From 4a78f8941669129869096b5a7ff5924503e9ea05 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Timo=20M=C3=BChlhaus?= <muehlhaus@bio.uni-kl.de>
Date: Mon, 21 Jan 2019 11:11:51 +0100
Subject: [PATCH 01/74] Init BioFSharp.BioTools

---
 .paket/Paket.Restore.targets                  |  10 +-
 BioFSharp.sln                                 |   8 +
 paket.dependencies                            |   2 +-
 paket.lock                                    | 909 +++++++++++++-----
 paket.references                              |   3 +-
 src/BioFSharp.BioTools/AssemblyInfo.fs        |  19 +
 .../BioFSharp.BioTools.fsproj                 |  24 +
 src/BioFSharp.BioTools/BioFSharp.BioTools.fsx | 103 ++
 src/BioFSharp.BioTools/Docker.fs              |   6 +
 9 files changed, 841 insertions(+), 243 deletions(-)
 create mode 100644 src/BioFSharp.BioTools/AssemblyInfo.fs
 create mode 100644 src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
 create mode 100644 src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
 create mode 100644 src/BioFSharp.BioTools/Docker.fs

diff --git a/.paket/Paket.Restore.targets b/.paket/Paket.Restore.targets
index b4f593eb..52f41c60 100644
--- a/.paket/Paket.Restore.targets
+++ b/.paket/Paket.Restore.targets
@@ -62,6 +62,9 @@
     <!-- see https://github.com/fsharp/fslang-design/blob/master/RFCs/FS-1032-fsharp-in-dotnet-sdk.md -->
     <DisableImplicitFSharpCoreReference>true</DisableImplicitFSharpCoreReference>
     <DisableImplicitSystemValueTupleReference>true</DisableImplicitSystemValueTupleReference>
+
+    <!-- Disable Paket restore under NCrunch build -->
+    <PaketRestoreDisabled Condition="'$(NCrunch)' == '1'">True</PaketRestoreDisabled>
   </PropertyGroup>
 
   <Target Name="PaketBootstrapping" Condition="Exists('$(PaketToolsPath)paket.bootstrapper.proj')">
@@ -102,7 +105,11 @@
       <PaketRestoreRequired Condition=" '$(PaketRestoreLockFileHash)' == '' ">true</PaketRestoreRequired>
     </PropertyGroup>
 
-    <PropertyGroup Condition="'$(PaketPropsVersion)' != '5.174.2' ">
+	<!-- 
+		This value should match the version in the props generated by paket 
+		If they differ, this means we need to do a restore in order to ensure correct dependencies
+	-->
+    <PropertyGroup Condition="'$(PaketPropsVersion)' != '5.185.3' ">
       <PaketRestoreRequired>true</PaketRestoreRequired>
     </PropertyGroup>
 
@@ -183,6 +190,7 @@
         <ExcludeAssets Condition=" '%(PaketReferencesFileLinesInfo.Splits)' == '6' And %(PaketReferencesFileLinesInfo.CopyLocal) == 'false'">runtime</ExcludeAssets>
         <ExcludeAssets Condition=" '%(PaketReferencesFileLinesInfo.Splits)' != '6' And %(PaketReferencesFileLinesInfo.AllPrivateAssets) == 'exclude'">runtime</ExcludeAssets>
         <Publish Condition=" '$(PackAsTool)' == 'true' ">true</Publish>
+        <AllowExplicitVersion>true</AllowExplicitVersion>
       </PackageReference>
     </ItemGroup>
 
diff --git a/BioFSharp.sln b/BioFSharp.sln
index 4826aaab..19daf818 100644
--- a/BioFSharp.sln
+++ b/BioFSharp.sln
@@ -94,6 +94,8 @@ Project("{6EC3EE1D-3C4E-46DD-8F32-0CC8E7565705}") = "BioFSharp.Vis", "src\BioFSh
 EndProject
 Project("{6EC3EE1D-3C4E-46DD-8F32-0CC8E7565705}") = "BioFSharp.ImgP", "src\BioFSharp.ImgP\BioFSharp.ImgP.fsproj", "{1EB6FB44-6B1E-4939-BF49-267D163959FF}"
 EndProject
+Project("{6EC3EE1D-3C4E-46DD-8F32-0CC8E7565705}") = "BioFSharp.BioTools", "src\BioFSharp.BioTools\BioFSharp.BioTools.fsproj", "{9E8A5AED-DD3C-4250-A9B2-164B08238F8E}"
+EndProject
 Global
 	GlobalSection(SolutionConfigurationPlatforms) = preSolution
 		Debug|Any CPU = Debug|Any CPU
@@ -148,6 +150,12 @@ Global
 		{1EB6FB44-6B1E-4939-BF49-267D163959FF}.Mono|Any CPU.Build.0 = Mono|Any CPU
 		{1EB6FB44-6B1E-4939-BF49-267D163959FF}.Release|Any CPU.ActiveCfg = Release|Any CPU
 		{1EB6FB44-6B1E-4939-BF49-267D163959FF}.Release|Any CPU.Build.0 = Release|Any CPU
+		{9E8A5AED-DD3C-4250-A9B2-164B08238F8E}.Debug|Any CPU.ActiveCfg = Debug|Any CPU
+		{9E8A5AED-DD3C-4250-A9B2-164B08238F8E}.Debug|Any CPU.Build.0 = Debug|Any CPU
+		{9E8A5AED-DD3C-4250-A9B2-164B08238F8E}.Mono|Any CPU.ActiveCfg = Debug|Any CPU
+		{9E8A5AED-DD3C-4250-A9B2-164B08238F8E}.Mono|Any CPU.Build.0 = Debug|Any CPU
+		{9E8A5AED-DD3C-4250-A9B2-164B08238F8E}.Release|Any CPU.ActiveCfg = Release|Any CPU
+		{9E8A5AED-DD3C-4250-A9B2-164B08238F8E}.Release|Any CPU.Build.0 = Release|Any CPU
 	EndGlobalSection
 	GlobalSection(SolutionProperties) = preSolution
 		HideSolutionNode = FALSE
diff --git a/paket.dependencies b/paket.dependencies
index 8874ee40..b51c5e72 100644
--- a/paket.dependencies
+++ b/paket.dependencies
@@ -1,4 +1,3 @@
-
 framework: auto-detect
 
 source https://nuget.org/api/v2
@@ -27,6 +26,7 @@ nuget FSharp.Stats.MSF
 
 
 clitool dotnet-fake
+nuget docker.dotnet
 
 group BioDB
     framework:net45
diff --git a/paket.lock b/paket.lock
index 70afd277..a31b0be9 100644
--- a/paket.lock
+++ b/paket.lock
@@ -1,270 +1,699 @@
-RESTRICTION: || (== net45) (== net47) (== netstandard2.0)
+RESTRICTION: || (== net45) (== net47) (== netcoreapp2.1) (== netstandard2.0)
 NUGET
   remote: https://www.nuget.org/api/v2
     Alea (3.0.4)
-    Argu (5.1)
-      FSharp.Core (>= 4.0.0.1) - restriction: || (== net45) (== net47) (&& (== netstandard2.0) (>= net45))
-      FSharp.Core (>= 4.3.2) - restriction: || (&& (== net47) (< net45) (>= netstandard2.0)) (== netstandard2.0)
-      System.Configuration.ConfigurationManager (>= 4.4) - restriction: || (&& (== net47) (< net45) (>= netstandard2.0)) (== netstandard2.0)
-    BenchmarkDotNet (0.11.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
-      CommandLineParser (>= 2.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
-      Microsoft.CodeAnalysis.CSharp (>= 2.9) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
-      Microsoft.DotNet.PlatformAbstractions (>= 2.1) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
-      Microsoft.Win32.Registry (>= 4.5) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
-      System.Collections.Immutable (>= 1.5) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
-      System.Diagnostics.FileVersionInfo (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
-      System.Management (>= 4.5) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
-      System.Reflection.Emit.Lightweight (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
-      System.Reflection.Metadata (>= 1.6) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
-      System.Runtime.InteropServices.RuntimeInformation (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
-      System.Threading.Tasks.Extensions (>= 4.5.1) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
-      System.ValueTuple (>= 4.4) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
-      System.Xml.XmlSerializer (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
-      System.Xml.XPath.XmlDocument (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
-    CommandLineParser (2.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
-      System.Collections (>= 4.0.11-rc2-24027) - restriction: || (&& (== net45) (>= netstandard1.5)) (== net47) (== netstandard2.0)
-      System.Console (>= 4.0.0-rc2-24027) - restriction: || (&& (== net45) (>= netstandard1.5)) (== net47) (== netstandard2.0)
-      System.Diagnostics.Debug (>= 4.0.11-rc2-24027) - restriction: || (&& (== net45) (>= netstandard1.5)) (== net47) (== netstandard2.0)
-      System.Globalization (>= 4.0.11-rc2-24027) - restriction: || (&& (== net45) (>= netstandard1.5)) (== net47) (== netstandard2.0)
-      System.IO (>= 4.1.0-rc2-24027) - restriction: || (&& (== net45) (>= netstandard1.5)) (== net47) (== netstandard2.0)
-      System.Linq (>= 4.1.0-rc2-24027) - restriction: || (&& (== net45) (>= netstandard1.5)) (== net47) (== netstandard2.0)
-      System.Linq.Expressions (>= 4.0.11-rc2-24027) - restriction: || (&& (== net45) (>= netstandard1.5)) (== net47) (== netstandard2.0)
-      System.Reflection (>= 4.1.0-rc2-24027) - restriction: || (&& (== net45) (>= netstandard1.5)) (== net47) (== netstandard2.0)
-      System.Reflection.Extensions (>= 4.0.1-rc2-24027) - restriction: || (&& (== net45) (>= netstandard1.5)) (== net47) (== netstandard2.0)
-      System.Reflection.TypeExtensions (>= 4.1.0-rc2-24027) - restriction: || (&& (== net45) (>= netstandard1.5)) (== net47) (== netstandard2.0)
-      System.Resources.ResourceManager (>= 4.0.1-rc2-24027) - restriction: || (&& (== net45) (>= netstandard1.5)) (== net47) (== netstandard2.0)
-      System.Runtime (>= 4.1.0-rc2-24027) - restriction: || (&& (== net45) (>= netstandard1.5)) (== net47) (== netstandard2.0)
-      System.Runtime.Extensions (>= 4.1.0-rc2-24027) - restriction: || (&& (== net45) (>= netstandard1.5)) (== net47) (== netstandard2.0)
-    dotnet-fake (5.10.1) - clitool: true
-    Expecto (8.6)
-      Argu (>= 5.1) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
-      Mono.Cecil (>= 0.10) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
-      System.Diagnostics.FileVersionInfo (>= 4.3) - restriction: || (&& (== net45) (>= netstandard2.0)) (&& (== net47) (< net461) (>= netstandard2.0)) (== netstandard2.0)
-    Expecto.BenchmarkDotNet (8.6)
-      BenchmarkDotNet (>= 0.10.14) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
-      FSharp.Core (>= 4.3.4) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
-    Expecto.FsCheck (8.6)
-      Expecto (>= 8.6) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
-      FsCheck (>= 2.10.4) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
-    Expecto.VisualStudio.TestAdapter (10.0.0) - version_in_path: true
-      Expecto (>= 8.0 < 9.0) - restriction: || (&& (== net45) (>= net461)) (== net47) (&& (== netstandard2.0) (>= net461))
-      FSharp.Core (>= 4.0 < 5.0) - restriction: || (&& (== net45) (>= net461)) (== net47) (&& (== netstandard2.0) (>= net461))
-      Microsoft.TestPlatform.ObjectModel (>= 15.0 < 16.0) - restriction: || (&& (== net45) (>= net461)) (== net47) (&& (== netstandard2.0) (>= net461))
-      Mono.Cecil (>= 0.10 < 0.11) - restriction: || (&& (== net45) (>= net461)) (== net47) (&& (== netstandard2.0) (>= net461))
-      Newtonsoft.Json (>= 10.0 < 11.0) - restriction: || (&& (== net45) (>= net461)) (== net47) (&& (== netstandard2.0) (>= net461))
-    FsCheck (2.13) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
-      FSharp.Core (>= 4.2.3) - restriction: || (&& (== net45) (>= net452)) (&& (== net45) (>= netstandard1.6)) (== net47) (== netstandard2.0)
+    Argu (5.2)
+      FSharp.Core (>= 4.0.0.1) - restriction: || (== net45) (== net47) (&& (== netcoreapp2.1) (>= net45)) (&& (== netstandard2.0) (>= net45))
+      FSharp.Core (>= 4.3.2) - restriction: || (&& (== net47) (< net45) (>= netstandard2.0)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Configuration.ConfigurationManager (>= 4.4) - restriction: || (&& (== net47) (< net45) (>= netstandard2.0)) (== netcoreapp2.1) (== netstandard2.0)
+    BenchmarkDotNet (0.11.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (== netcoreapp2.1) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
+      CommandLineParser (>= 2.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
+      Microsoft.CodeAnalysis.CSharp (>= 2.9) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
+      Microsoft.DotNet.PlatformAbstractions (>= 2.1) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
+      Microsoft.Win32.Registry (>= 4.5) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
+      System.Collections.Immutable (>= 1.5) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
+      System.Diagnostics.FileVersionInfo (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
+      System.Management (>= 4.5) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
+      System.Reflection.Emit.Lightweight (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
+      System.Reflection.Metadata (>= 1.6) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
+      System.Runtime.InteropServices.RuntimeInformation (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
+      System.Threading.Tasks.Extensions (>= 4.5.1) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
+      System.ValueTuple (>= 4.4) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
+      System.Xml.XmlSerializer (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
+      System.Xml.XPath.XmlDocument (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
+    Chessie (0.6) - restriction: || (&& (== net45) (>= netcoreapp2.0)) (&& (== net47) (>= netcoreapp2.0)) (== netcoreapp2.1) (&& (== netstandard2.0) (>= netcoreapp2.0))
+      FSharp.Core (>= 4.0.1.7-alpha) - restriction: || (&& (== net45) (>= netstandard1.6)) (&& (== net47) (>= netstandard1.6)) (== netcoreapp2.1) (== netstandard2.0)
+      NETStandard.Library (>= 1.6) - restriction: || (&& (== net45) (>= netstandard1.6)) (&& (== net47) (>= netstandard1.6)) (== netcoreapp2.1) (== netstandard2.0)
+    CommandLineParser (2.4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (== netcoreapp2.1) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
+    Docker.DotNet (3.125.2)
+      Newtonsoft.Json (>= 9.0.1)
+      System.Buffers (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (== net47) (&& (== netcoreapp2.1) (>= net46)) (&& (== netcoreapp2.1) (< netstandard2.0)) (&& (== netstandard2.0) (>= net46))
+      System.Buffers (>= 4.4) - restriction: || (&& (== net47) (< net45) (>= netstandard2.0)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Runtime (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (== net47) (&& (== netcoreapp2.1) (>= net46)) (&& (== netstandard2.0) (>= net46))
+      System.ValueTuple (>= 4.4)
+    dotnet-fake (5.12) - clitool: true
+      Fake.Core.CommandLineParsing (>= 5.12) - restriction: || (&& (== net45) (>= netcoreapp2.0)) (&& (== net47) (>= netcoreapp2.0)) (== netcoreapp2.1) (&& (== netstandard2.0) (>= netcoreapp2.0))
+      Fake.Runtime (>= 5.12) - restriction: || (&& (== net45) (>= netcoreapp2.0)) (&& (== net47) (>= netcoreapp2.0)) (== netcoreapp2.1) (&& (== netstandard2.0) (>= netcoreapp2.0))
+      FSharp.Core (>= 4.5.4) - restriction: || (&& (== net45) (>= netcoreapp2.0)) (&& (== net47) (>= netcoreapp2.0)) (== netcoreapp2.1) (&& (== netstandard2.0) (>= netcoreapp2.0))
+      Microsoft.NETCore.App (>= 2.0) - restriction: || (&& (== net45) (>= netcoreapp2.0)) (&& (== net47) (>= netcoreapp2.0)) (== netcoreapp2.1) (&& (== netstandard2.0) (>= netcoreapp2.0))
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+      Paket.Core (>= 5.193) - restriction: || (&& (== net45) (>= netcoreapp2.0)) (&& (== net47) (>= netcoreapp2.0)) (== netcoreapp2.1) (&& (== netstandard2.0) (>= netcoreapp2.0))
+    Expecto (8.7)
+      Argu (>= 5.2) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
+      Mono.Cecil (>= 0.10.1) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
+      System.Diagnostics.FileVersionInfo (>= 4.3) - restriction: || (&& (== net45) (>= netstandard2.0)) (&& (== net47) (< net461) (>= netstandard2.0)) (== netcoreapp2.1) (== netstandard2.0)
+    Expecto.BenchmarkDotNet (8.7)
+      BenchmarkDotNet (>= 0.10.14) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (== netcoreapp2.1) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
+      FSharp.Core (>= 4.3.4) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (== netcoreapp2.1) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
+    Expecto.FsCheck (8.7)
+      Expecto (>= 8.7) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
+      FsCheck (>= 2.13) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
+    Expecto.VisualStudio.TestAdapter (10.0.1) - version_in_path: true
+      Expecto (>= 8.0 < 9.0) - restriction: || (&& (== net45) (>= net461)) (== net47) (&& (== netcoreapp2.1) (>= net461)) (&& (== netstandard2.0) (>= net461))
+      FSharp.Core (>= 4.0 < 5.0) - restriction: || (&& (== net45) (>= net461)) (== net47) (&& (== netcoreapp2.1) (>= net461)) (&& (== netstandard2.0) (>= net461))
+      Microsoft.TestPlatform.ObjectModel (>= 15.0 < 16.0) - restriction: || (&& (== net45) (>= net461)) (== net47) (&& (== netcoreapp2.1) (>= net461)) (&& (== netstandard2.0) (>= net461))
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+      System.Globalization (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.IO (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Reflection (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Resources.ResourceManager (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Runtime (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Runtime.Extensions (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Text.Encoding (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Threading (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Xml.ReaderWriter (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+    System.Xml.XmlDocument (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (== netcoreapp2.1) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
+      System.Collections (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Diagnostics.Debug (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Globalization (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.IO (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Resources.ResourceManager (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Runtime (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Runtime.Extensions (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Text.Encoding (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Threading (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Xml.ReaderWriter (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+    System.Xml.XmlSerializer (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (== netcoreapp2.1) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
+      System.Collections (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Globalization (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.IO (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Linq (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Reflection (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Reflection.Emit (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Reflection.Emit.ILGeneration (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Reflection.Extensions (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Reflection.Primitives (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Reflection.TypeExtensions (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Resources.ResourceManager (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Runtime (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Runtime.Extensions (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Text.RegularExpressions (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Threading (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Xml.ReaderWriter (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Xml.XmlDocument (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
+    System.Xml.XPath (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (== netcoreapp2.1) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
+      System.Collections (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Diagnostics.Debug (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Globalization (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.IO (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Resources.ResourceManager (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Runtime (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Runtime.Extensions (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Threading (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Xml.ReaderWriter (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+    System.Xml.XPath.XDocument (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (== netcoreapp2.1) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
+      System.Diagnostics.Debug (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Linq (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Resources.ResourceManager (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Runtime (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Runtime.Extensions (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Threading (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Xml.ReaderWriter (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Xml.XDocument (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Xml.XPath (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard1.3)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
+    System.Xml.XPath.XmlDocument (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (== netcoreapp2.1) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
+      System.Collections (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Globalization (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.IO (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Resources.ResourceManager (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Runtime (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Runtime.Extensions (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Threading (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Xml.ReaderWriter (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
+      System.Xml.XmlDocument (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard1.3)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
+      System.Xml.XPath (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard1.3)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
+    YamlDotNet (5.3)
   remote: paket-files/github.com/CSBiology/FSharp.Stats
-    FSharp.Stats (0.0.1)
-    FSharp.Stats.MSF (0.0.1)
+    FSharp.Stats (0.0.13)
+    FSharp.Stats.MSF (0.0.13)
   remote: paket-files/github.com/CSBiology/FSharpAux
-    FSharpAux (0.0.12)
-    FSharpAux.IO (0.0.12)
+    FSharpAux (0.0.13)
+    FSharpAux.IO (0.0.13)
 GIT
   remote: https://github.com/CSBiology/FSharpAux.git
-     (8b77b4f32aaa1f09c5cf436a61f6c446c27ba28e)
+     (9b35d33d818bdea8da54b75a060c309b3ed509bf)
       path: /
   remote: https://github.com/CSBiology/FSharp.Stats.git
-     (4bf70fc0ddfb288cb7f166382b4c3d41b14bf415)
+     (e2ab6cf7746aadf50e01aa98a6666fdac5aefbc1)
       path: /
 GROUP BioDB
 RESTRICTION: == net45
diff --git a/paket.references b/paket.references
index 999041f6..2492401e 100644
--- a/paket.references
+++ b/paket.references
@@ -1 +1,2 @@
-dotnet-fake
\ No newline at end of file
+dotnet-fake
+docker.dotnet
\ No newline at end of file
diff --git a/src/BioFSharp.BioTools/AssemblyInfo.fs b/src/BioFSharp.BioTools/AssemblyInfo.fs
new file mode 100644
index 00000000..a25b1bb8
--- /dev/null
+++ b/src/BioFSharp.BioTools/AssemblyInfo.fs
@@ -0,0 +1,19 @@
+// Auto-Generated by FAKE; do not edit
+namespace System
+open System.Reflection
+
+[<assembly: AssemblyTitleAttribute("BioFSharp.BioTools")>]
+[<assembly: AssemblyProductAttribute("BioFSharp")>]
+[<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
+[<assembly: AssemblyVersionAttribute("0.0.12")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.12")>]
+[<assembly: AssemblyConfigurationAttribute("Release")>]
+do ()
+
+module internal AssemblyVersionInformation =
+    let [<Literal>] AssemblyTitle = "BioFSharp.BioTools"
+    let [<Literal>] AssemblyProduct = "BioFSharp"
+    let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
+    let [<Literal>] AssemblyVersion = "0.0.12"
+    let [<Literal>] AssemblyFileVersion = "0.0.12"
+    let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
new file mode 100644
index 00000000..cc40fdd8
--- /dev/null
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
@@ -0,0 +1,24 @@
+<?xml version="1.0" encoding="utf-8"?>
+<Project Sdk="Microsoft.NET.Sdk">
+  <PropertyGroup>
+    <TargetFrameworks>net45;net47;netstandard2.0</TargetFrameworks>
+    <RootNamespace>BioFSharp.BioTools</RootNamespace>
+    <AssemblyName>BioFSharp.BioTools</AssemblyName>
+    <Name>BioFSharp.BioTools</Name>
+    <OutputType>Library</OutputType>
+    <GenerateDocumentationFile>true</GenerateDocumentationFile>
+    <!-- Optional: Declare that the Repository URL can be published to NuSpec -->
+    <PublishRepositoryUrl>true</PublishRepositoryUrl>
+    <!-- Optional: Embed source files that are not tracked by the source control manager to the PDB -->
+    <EmbedUntrackedSources>true</EmbedUntrackedSources>
+    <!-- Optional: Include PDB in the built .nupkg -->
+    <AllowedOutputExtensionsInPackageBuildOutputFolder>$(AllowedOutputExtensionsInPackageBuildOutputFolder);.pdb</AllowedOutputExtensionsInPackageBuildOutputFolder>
+    <Configurations>Debug;Release;Mono</Configurations>
+  </PropertyGroup>
+  <ItemGroup>
+    <Compile Include="Docker.fs" />
+    <None Include="BioFSharp.BioTools.fsx" />
+  </ItemGroup>
+  <Import Project="..\..\.paket\Paket.Restore.targets" />
+</Project>
+
diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
new file mode 100644
index 00000000..95d7523e
--- /dev/null
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
@@ -0,0 +1,103 @@
+#r "netstandard"
+#r "../../packages/Newtonsoft.Json.10.0.3/lib/netstandard1.3/Newtonsoft.Json.dll"
+#r "../../packages/System.Buffers/lib/netstandard2.0/System.Buffers.dll"
+#r "../../packages/Docker.DotNet/lib/netstandard2.0/Docker.DotNet.dll"
+
+
+open System.Threading
+open System.Threading
+// Include CsbScaffold
+// If you want to use the wrappers for unmanaged LAPACK functions from of FSharp.Stats 
+// include the path to the .lib folder manually to your PATH environment variable and make sure you set FSI to 64 bit
+
+// use the following lines of code to ensure that LAPACK functionalities are enabled if you want to use them
+// fails with "MKL service either not available, or not started" if lib folder is not included in PATH.
+//open FSharp.Stats
+//FSharp.Stats.Algebra.LinearAlgebra.Service()
+
+open Docker.DotNet
+open System.Threading
+open System.Buffers
+open System.Threading.Tasks
+
+let pipe = System.Uri("npipe://./pipe/docker_engine")
+
+let config = new DockerClientConfiguration(pipe)
+let client = config.CreateClient()
+
+let createByImage (client:DockerClient) imageName =
+    async {
+        let param = Models.CreateContainerParameters()
+        param.Image <- imageName
+        param.Cmd <- System.Collections.Generic.List(["echo"; "hello world"])
+        let! container =  
+            client.Containers.CreateContainerAsync (param,CancellationToken.None)
+            |> Async.AwaitTask
+        return container.ID
+    }
+
+
+let result =
+    async {
+        let paramLog = Models.ContainerLogsParameters() // (Stdout = System.Nullable<bool>(true),Stdin = System.Nullable<bool>(true))
+        paramLog.ShowStdout <- System.Nullable<bool>(true)
+        let paramRun = Models.ContainerStartParameters ()
+        
+        //let id = 
+        //    "4243adc7f3832ea35bdaad79aabe86f8e1c54f5c3a799cc72e060a8402bc24cb"
+        
+        let! id = createByImage client "ubuntu"
+
+        let! isRunnig =  
+            client.Containers.StartContainerAsync(id,paramRun,CancellationToken.None)
+            |> Async.AwaitTask
+        
+        let! wait = 
+            client.Containers.WaitContainerAsync(id,CancellationToken.None)
+            |> Async.AwaitTask
+        
+        let! logs =
+            client.Containers.GetContainerLogsAsync (id,paramLog,CancellationToken.None)
+            |> Async.AwaitTask
+        
+        return logs
+    } 
+    |> Async.RunSynchronously
+
+
+let tmp : array<byte> = Array.zeroCreate 1024
+result.Read(tmp,0,1024)
+
+System.Text.Encoding.UTF8.GetString(tmp,0,1024)
+
+//let stream = 
+//    async {
+//        let paramAttach = Models.ContainerAttachParameters(Stdout = System.Nullable<bool>(true),Stdin = System.Nullable<bool>(true))
+//        let paramRun = Models.ContainerStartParameters ()
+        
+//        let msg = System.Text.Encoding.UTF8.GetBytes("sh -c echo hello world\n")
+        
+//        let! isRunnig =  
+//            client.Containers.StartContainerAsync("4243adc7f3832ea35bdaad79aabe86f8e1c54f5c3a799cc72e060a8402bc24cb",paramRun,CancellationToken.None)
+//            |> Async.AwaitTask
+//        if isRunnig then 
+//            let! stream =  
+//                client.Containers.AttachContainerAsync("4243adc7f3832ea35bdaad79aabe86f8e1c54f5c3a799cc72e060a8402bc24cb",true,paramAttach,CancellationToken.None) 
+//                |> Async.AwaitTask
+//            //do! stream.WriteAsync(msg,0,msg.Length,CancellationToken.None) |> Async.AwaitTask
+//            //let! tmp = stream. ReadOutputToEndAsync(CancellationToken.None)|> Async.AwaitTask
+//            //let! tmp = stream. CopyOutputToAsync()|> Async.AwaitTask
+            
+//            return ("","")//(tmp.Item1,tmp.Item2)
+//        else
+//            return ("och nöö","och nöö")
+//    } 
+//    |> Async.RunSynchronously
+
+
+// async {
+//     let msg = System.Text.Encoding.UTF8.GetBytes("echo 'hello world'")
+//     do! stream.WriteAsync(msg,0,msg.Length,CancellationToken.None) |> Async.AwaitTask
+//     let! tmp = stream.ReadOutputToEndAsync(CancellationToken.None)|> Async.AwaitTask
+//     return tmp
+// }|> Async.RunSynchronously
\ No newline at end of file
diff --git a/src/BioFSharp.BioTools/Docker.fs b/src/BioFSharp.BioTools/Docker.fs
new file mode 100644
index 00000000..8ba320ea
--- /dev/null
+++ b/src/BioFSharp.BioTools/Docker.fs
@@ -0,0 +1,6 @@
+namespace BioFSharp.BioTools
+
+/// Docker helper
+module Docker =
+    
+    let a = 42        

From fac971f528f39345a5d428029c87592ef3c792bb Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Timo=20M=C3=BChlhaus?= <muehlhaus@bio.uni-kl.de>
Date: Mon, 21 Jan 2019 12:31:47 +0100
Subject: [PATCH 02/74] Changing Mono config for Travis CI

---
 BioFSharp.sln | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/BioFSharp.sln b/BioFSharp.sln
index 19daf818..df66195c 100644
--- a/BioFSharp.sln
+++ b/BioFSharp.sln
@@ -152,8 +152,8 @@ Global
 		{1EB6FB44-6B1E-4939-BF49-267D163959FF}.Release|Any CPU.Build.0 = Release|Any CPU
 		{9E8A5AED-DD3C-4250-A9B2-164B08238F8E}.Debug|Any CPU.ActiveCfg = Debug|Any CPU
 		{9E8A5AED-DD3C-4250-A9B2-164B08238F8E}.Debug|Any CPU.Build.0 = Debug|Any CPU
-		{9E8A5AED-DD3C-4250-A9B2-164B08238F8E}.Mono|Any CPU.ActiveCfg = Debug|Any CPU
-		{9E8A5AED-DD3C-4250-A9B2-164B08238F8E}.Mono|Any CPU.Build.0 = Debug|Any CPU
+		{9E8A5AED-DD3C-4250-A9B2-164B08238F8E}.Mono|Any CPU.ActiveCfg = Mono|Any CPU
+		{9E8A5AED-DD3C-4250-A9B2-164B08238F8E}.Mono|Any CPU.Build.0 = Mono|Any CPU
 		{9E8A5AED-DD3C-4250-A9B2-164B08238F8E}.Release|Any CPU.ActiveCfg = Release|Any CPU
 		{9E8A5AED-DD3C-4250-A9B2-164B08238F8E}.Release|Any CPU.Build.0 = Release|Any CPU
 	EndGlobalSection

From 5d324a2bd818a08660f83bf3a8eee32361762334 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Timo=20M=C3=BChlhaus?= <muehlhaus@bio.uni-kl.de>
Date: Mon, 21 Jan 2019 17:55:06 +0100
Subject: [PATCH 03/74] Add low-level support for docker  API using
 docker.dotnet

---
 src/BioFSharp.BioTools/BioFSharp.BioTools.fsx |   2 +
 src/BioFSharp.BioTools/Docker.fs              | 334 +++++++++++++++++-
 2 files changed, 335 insertions(+), 1 deletion(-)

diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
index 95d7523e..aaab55c1 100644
--- a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
@@ -59,6 +59,8 @@ let result =
         let! logs =
             client.Containers.GetContainerLogsAsync (id,paramLog,CancellationToken.None)
             |> Async.AwaitTask
+
+            
         
         return logs
     } 
diff --git a/src/BioFSharp.BioTools/Docker.fs b/src/BioFSharp.BioTools/Docker.fs
index 8ba320ea..934512d8 100644
--- a/src/BioFSharp.BioTools/Docker.fs
+++ b/src/BioFSharp.BioTools/Docker.fs
@@ -1,6 +1,338 @@
 namespace BioFSharp.BioTools
 
+open System
+open System.Threading
+open Docker.DotNet
+open Docker.DotNet.Models
+
 /// Docker helper
 module Docker =
     
-    let a = 42        
+    /// Connect to docker engine (docker deamon)
+    let connect str =
+        (new DockerClientConfiguration(new Uri(str)) ).CreateClient()
+    
+    module Image = 
+        
+        
+        /// Provides a set of static methods for creating Image parameter.
+        type ImagesParams =
+
+            /// Creates ImagesListParameters for pre-filtering list function
+            static member InitImagesListParameters
+                (
+                    ?All,
+                    ?Filters,
+                    ?MatchName
+                ) = 
+
+                let param = new ImagesListParameters()                
+                All       |> Option.iter (fun nv -> param.set_All (Nullable<bool>(nv)))
+                Filters   |> Option.iter param.set_Filters
+                MatchName |> Option.iter param.set_MatchName
+                
+                param
+
+            /// Creates ImagesCreateParameters
+            static member InitImagesCreateParameters
+                (
+                    ?FromImage,
+                    ?FromSrc,
+                    ?Repo,
+                    ?Tag
+                ) = 
+                
+                let param = new ImagesCreateParameters()                                
+                FromImage |> Option.iter param.set_FromImage
+                FromSrc   |> Option.iter param.set_FromSrc
+                Repo      |> Option.iter param.set_Repo
+                Tag       |> Option.iter param.set_Tag
+
+                param
+        
+        
+        /// Lists available images with ImagesListParameters for filtering (async)
+        let listImagesWithAsync (connection:DockerClient) (param:ImagesListParameters) =
+            //  ImagesListParameters are only for filtering
+            async {                
+                let! tmp = 
+                    connection.Images. ListImagesAsync(param)              
+                    |> Async.AwaitTask                    
+                return (tmp |> Seq.map id)
+                }
+
+
+        /// Lists all available images (async)
+        let listImagesAsync (connection:DockerClient) =
+            listImagesWithAsync connection (ImagesParams.InitImagesListParameters())
+        
+        
+        /// Lists all available images
+        let listImages (connection:DockerClient) =
+            listImagesAsync connection
+            |> Async.RunSynchronously      
+
+
+
+
+    module Container =        
+        
+ 
+        /// Provides a set of static methods for creating Image parameter.
+        type ContainerParams =
+
+            /// Creates CreateContainerParameters
+            static member InitCreateContainerParameters
+                (
+                    ?Hostname,
+                    ?Domainname,
+                    ?User,
+                    ?AttachStdin,
+                    ?AttachStdout,
+                    ?AttachStderr,
+                    ?ExposedPorts,
+                    ?Tty,
+                    ?OpenStdin,
+                    ?StdinOnce,
+                    ?Env : seq<string>,
+                    ?Cmd : seq<string>,
+                    ?Healthcheck,
+                    ?ArgsEscaped,
+                    ?Image,
+                    ?Volumes,
+                    ?WorkingDir,
+                    ?Entrypoint : seq<string>,
+                    ?NetworkDisabled,
+                    ?MacAddress,
+                    ?OnBuild : seq<string>,
+                    ?Labels,
+                    ?StopSignal,
+                    ?StopTimeout,
+                    ?Shell : seq<string>
+                ) = 
+                
+                let param = new CreateContainerParameters()
+                
+                Hostname         |> Option.iter param.set_Hostname       
+                Domainname       |> Option.iter param.set_Domainname     
+                User             |> Option.iter param.set_User           
+                AttachStdin      |> Option.iter param.set_AttachStdin    
+                AttachStdout     |> Option.iter param.set_AttachStdout   
+                AttachStderr     |> Option.iter param.set_AttachStderr   
+                ExposedPorts     |> Option.iter param.set_ExposedPorts   
+                Tty              |> Option.iter param.set_Tty            
+                OpenStdin        |> Option.iter param.set_OpenStdin      
+                StdinOnce        |> Option.iter param.set_StdinOnce      
+                Env              |> Option.iter (fun v -> param.set_Env (Collections.Generic.List(v)) )            
+                Cmd              |> Option.iter (fun v -> param.set_Cmd (Collections.Generic.List(v)) )                
+                Healthcheck      |> Option.iter param.set_Healthcheck    
+                ArgsEscaped      |> Option.iter param.set_ArgsEscaped    
+                Image            |> Option.iter param.set_Image          
+                Volumes          |> Option.iter param.set_Volumes        
+                WorkingDir       |> Option.iter param.set_WorkingDir     
+                Entrypoint       |> Option.iter (fun v -> param.set_Entrypoint (Collections.Generic.List(v)) )      
+                NetworkDisabled  |> Option.iter param.set_NetworkDisabled
+                MacAddress       |> Option.iter param.set_MacAddress     
+                OnBuild          |> Option.iter (fun v -> param.set_OnBuild (Collections.Generic.List(v)) )         
+                Labels           |> Option.iter param.set_Labels         
+                StopSignal       |> Option.iter param.set_StopSignal     
+                StopTimeout      |> Option.iter (fun v -> param.set_StopTimeout (Nullable<TimeSpan>(v) ) )   
+                Shell            |> Option.iter (fun v -> param.set_Shell (Collections.Generic.List(v)) )  
+
+                param
+
+                
+            /// Creates ContainerStartParameters
+            static member InitContainerStartParameters
+                (                    
+                    ?DetachKeys 
+                ) = 
+                
+                let param = new ContainerStartParameters()                
+                DetachKeys         |> Option.iter param.set_DetachKeys       
+
+                param
+
+
+            /// Creates ContainerLogsParameters
+            static member InitContainerLogsParameters
+                (                    
+                    ?Follow,
+                    ?ShowStderr,
+                    ?ShowStdout,
+                    ?Since,
+                    ?Tail,
+                    ?Timestamps
+                ) = 
+                
+                let param = new ContainerLogsParameters()
+                Follow         |> Option.iter (fun v -> param.set_Follow     (Nullable<bool>(v) ) )
+                ShowStderr     |> Option.iter (fun v -> param.set_ShowStderr (Nullable<bool>(v) ) )
+                ShowStdout     |> Option.iter (fun v -> param.set_ShowStdout (Nullable<bool>(v) ) )
+                Since          |> Option.iter param.set_Since
+                Tail           |> Option.iter param.set_Tail
+                Timestamps     |> Option.iter (fun v -> param.set_Timestamps (Nullable<bool>(v) ) )
+                                
+                param
+
+
+        /// Creates docker container with CreateContainerParameters for config (async)
+        let createContainerWithAsync (connection:DockerClient) (param:CreateContainerParameters) =        
+            async {              
+                let! tmp = 
+                    connection.Containers.CreateContainerAsync(param)
+                    |> Async.AwaitTask            
+        
+                return tmp
+                }   
+                
+
+        /// Creates docker container of an image given by image name (async)
+        let createContainerByImageAsync (connection:DockerClient) imageName =            
+            async {         
+                let param = ContainerParams.InitCreateContainerParameters(Image=imageName)                
+                //param.Cmd <-  Collections.Generic.List<string>(["/bin/bash";"c";"echo 'Hello'"])        
+                let! tmp = 
+                    connection.Containers.CreateContainerAsync(param)
+                    |> Async.AwaitTask            
+        
+                return tmp
+                }   
+                
+
+        /// Creates docker container of an image given by image name (async)    
+        let createContainerByImage (connection:DockerClient) imageName =
+            createContainerByImageAsync connection imageName
+            |>  Async.RunSynchronously 
+
+
+        /// Start container with CreateContainerParameters for config (async)
+        let startContainerWithAsync (connection:DockerClient) (param:ContainerStartParameters) id =        
+            async {              
+                let! isRunnig = 
+                    connection.Containers.StartContainerAsync(id,param,CancellationToken.None)
+                    |> Async.AwaitTask            
+        
+                return isRunnig
+                }   
+
+
+        /// Start container by a given ID (async)
+        let startContainerAsync (connection:DockerClient) id =        
+            startContainerWithAsync connection (ContainerParams.InitContainerStartParameters()) id
+
+
+        /// Start container by a given ID
+        let startContainer (connection:DockerClient) id =        
+            startContainerWithAsync connection (ContainerParams.InitContainerStartParameters()) id
+            |> Async.RunSynchronously
+
+
+        /// Wait for container (async)
+        let waitContainerAsync (connection:DockerClient) id =        
+            async {              
+                let! tmp = 
+                    connection.Containers.WaitContainerAsync(id,CancellationToken.None)
+                    |> Async.AwaitTask            
+        
+                return tmp
+                }   
+
+        /// Wait for container 
+        let waitContainer (connection:DockerClient) id =        
+            waitContainerAsync connection id
+            |> Async.RunSynchronously
+
+       
+        /// Get logs from container (async)
+        let getContainerLogsAsync (connection:DockerClient) param id =        
+            async {                              
+                let! tmp = 
+                    connection.Containers.GetContainerLogsAsync(id,param,CancellationToken.None)
+                    |> Async.AwaitTask            
+        
+                return tmp
+                }   
+
+        /// Get logs from container and show StdOut
+        let getContainerLogs (connection:DockerClient) id =        
+            getContainerLogsAsync connection (ContainerParams.InitContainerLogsParameters(ShowStdout=true)) id
+            |> Async.RunSynchronously
+       
+
+    module Volumes =
+        /// Provides a set of static methods for creating Image parameter.
+        type VolumesParams =
+    
+            /// Creates ContainerStartParameters
+            static member InitVolumesCreateParameters
+                (                    
+                    ?Driver,
+                    ?DriverOpts,
+                    ?Labels,
+                    ?Name
+
+                ) = 
+                
+                let param = new VolumesCreateParameters()
+                Driver     |> Option.iter param.set_Driver
+                DriverOpts |> Option.iter param.set_DriverOpts
+                Labels     |> Option.iter param.set_Labels
+                Name       |> Option.iter param.set_Name    
+
+                param
+
+        /// Create volume with VolumesCreateParameters (async)
+        let createAsync (connection:DockerClient) param =        
+            async {                              
+                let! tmp = 
+                    connection.Volumes.CreateAsync(param,CancellationToken.None)
+                    |> Async.AwaitTask            
+        
+                return tmp
+                } 
+
+
+        /// Create volume with VolumesCreateParameters
+        let create (connection:DockerClient) param =        
+            createAsync connection param
+            |> Async.RunSynchronously
+
+
+        /// Inspect volume (async)
+        let inspectAsync (connection:DockerClient) name =        
+            async {                              
+                let! tmp = 
+                    connection.Volumes.InspectAsync(name,CancellationToken.None)
+                    |> Async.AwaitTask            
+        
+                return tmp
+                } 
+
+
+        /// Inspect volume 
+        let inspect (connection:DockerClient) name =        
+            inspectAsync connection name
+            |> Async.RunSynchronously
+
+
+        /// List volume (async)
+        let listVolumesAsync (connection:DockerClient) =        
+            async {                              
+                let! tmp = 
+                    connection.Volumes.ListAsync(CancellationToken.None)
+                    |> Async.AwaitTask            
+        
+                return tmp
+                } 
+
+
+        /// List volume 
+        let listVolumes (connection:DockerClient) =        
+            listVolumesAsync connection
+            |> Async.RunSynchronously
+
+
+
+
+

From b050d9fe8e846c61f28573de2ac15c09b622d14c Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Timo=20M=C3=BChlhaus?= <muehlhaus@bio.uni-kl.de>
Date: Wed, 30 Jan 2019 19:20:18 +0100
Subject: [PATCH 04/74] Add BioContainer support

---
 src/BioFSharp.BioTools/BioContainer.fs        |  84 +++++
 .../BioFSharp.BioTools.fsproj                 |   1 +
 src/BioFSharp.BioTools/BioFSharp.BioTools.fsx | 346 ++++++++++++++----
 src/BioFSharp.BioTools/Docker.fs              | 313 +++++++++++++++-
 4 files changed, 678 insertions(+), 66 deletions(-)
 create mode 100644 src/BioFSharp.BioTools/BioContainer.fs

diff --git a/src/BioFSharp.BioTools/BioContainer.fs b/src/BioFSharp.BioTools/BioContainer.fs
new file mode 100644
index 00000000..e17ede76
--- /dev/null
+++ b/src/BioFSharp.BioTools/BioContainer.fs
@@ -0,0 +1,84 @@
+namespace BioFSharp.BioTools
+
+open System
+open System.Threading
+open Docker.DotNet
+open Docker.DotNet.Models
+
+/// BioContainer helper
+module BioContainer =
+    
+    open Docker
+
+
+    //let parseSgdId   = Regex.tryEitherParse SgdId @"SGDID:\w\d+"  
+
+    
+    /// Connect to docker engine (docker deamon)
+    let connect str =
+        (new DockerClientConfiguration(new Uri(str)) ).CreateClient()
+
+
+
+
+    let runCmdAsync (connection:DockerClient) (dockerid: DockerId) cmd =
+        // Function creates and deletes new container all the time 
+        // !maybe use  Containers.StartWithConfigContainerExecAsync (Docker.DotNet.Models.ContainerExecStartParameters()) in the future
+
+        if not (Docker.Image.exists connection dockerid) then failwithf "Image %s does not exists!" (dockerid.ToString())
+        async {
+            let! container =
+                let param = Docker.Container.ContainerParams.InitCreateContainerParameters(Image=dockerid.ToString(),Cmd=cmd)
+                Docker.Container.createContainerWithAsync connection param              
+
+            let! isRunning =
+                let param = Docker.Container.ContainerParams.InitContainerStartParameters()
+                Docker.Container.startContainerWithAsync connection param container.ID
+                
+            let! wait = 
+                Docker.Container.waitContainerAsync connection container.ID
+        
+            let! logs =
+                let param = Docker.Container.ContainerParams.InitContainerLogsParameters(ShowStdout=true)
+                Docker.Container.getContainerLogsAsync connection param container.ID
+                    
+            do! Docker.Container.removeContainerAsync connection (DockerId.ContainerId container.ID)
+                
+            return logs
+        } 
+
+
+
+
+    ///// Run = create + start (or only start if available)
+    //let tryRunCmd (connection:DockerClient) (dockerid: DockerId) cmd =
+    //    if Docker.Image.exists connection dockerid then
+    //        let res = Docker.Container.createContainerByImage connection (dockerid.ToString())
+    //        if Docker.Container.startContainer connection res.ID then
+    //            Some 
+    //        else
+    //            None
+
+    //    else
+    //        None
+    
+    ///// Run = create + start (or only start if available)
+    //let tryRun (connection:DockerClient) (dockerid: DockerId) =
+    //    if Docker.Image.exists connection dockerid then
+            
+    //        if Docker.Container.existsByImage connection dockerid then
+                
+    //        else
+    //            if Docker.Container.startContainer connection (dockerid.ToString()) then
+    //                Some DockerId
+    //            else
+    //                None
+    //    else
+    //        None
+        
+        
+
+
+
+
+
diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
index cc40fdd8..2a4fb6cf 100644
--- a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
@@ -17,6 +17,7 @@
   </PropertyGroup>
   <ItemGroup>
     <Compile Include="Docker.fs" />
+    <Compile Include="BioContainer.fs" />
     <None Include="BioFSharp.BioTools.fsx" />
   </ItemGroup>
   <Import Project="..\..\.paket\Paket.Restore.targets" />
diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
index aaab55c1..e84f9135 100644
--- a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
@@ -3,103 +3,319 @@
 #r "../../packages/System.Buffers/lib/netstandard2.0/System.Buffers.dll"
 #r "../../packages/Docker.DotNet/lib/netstandard2.0/Docker.DotNet.dll"
 
+#load "Docker.fs"
+#load "BioContainer.fs"
+
 
 open System.Threading
 open System.Threading
-// Include CsbScaffold
-// If you want to use the wrappers for unmanaged LAPACK functions from of FSharp.Stats 
-// include the path to the .lib folder manually to your PATH environment variable and make sure you set FSI to 64 bit
-
-// use the following lines of code to ensure that LAPACK functionalities are enabled if you want to use them
-// fails with "MKL service either not available, or not started" if lib folder is not included in PATH.
-//open FSharp.Stats
-//FSharp.Stats.Algebra.LinearAlgebra.Service()
-
 open Docker.DotNet
 open System.Threading
 open System.Buffers
 open System.Threading.Tasks
 
-let pipe = System.Uri("npipe://./pipe/docker_engine")
+open BioFSharp.BioTools
+open System.Collections.Generic
+open Docker.DotNet.Models
 
-let config = new DockerClientConfiguration(pipe)
-let client = config.CreateClient()
 
-let createByImage (client:DockerClient) imageName =
-    async {
-        let param = Models.CreateContainerParameters()
-        param.Image <- imageName
-        param.Cmd <- System.Collections.Generic.List(["echo"; "hello world"])
-        let! container =  
-            client.Containers.CreateContainerAsync (param,CancellationToken.None)
-            |> Async.AwaitTask
-        return container.ID
-    }
+let client = Docker.connect "npipe://./pipe/docker_engine"
+
+
+
+let cmd  = ["bash"] //;"echo"; "hello world";]
+let cmd' = ["echo"; "hello you";]
+let dockerid =  (Docker.DockerId.ImageName "ubuntu") 
+let connection = client
 
+let cont = "1940820e0486"
 
-let result =
+let readFrom (stream:System.IO.Stream) =
+    let length = (stream.Length-1L) |> int
+    let tmp : array<byte> = Array.zeroCreate length
+    stream.Read(tmp,0,length) |> ignore
+
+    System.Text.Encoding.UTF8.GetString(tmp,0,length)
+
+
+// https://github.com/Microsoft/Docker.DotNet/issues/223 -> write
+// https://github.com/Microsoft/Docker.DotNet/issues/212 -> read
+
+//-i, --interactive=false Keep STDIN open even if not attached
+//-t, --tty=false Allocate a pseudo-TTY
+
+let container,exe = 
     async {
-        let paramLog = Models.ContainerLogsParameters() // (Stdout = System.Nullable<bool>(true),Stdin = System.Nullable<bool>(true))
-        paramLog.ShowStdout <- System.Nullable<bool>(true)
-        let paramRun = Models.ContainerStartParameters ()
-        
-        //let id = 
-        //    "4243adc7f3832ea35bdaad79aabe86f8e1c54f5c3a799cc72e060a8402bc24cb"
+        let! container =
+            let param = Docker.Container.ContainerParams.InitCreateContainerParameters(Image=dockerid.ToString(),Cmd=cmd,OpenStdin=true)
+            Docker.Container.createContainerWithAsync connection param      
         
-        let! id = createByImage client "ubuntu"
+        let! isRunning =
+            let param = 
+                Docker.Container.ContainerParams.InitContainerStartParameters()
 
-        let! isRunnig =  
-            client.Containers.StartContainerAsync(id,paramRun,CancellationToken.None)
-            |> Async.AwaitTask
-        
-        let! wait = 
-            client.Containers.WaitContainerAsync(id,CancellationToken.None)
-            |> Async.AwaitTask
+            Docker.Container.startContainerWithAsync connection param container.ID
+
+        let! tmp =
+            let param = 
+                Docker.Container.ContainerParams.InitContainerExecCreateParameters(                                        
+                    AttachStderr=true,
+                    AttachStdout=true,                
+                    AttachStdin=false,
+                    Cmd=cmd',
+                    Detach=false,
+                    Tty=true
+                    )
+
+            Docker.Container.execCreateContainerAsync connection param (container.ID)
+        return container,tmp
+        }
+
+    |> Async.RunSynchronously
+
+
+////docker stop $(docker ps -a -q)
+
+//Docker.Container.removeContainerAsync connection (Docker.DockerId.ContainerId (container.ID))  
+//|> Async.RunSynchronously
+
+
+let ms = 
+    async {
+
+        //    Docker.Container.startContainerWithAsync connection param container.ID
+
+
+
+        let! isRunning1 =
+            let param1 = 
+                Docker.Container.ContainerParams.InitContainerStartParameters()
+
+            Docker.Container.startContainerWithAsync connection param1 container.ID
         
-        let! logs =
-            client.Containers.GetContainerLogsAsync (id,paramLog,CancellationToken.None)
+        let! isRunning =
+            let param = 
+                Docker.Container.ContainerParams.InitContainerExecStartParameters(
+                    AttachStderr=true,
+                    AttachStdout=true,                
+                    AttachStdin=false,                   
+                    Cmd=cmd' // cmd
+                    )                
+            Docker.Container. startContainerExecAsync connection exe.ID // startContainerWithExecConfigAsync connection param container.ID 
+            
+        let! stream = 
+            let param = Docker.Container.ContainerParams.InitContainerAttachParameters (Stdout=true,Stderr=true,Stdin=false,Stream=true)
+            connection.Containers.AttachContainerAsync(exe.ID,true,param)
             |> Async.AwaitTask
+    
+        let stdOutputStream = new System.IO.MemoryStream()
+        let streamTask =
+            stream.CopyOutputToAsync(null,stdOutputStream,null,CancellationToken.None)             
 
-            
-        
-        return logs
+                
+        do! streamTask |> Async.AwaitTask
+
+        let! wait = 
+            Docker.Container.waitContainerAsync connection container.ID
+
+        let result =        
+            stdOutputStream.Position <- 0L
+            readFrom stdOutputStream
+                    
+        //do! Docker.Container.removeContainerAsync connection (Docker.DockerId.ContainerId container.ID)  
+    
+        return result
+    
     } 
     |> Async.RunSynchronously
 
 
-let tmp : array<byte> = Array.zeroCreate 1024
-result.Read(tmp,0,1024)
 
-System.Text.Encoding.UTF8.GetString(tmp,0,1024)
+//let ms = 
+//    async {
+//        let! container =
+//            let param = 
+//                Docker.Container.ContainerParams.InitCreateContainerParameters(
+//                    ArgsEscaped=false,
+//                    AttachStderr=true,
+//                    AttachStdout=true,                
+//                    AttachStdin=false,
+//                    Image=string dockerid,
+//                    Cmd=cmd
+//                    )
+
+//            Docker.Container.createContainerWithAsync connection param              
+
+//        //let! isRunning =
+//        //    let param = Docker.Container.ContainerParams.InitContainerStartParameters()
+//        //    Docker.Container.startContainerWithAsync connection param container.ID
+
+//        let! stream = 
+//            let param = Docker.Container.ContainerParams.InitContainerAttachParameters (Stdout=true,Stderr=true,Stdin=false,Stream=true)
+//            connection.Containers.AttachContainerAsync(container.ID,false,param)
+//            |> Async.AwaitTask
+    
+//        let stdOutputStream = new System.IO.MemoryStream()
+//        let streamTask =
+//            stream.CopyOutputToAsync(null,stdOutputStream,null,CancellationToken.None) 
+
+//        let! isRunning =
+//            let param = 
+//                Docker.Container.ContainerParams.InitContainerExecStartParameters(
+//                    AttachStderr=true,
+//                    AttachStdout=true,                
+//                    AttachStdin=false,                   
+//                    Cmd=cmd
+//                    )                
+//            Docker.Container.startContainerWithExecConfigAsync connection param container.ID
+                
+//        do! streamTask |> Async.AwaitTask
+
+//        let! wait = 
+//            Docker.Container.waitContainerAsync connection container.ID
+
+//        let result =        
+//            stdOutputStream.Position <- 0L
+//            readFrom stdOutputStream
+                    
+//        do! Docker.Container.removeContainerAsync connection (Docker.DockerId.ContainerId container.ID)  
+    
+//        return result
+    
+//    } 
+//    |> Async.RunSynchronously
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+let tmp =
+    BioContainer.runCmdAsync client (Docker.DockerId.ImageName "ubuntu") ["echo"; "hello world"]
+    |> Async.RunSynchronously
+    |> readFrom
+
+
+
+Docker.Image.exists client (Docker.DockerId.ImageName "targetp_image")
+
+
+Docker.Image.listImages client
+|> Seq.map (fun i -> i.ID )
+|> Seq.toArray
 
-//let stream = 
+
+Docker.Container.existsByImage client (Docker.DockerId.ImageName "targetp_image")
+
+
+//ancestor=(<image-name>[:<tag>], <image id> or <image@digest>)
+
+let filters = 
+    Docker.Container.ContainerParams.InitContainerListParameters(All=true,Filters=Docker.Filters.InitContainerFilters(Ancestor=Docker.DockerId.ImageName "ubuntu"))
+
+
+Docker.Container.listContainersWithAsync client filters
+|> Async.RunSynchronously
+|> Seq.map (fun x -> x.Command,x.Image,x.Labels)
+|> Seq.toArray
+
+//client.Containers.StartWithConfigContainerExecAsync
+let p = Docker.DotNet.Models.ContainerExecStartParameters()
+
+
+let ap = Docker.DotNet.Models.ContainerAttachParameters()
+
+
+
+
+Docker.Container.existsByImage client (Docker.DockerId.ImageName "targetp_image")
+
+
+let idtp = "61fbfbc30382e83dd585c99583c036ef8c5ced4eb10e1b274f199da6b6969588"
+
+//let pipe = System.Uri("npipe://./pipe/docker_engine")
+
+//let config = new DockerClientConfiguration(pipe)
+//let client = config.CreateClient()
+
+//let createByImage (client:DockerClient) imageName =
+//    async {
+//        let param = Models.CreateContainerParameters()
+//        param.Image <- imageName
+//        param.Cmd <- System.Collections.Generic.List(["echo"; "hello world"])
+//        let! container =  
+//            client.Containers.CreateContainerAsync (param,CancellationToken.None)
+//            |> Async.AwaitTask
+//        return container.ID
+//    }
+
+
+//let result =
 //    async {
-//        let paramAttach = Models.ContainerAttachParameters(Stdout = System.Nullable<bool>(true),Stdin = System.Nullable<bool>(true))
+//        let paramLog = Models.ContainerLogsParameters() // (Stdout = System.Nullable<bool>(true),Stdin = System.Nullable<bool>(true))
+//        paramLog.ShowStdout <- System.Nullable<bool>(true)
 //        let paramRun = Models.ContainerStartParameters ()
         
-//        let msg = System.Text.Encoding.UTF8.GetBytes("sh -c echo hello world\n")
+//        //let id = 
+//        //    "4243adc7f3832ea35bdaad79aabe86f8e1c54f5c3a799cc72e060a8402bc24cb"
         
+//        let! id = createByImage client "ubuntu"
+
 //        let! isRunnig =  
-//            client.Containers.StartContainerAsync("4243adc7f3832ea35bdaad79aabe86f8e1c54f5c3a799cc72e060a8402bc24cb",paramRun,CancellationToken.None)
+//            client.Containers.StartContainerAsync(id,paramRun,CancellationToken.None)
 //            |> Async.AwaitTask
-//        if isRunnig then 
-//            let! stream =  
-//                client.Containers.AttachContainerAsync("4243adc7f3832ea35bdaad79aabe86f8e1c54f5c3a799cc72e060a8402bc24cb",true,paramAttach,CancellationToken.None) 
-//                |> Async.AwaitTask
-//            //do! stream.WriteAsync(msg,0,msg.Length,CancellationToken.None) |> Async.AwaitTask
-//            //let! tmp = stream. ReadOutputToEndAsync(CancellationToken.None)|> Async.AwaitTask
-//            //let! tmp = stream. CopyOutputToAsync()|> Async.AwaitTask
+        
+//        let! wait = 
+//            client.Containers.WaitContainerAsync(id,CancellationToken.None)
+//            |> Async.AwaitTask
+        
+//        let! logs =
+//            client.Containers.GetContainerLogsAsync (id,paramLog,CancellationToken.None)
+//            |> Async.AwaitTask
+
             
-//            return ("","")//(tmp.Item1,tmp.Item2)
-//        else
-//            return ("och nöö","och nöö")
+        
+//        return logs
 //    } 
 //    |> Async.RunSynchronously
 
 
-// async {
-//     let msg = System.Text.Encoding.UTF8.GetBytes("echo 'hello world'")
-//     do! stream.WriteAsync(msg,0,msg.Length,CancellationToken.None) |> Async.AwaitTask
-//     let! tmp = stream.ReadOutputToEndAsync(CancellationToken.None)|> Async.AwaitTask
-//     return tmp
-// }|> Async.RunSynchronously
\ No newline at end of file
+//let tmp : array<byte> = Array.zeroCreate 1024
+//result.Read(tmp,0,1024)
+
+//System.Text.Encoding.UTF8.GetString(tmp,0,1024)
+
diff --git a/src/BioFSharp.BioTools/Docker.fs b/src/BioFSharp.BioTools/Docker.fs
index 934512d8..98e18068 100644
--- a/src/BioFSharp.BioTools/Docker.fs
+++ b/src/BioFSharp.BioTools/Docker.fs
@@ -2,11 +2,86 @@ namespace BioFSharp.BioTools
 
 open System
 open System.Threading
+open System.Collections.Generic
 open Docker.DotNet
 open Docker.DotNet.Models
 
+
+// https://docs.docker.com/engine/api/v1.24/
+
 /// Docker helper
 module Docker =
+
+
+    /// Dockerfile > (Build) > Image > (Create/Run) > Container <- start/stop
+    type DockerId =         
+        | ImageId of string         
+        | ImageName of string         
+        | ContainerId of string        
+        | ContainerName of string
+        | Tag of string*string
+    
+        override this.ToString() =
+            match this with
+            | ImageId  s      -> s
+            | ImageName  s    -> s
+            | ContainerId  s  -> s
+            | ContainerName s -> s
+            | Tag (s,t)       -> sprintf "%s:%s" s t
+
+    /// Dockerfile > (Build) > Image > (Create/Run) > Container <- start/stop
+    type ContainerStatus =         
+        | Created
+        | Restarting
+        | Running
+        | Paused
+        | Exited
+        | Dead
+    
+    
+        override this.ToString() =
+            match this with
+            | Created       -> "created"    
+            | Restarting    -> "restarting"
+            | Running       -> "running"    
+            | Paused        -> "paused"     
+            | Exited        -> "exited"     
+            | Dead          -> "dead"       
+
+
+    /// Provides a set of static methods for creating Image parameter.
+    type Filters =
+    
+        static member private DicOfSeq (s:('k * 'v) seq) = new Dictionary<'k,'v>(s |> Map.ofSeq) :> IDictionary<'k,'v>
+
+        /// Creates ImagesListParameters for pre-filtering list function
+        static member InitContainerFilters
+            (
+                ?Ancestor:DockerId,
+                ?Status:ContainerStatus,
+                // Containers that exited with status code
+                ?Exited:int,                    
+                ?Label,                
+                ?Isolation,
+                ?Before:DockerId,
+                ?Since:DockerId,
+                ?Volume,
+                ?Network
+            ) = 
+
+            let filter = System.Collections.Generic.Dictionary()            
+            Ancestor            |> Option.iter (fun nv -> filter.Add( "ancestor", [nv.ToString(),true] |> Filters.DicOfSeq) )
+            Status              |> Option.iter (fun nv -> filter.Add( "status", [nv.ToString(),true] |> Filters.DicOfSeq) )
+            Exited              |> Option.iter (fun nv -> filter.Add( "exited", [nv.ToString(),true] |> Filters.DicOfSeq) )                   
+            Label               |> Option.iter (fun nv -> filter.Add( "label", [nv.ToString(),true] |> Filters.DicOfSeq) )            
+            Isolation           |> Option.iter (fun nv -> filter.Add( "isolation", [nv.ToString(),true] |> Filters.DicOfSeq) )
+            Before              |> Option.iter (fun nv -> filter.Add( "before", [nv.ToString(),true] |> Filters.DicOfSeq) )
+            Since               |> Option.iter (fun nv -> filter.Add( "since", [nv.ToString(),true] |> Filters.DicOfSeq) )
+            Volume              |> Option.iter (fun nv -> filter.Add( "volume", [nv.ToString(),true] |> Filters.DicOfSeq) )
+            Network             |> Option.iter (fun nv -> filter.Add( "network", [nv.ToString(),true] |> Filters.DicOfSeq) )                
+        
+            filter
+
     
     /// Connect to docker engine (docker deamon)
     let connect str =
@@ -73,14 +148,138 @@ module Docker =
             |> Async.RunSynchronously      
 
 
+        /// Returns true if an image matches the dockerid (async) 
+        let existsAsync (connection:DockerClient) (dockerid:DockerId) =
+            let param = ImagesParams.InitImagesListParameters(MatchName=dockerid.ToString())
+            async {
+                let! tmp = listImagesWithAsync connection param                
+                 
+                return (Seq.length tmp > 0)
+                }
+        
+        
+        /// Returns true if an image matches the name 
+        let exists (connection:DockerClient) (dockerid:DockerId) =
+            existsAsync connection dockerid
+            |> Async.RunSynchronously 
 
 
+    
+    //#####################################################
+    //#####################################################
+    //#####################################################
+
+            
     module Container =        
         
  
         /// Provides a set of static methods for creating Image parameter.
         type ContainerParams =
 
+            /// Creates ContainersListParameters for pre-filtering list function
+            static member InitContainerListParameters
+                (
+                    ?All,
+                    ?Before,                    
+                    ?Filters,
+                    ?Limit,
+                    ?Since,
+                    ?Size
+                ) = 
+
+                let param = new ContainersListParameters()                
+                All       |> Option.iter (fun nv -> param.set_All (Nullable<bool>(nv)))
+                Before    |> Option.iter param.set_Before
+                Filters   |> Option.iter param.set_Filters
+                Limit     |> Option.iter (fun nv -> param.set_Limit (Nullable<int64>(nv)))
+                Since     |> Option.iter param.set_Since
+                Size      |> Option.iter (fun nv -> param.set_Size (Nullable<bool>(nv)))
+                
+                param
+
+            /// Creates ContainerAttachParameters
+            static member InitContainerAttachParameters
+                (
+                    ?DetachKeys,
+                    ?Logs,
+                    ?Stderr,
+                    ?Stdin,
+                    ?Stdout,                    
+                    ?Stream
+                ) = 
+                
+                let param = new ContainerAttachParameters()                                
+                DetachKeys |> Option.iter param.set_DetachKeys
+                Logs       |> Option.iter param.set_Logs
+                Stderr     |> Option.iter (fun v -> param.set_Stderr (Nullable<bool>(v) ) )
+                Stdin      |> Option.iter (fun v -> param.set_Stdin  (Nullable<bool>(v) ) )
+                Stdout     |> Option.iter (fun v -> param.set_Stdout (Nullable<bool>(v) ) )                
+                Stream     |> Option.iter (fun v -> param.set_Stream (Nullable<bool>(v) ) )
+
+                param
+
+            /// Creates ContainerExecStartParameters
+            static member InitContainerExecStartParameters
+                (
+                    
+                    ?AttachStderr,
+                    ?AttachStdin,
+                    ?AttachStdout,                    
+                    ?Cmd:seq<string>,
+                    ?Detach,
+                    ?DetachKeys,
+                    ?Env:seq<string>,
+                    ?Privileged,
+                    ?Tty,
+                    ?User
+                ) = 
+                
+                let param = new ContainerExecStartParameters()                                
+                
+                AttachStderr     |> Option.iter param.set_AttachStderr
+                AttachStdin      |> Option.iter param.set_AttachStdin 
+                AttachStdout     |> Option.iter param.set_AttachStdout
+                Cmd              |> Option.iter (fun v -> param.set_Cmd (Collections.Generic.List(v)) )   
+                Detach           |> Option.iter param.set_Detach
+                DetachKeys       |> Option.iter param.set_DetachKeys
+                Env              |> Option.iter (fun v -> param.set_Env (Collections.Generic.List(v)) )   
+                Privileged       |> Option.iter param.set_Privileged
+                Tty              |> Option.iter param.set_Tty
+                User             |> Option.iter param.set_User
+
+                param
+
+            /// Creates ContainerExecStartParameters
+            static member InitContainerExecCreateParameters
+                (
+                    
+                    ?AttachStderr,
+                    ?AttachStdin,
+                    ?AttachStdout,                    
+                    ?Cmd:seq<string>,
+                    ?Detach,
+                    ?DetachKeys,
+                    ?Env:seq<string>,
+                    ?Privileged,
+                    ?Tty,
+                    ?User
+                ) = 
+                
+                let param = new ContainerExecCreateParameters()                                
+                
+                AttachStderr     |> Option.iter param.set_AttachStderr
+                AttachStdin      |> Option.iter param.set_AttachStdin 
+                AttachStdout     |> Option.iter param.set_AttachStdout
+                Cmd              |> Option.iter (fun v -> param.set_Cmd (Collections.Generic.List(v)) )   
+                Detach           |> Option.iter param.set_Detach
+                DetachKeys       |> Option.iter param.set_DetachKeys
+                Env              |> Option.iter (fun v -> param.set_Env (Collections.Generic.List(v)) )   
+                Privileged       |> Option.iter param.set_Privileged
+                Tty              |> Option.iter param.set_Tty
+                User             |> Option.iter param.set_User
+
+                param
+
             /// Creates CreateContainerParameters
             static member InitCreateContainerParameters
                 (
@@ -176,6 +375,21 @@ module Docker =
                 param
 
 
+            /// Creates ContainerRemoveParameters
+            static member InitContainerRemoveParameters
+                (                    
+                    ?Force,
+                    ?RemoveLinks,
+                    ?RemoveVolumes
+                ) = 
+                
+                let param = new ContainerRemoveParameters ()                
+                Force         |> Option.iter (fun v -> param.set_Force         (Nullable<bool>(v) ) )
+                RemoveLinks   |> Option.iter (fun v -> param.set_RemoveLinks   (Nullable<bool>(v) ) )
+                RemoveVolumes |> Option.iter (fun v -> param.set_RemoveVolumes (Nullable<bool>(v) ) )
+                                
+                param
+
         /// Creates docker container with CreateContainerParameters for config (async)
         let createContainerWithAsync (connection:DockerClient) (param:CreateContainerParameters) =        
             async {              
@@ -206,6 +420,17 @@ module Docker =
             |>  Async.RunSynchronously 
 
 
+        /// Creates docker container with ContainerExecStartParameters for config (async)
+        let createContainerWithExecConfigAsync (connection:DockerClient) (param:ContainerExecCreateParameters) id =        
+            async {              
+                let! tmp = 
+                    connection.Containers.ExecCreateContainerAsync(id,param,CancellationToken.None)
+                    |> Async.AwaitTask            
+        
+                return tmp
+                }   
+
+
         /// Start container with CreateContainerParameters for config (async)
         let startContainerWithAsync (connection:DockerClient) (param:ContainerStartParameters) id =        
             async {              
@@ -228,6 +453,18 @@ module Docker =
             |> Async.RunSynchronously
 
 
+        /// Start container with ContainerExecStartParameters for config (async)
+        let startContainerWithExecConfigAsync (connection:DockerClient) (param:ContainerExecStartParameters) id =        
+            async {              
+                let! isRunnig = 
+                    connection.Containers.StartWithConfigContainerExecAsync(id,param,CancellationToken.None)
+                    |> Async.AwaitTask            
+        
+                return isRunnig
+                }   
+
+
+
         /// Wait for container (async)
         let waitContainerAsync (connection:DockerClient) id =        
             async {              
@@ -254,11 +491,85 @@ module Docker =
                 return tmp
                 }   
 
+
         /// Get logs from container and show StdOut
         let getContainerLogs (connection:DockerClient) id =        
             getContainerLogsAsync connection (ContainerParams.InitContainerLogsParameters(ShowStdout=true)) id
             |> Async.RunSynchronously
-       
+
+
+        /// Lists available containers with ContainersListParameters for filtering (async)
+        let listContainersWithAsync (connection:DockerClient) (param:ContainersListParameters) =
+            //  ImagesListParameters are only for filtering
+            async {                
+                let! tmp = 
+                    connection.Containers.ListContainersAsync(param,CancellationToken.None)              
+                    |> Async.AwaitTask                    
+                return (tmp |> Seq.map id)
+                }
+
+
+        /// Lists all available containers (async)
+        let listAllContainersAsync (connection:DockerClient) =
+            listContainersWithAsync connection (ContainerParams.InitContainerListParameters(All=true))
+
+                       
+        /// Returns true if acontainer matches the dockerid (async) 
+        let existsByAsync (connection:DockerClient) (dockerid:DockerId) =
+            let filter = Filters.InitContainerFilters(Ancestor=dockerid)
+            let param = ContainerParams.InitContainerListParameters(All=true,Filters=filter)
+            async {
+                let! tmp = listContainersWithAsync connection param                
+                 
+                return (Seq.length tmp > 0)
+                }
+
+
+        /// Returns true if acontainer matches the dockerid 
+        let existsByImage (connection:DockerClient) (dockerid:DockerId) =
+            existsByAsync connection dockerid
+            |> Async.RunSynchronously
+                       
+
+        /// Removes container  
+        let removeContainerWithAsync (connection:DockerClient) (param) (dockerid:DockerId) =
+            async {                
+                do!
+                    connection.Containers.RemoveContainerAsync(dockerid.ToString(),param,CancellationToken.None)              
+                    |> Async.AwaitTask                                    
+                }
+
+
+        /// Removes container  
+        let removeContainerAsync (connection:DockerClient) (dockerid:DockerId) =
+            let param = ContainerParams.InitContainerRemoveParameters()
+            async {                
+                do!
+                    connection.Containers.RemoveContainerAsync(dockerid.ToString(),param,CancellationToken.None)              
+                    |> Async.AwaitTask                                    
+                }       
+
+        /// Creates an container that will perform the execution (async). IMPORTANT: Start exec-container using StartContainerExecAsync       
+        let execCreateContainerAsync (connection:DockerClient) param id =        
+            async {                              
+                let! tmp = 
+                    connection.Containers.ExecCreateContainerAsync (id,param,CancellationToken.None)
+                    |> Async.AwaitTask            
+        
+                return tmp
+                }  
+
+        /// Starts
+        let startContainerExecAsync (connection:DockerClient) id =        
+            async {                              
+                do!
+                    connection.Containers.StartContainerExecAsync (id,CancellationToken.None)
+                    |> Async.AwaitTask                                    
+                }  
+
+    //#####################################################
+    //#####################################################
+    //#####################################################
 
     module Volumes =
         /// Provides a set of static methods for creating Image parameter.

From 9e9a4f939547ea26d2f4a8430d4a03fa68a127cc Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Timo=20M=C3=BChlhaus?= <muehlhaus@bio.uni-kl.de>
Date: Thu, 31 Jan 2019 19:11:13 +0100
Subject: [PATCH 05/74] Add BcContext pattern

---
 src/BioFSharp.BioTools/BioContainer.fs        | 119 ++++++++---
 src/BioFSharp.BioTools/BioFSharp.BioTools.fsx | 185 +++++++++++-------
 src/BioFSharp.BioTools/Docker.fs              |  59 +++++-
 3 files changed, 260 insertions(+), 103 deletions(-)

diff --git a/src/BioFSharp.BioTools/BioContainer.fs b/src/BioFSharp.BioTools/BioContainer.fs
index e17ede76..702ecff6 100644
--- a/src/BioFSharp.BioTools/BioContainer.fs
+++ b/src/BioFSharp.BioTools/BioContainer.fs
@@ -10,42 +10,117 @@ module BioContainer =
     
     open Docker
 
-
-    //let parseSgdId   = Regex.tryEitherParse SgdId @"SGDID:\w\d+"  
-
-    
+    type BcContext = {
+        Id          : Guid
+        Connection  : DockerClient
+        ImageName   : string
+        ContainerId : string
+        }
+
+   
     /// Connect to docker engine (docker deamon)
     let connect str =
         (new DockerClientConfiguration(new Uri(str)) ).CreateClient()
 
+    
+    let private readFrom (stream:System.IO.Stream) =
+        let length = (stream.Length) |> int
+        let tmp : array<byte> = Array.zeroCreate length
+        stream.Read(tmp,0,length) |> ignore
 
+        System.Text.Encoding.UTF8.GetString(tmp,0,length)
 
-
-    let runCmdAsync (connection:DockerClient) (dockerid: DockerId) cmd =
-        // Function creates and deletes new container all the time 
-        // !maybe use  Containers.StartWithConfigContainerExecAsync (Docker.DotNet.Models.ContainerExecStartParameters()) in the future
-
-        if not (Docker.Image.exists connection dockerid) then failwithf "Image %s does not exists!" (dockerid.ToString())
+    /// Runs a container of a specified image and keeps it running
+    let initBcContextAsync (connection:DockerClient)  (image: DockerId) =
+        if not (Docker.Image.exists connection image) then failwithf "Image %s does not exists! Please pull the image first." (string image )    
         async {
             let! container =
-                let param = Docker.Container.ContainerParams.InitCreateContainerParameters(Image=dockerid.ToString(),Cmd=cmd)
-                Docker.Container.createContainerWithAsync connection param              
-
+                let param = Docker.Container.ContainerParams.InitCreateContainerParameters(Image=string image,OpenStdin=true)
+                Docker.Container.createContainerWithAsync connection param      
+        
             let! isRunning =
-                let param = Docker.Container.ContainerParams.InitContainerStartParameters()
+                let param = 
+                    Docker.Container.ContainerParams.InitContainerStartParameters()
+
                 Docker.Container.startContainerWithAsync connection param container.ID
                 
-            let! wait = 
-                Docker.Container.waitContainerAsync connection container.ID
+            return {Id=Guid.NewGuid();Connection=connection;ImageName=string image;ContainerId=container.ID}
+            } 
+
+
+    let execAsync (bc:BcContext) cmd =
+        async {
         
-            let! logs =
-                let param = Docker.Container.ContainerParams.InitContainerLogsParameters(ShowStdout=true)
-                Docker.Container.getContainerLogsAsync connection param container.ID
-                    
-            do! Docker.Container.removeContainerAsync connection (DockerId.ContainerId container.ID)
+            let! execContainer =
+                let param = 
+                    Docker.Container.ContainerParams.InitContainerExecCreateParameters(                                        
+                        AttachStderr=true,
+                        AttachStdout=true,                
+                        AttachStdin=false,
+                        Cmd=cmd,
+                        Detach=false                    
+                        )
+
+                Docker.Container.execCreateContainerAsync bc.Connection param (bc.ContainerId)
+
+            let! stream =
+                let param = 
+                    Docker.Container.ContainerParams.InitContainerExecStartParameters(
+                        AttachStderr=true,
+                        AttachStdout=true,                
+                        AttachStdin=false,                   
+                        Cmd=cmd
+                        )                
+                Docker.Container.startContainerWithExecConfigAsync bc.Connection param execContainer.ID
+
+
+            let stdOutputStream = new System.IO.MemoryStream()
+            let streamTask =
+                stream.CopyOutputToAsync(null,stdOutputStream,null,CancellationToken.None)             
                 
-            return logs
+            do! streamTask |> Async.AwaitTask
+
+
+            let result =        
+                stdOutputStream.Position <- 0L
+                readFrom stdOutputStream
+                    
+            return result
+    
         } 
+        
+
+
+    let disposeAsync (bc:BcContext) =
+        let param = Docker.Container.ContainerParams.InitContainerRemoveParameters(Force=true)
+        Docker.Container.removeContainerWithAsync bc.Connection param (Docker.DockerId.ContainerId bc.ContainerId)
+
+
+    //let runCmdAsync (connection:DockerClient) (dockerid: DockerId) cmd =
+    //    // Function creates and deletes new container all the time 
+    //    // !maybe use  Containers.StartWithConfigContainerExecAsync (Docker.DotNet.Models.ContainerExecStartParameters()) in the future
+
+    //    if not (Docker.Image.exists connection dockerid) then failwithf "Image %s does not exists! Please pull the image first." (dockerid.ToString())
+    //    async {
+    //        let! container =
+    //            let param = Docker.Container.ContainerParams.InitCreateContainerParameters(Image=dockerid.ToString(),Cmd=cmd)
+    //            Docker.Container.createContainerWithAsync connection param              
+
+    //        let! isRunning =
+    //            let param = Docker.Container.ContainerParams.InitContainerStartParameters()
+    //            Docker.Container.startContainerWithAsync connection param container.ID
+                
+    //        let! wait = 
+    //            Docker.Container.waitContainerAsync connection container.ID
+        
+    //        let! logs =
+    //            let param = Docker.Container.ContainerParams.InitContainerLogsParameters(ShowStdout=true)
+    //            Docker.Container.getContainerLogsAsync connection param container.ID
+                    
+    //        do! Docker.Container.removeContainerAsync connection (DockerId.ContainerId container.ID)
+                
+    //        return logs
+    //    } 
 
 
 
diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
index e84f9135..01b8aa06 100644
--- a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
@@ -21,113 +21,150 @@ open Docker.DotNet.Models
 
 let client = Docker.connect "npipe://./pipe/docker_engine"
 
+let targetPimage = Docker.DockerId.ImageId "49639db2e20c"
+
+let bcContext =
+    BioContainer.initBcContextAsync client targetPimage
+    |> Async.RunSynchronously
+
+
+
+BioContainer.execAsync bcContext ["echo"; "hello you4";]
+|> Async.RunSynchronously  
+
+
+// targetp -N /opt/targetP/test/one.fsa
+
+
+
+
+
+
+
+
+
+
+
+
+
+
 
 
 let cmd  = ["bash"] //;"echo"; "hello world";]
-let cmd' = ["echo"; "hello you";]
+let cmd' = ["echo"; "hello you2";]
 let dockerid =  (Docker.DockerId.ImageName "ubuntu") 
 let connection = client
 
 let cont = "1940820e0486"
 
 let readFrom (stream:System.IO.Stream) =
-    let length = (stream.Length-1L) |> int
+    let length = (stream.Length) |> int
     let tmp : array<byte> = Array.zeroCreate length
     stream.Read(tmp,0,length) |> ignore
 
     System.Text.Encoding.UTF8.GetString(tmp,0,length)
 
 
-// https://github.com/Microsoft/Docker.DotNet/issues/223 -> write
-// https://github.com/Microsoft/Docker.DotNet/issues/212 -> read
+Docker.Container.removeContainerAsync connection (Docker.DockerId.ContainerId cont)  
+|> Async.RunSynchronously
 
-//-i, --interactive=false Keep STDIN open even if not attached
-//-t, --tty=false Allocate a pseudo-TTY
 
-let container,exe = 
-    async {
-        let! container =
-            let param = Docker.Container.ContainerParams.InitCreateContainerParameters(Image=dockerid.ToString(),Cmd=cmd,OpenStdin=true)
-            Docker.Container.createContainerWithAsync connection param      
-        
-        let! isRunning =
-            let param = 
-                Docker.Container.ContainerParams.InitContainerStartParameters()
-
-            Docker.Container.startContainerWithAsync connection param container.ID
-
-        let! tmp =
-            let param = 
-                Docker.Container.ContainerParams.InitContainerExecCreateParameters(                                        
-                    AttachStderr=true,
-                    AttachStdout=true,                
-                    AttachStdin=false,
-                    Cmd=cmd',
-                    Detach=false,
-                    Tty=true
-                    )
-
-            Docker.Container.execCreateContainerAsync connection param (container.ID)
-        return container,tmp
-        }
+//// https://github.com/Microsoft/Docker.DotNet/issues/223 -> write
+//// https://github.com/Microsoft/Docker.DotNet/issues/212 -> read
 
-    |> Async.RunSynchronously
+////-i, --interactive=false Keep STDIN open even if not attached
+////-t, --tty=false Allocate a pseudo-TTY
 
+//let exe = 
+//    async {
+//        //let! container =
+//        //    let param = Docker.Container.ContainerParams.InitCreateContainerParameters(Image=dockerid.ToString(),Cmd=cmd,OpenStdin=true)
+//        //    Docker.Container.createContainerWithAsync connection param      
+        
+//        //let! isRunning =
+//        //    let param = 
+//        //        Docker.Container.ContainerParams.InitContainerStartParameters()
 
-////docker stop $(docker ps -a -q)
+//        //    Docker.Container.startContainerWithAsync connection param container.ID
 
-//Docker.Container.removeContainerAsync connection (Docker.DockerId.ContainerId (container.ID))  
-//|> Async.RunSynchronously
+//        let! execContainer =
+//            let param = 
+//                Docker.Container.ContainerParams.InitContainerExecCreateParameters(                                        
+//                    AttachStderr=true,
+//                    AttachStdout=true,                
+//                    AttachStdin=false,
+//                    Cmd=cmd',
+//                    Detach=false
+//                    //Tty=false
+//                    )
 
+//            Docker.Container.execCreateContainerAsync connection param (cont)
+//        return tmp
+//        }
 
-let ms = 
-    async {
+//    |> Async.RunSynchronously
 
-        //    Docker.Container.startContainerWithAsync connection param container.ID
 
+//////docker stop $(docker ps -a -q)
 
+////Docker.Container.removeContainerAsync connection (Docker.DockerId.ContainerId (container.ID))  
+////|> Async.RunSynchronously
 
-        let! isRunning1 =
-            let param1 = 
-                Docker.Container.ContainerParams.InitContainerStartParameters()
 
-            Docker.Container.startContainerWithAsync connection param1 container.ID
+//let ms = 
+//    async {
         
-        let! isRunning =
-            let param = 
-                Docker.Container.ContainerParams.InitContainerExecStartParameters(
-                    AttachStderr=true,
-                    AttachStdout=true,                
-                    AttachStdin=false,                   
-                    Cmd=cmd' // cmd
-                    )                
-            Docker.Container. startContainerExecAsync connection exe.ID // startContainerWithExecConfigAsync connection param container.ID 
+//        let! execContainer =
+//            let param = 
+//                Docker.Container.ContainerParams.InitContainerExecCreateParameters(                                        
+//                    AttachStderr=true,
+//                    AttachStdout=true,                
+//                    AttachStdin=false,
+//                    Cmd=cmd,
+//                    Detach=false                    
+//                    )
+
+//            Docker.Container.execCreateContainerAsync connection param (cont)
+
+//        let! stream =
+//            let param = 
+//                Docker.Container.ContainerParams.InitContainerExecStartParameters(
+//                    AttachStderr=true,
+//                    AttachStdout=true,                
+//                    AttachStdin=false,                   
+//                    Cmd=cmd
+//                    )                
+//            Docker.Container.startContainerWithExecConfigAsync connection param cont // startContainerExecAsync connection exe.ID // 
             
-        let! stream = 
-            let param = Docker.Container.ContainerParams.InitContainerAttachParameters (Stdout=true,Stderr=true,Stdin=false,Stream=true)
-            connection.Containers.AttachContainerAsync(exe.ID,true,param)
-            |> Async.AwaitTask
-    
-        let stdOutputStream = new System.IO.MemoryStream()
-        let streamTask =
-            stream.CopyOutputToAsync(null,stdOutputStream,null,CancellationToken.None)             
+//        printfn "Start Exec"
+        
+//        //let stopParam = new ContainerStopParameters()        
+//        //let! st =  connection.Containers.StopContainerAsync(cont,stopParam) |> Async.AwaitTask
+        
+//        //printfn "Stop: %b" st
+        
+//        let stdOutputStream = new System.IO.MemoryStream()
+//        let streamTask =
+//            stream.CopyOutputToAsync(null,stdOutputStream,null,CancellationToken.None)             
 
                 
-        do! streamTask |> Async.AwaitTask
+//        do! streamTask |> Async.AwaitTask
 
-        let! wait = 
-            Docker.Container.waitContainerAsync connection container.ID
+//        printfn "Streamed"
 
-        let result =        
-            stdOutputStream.Position <- 0L
-            readFrom stdOutputStream
+//        //let! wait = 
+//        //    Docker.Container.waitContainerAsync connection container.ID
+
+//        let result =        
+//            stdOutputStream.Position <- 0L
+//            readFrom stdOutputStream
                     
-        //do! Docker.Container.removeContainerAsync connection (Docker.DockerId.ContainerId container.ID)  
+//        //do! Docker.Container.removeContainerAsync connection (Docker.DockerId.ContainerId container.ID)  
     
-        return result
+//        return result
     
-    } 
-    |> Async.RunSynchronously
+//    } 
+//    |> Async.RunSynchronously
 
 
 
@@ -224,10 +261,10 @@ let ms =
 
 
 
-let tmp =
-    BioContainer.runCmdAsync client (Docker.DockerId.ImageName "ubuntu") ["echo"; "hello world"]
-    |> Async.RunSynchronously
-    |> readFrom
+//let tmp =
+//    BioContainer.runCmdAsync client (Docker.DockerId.ImageName "ubuntu") ["echo"; "hello world"]
+//    |> Async.RunSynchronously
+//    |> readFrom
 
 
 
diff --git a/src/BioFSharp.BioTools/Docker.fs b/src/BioFSharp.BioTools/Docker.fs
index 98e18068..97141eef 100644
--- a/src/BioFSharp.BioTools/Docker.fs
+++ b/src/BioFSharp.BioTools/Docker.fs
@@ -124,7 +124,24 @@ module Docker =
                 Tag       |> Option.iter param.set_Tag
 
                 param
-        
+
+            ///// Creates ImageBuildParameters
+            //static member InitImageBuildParameters
+            //    (
+            //        ?FromImage,
+            //        ?FromSrc,
+            //        ?Repo,
+            //        ?Tag
+            //    ) = 
+                
+            //    let param = new ImageBuildParameters()    
+                
+            //    FromImage |> Option.iter param.set_FromImage
+            //    FromSrc   |> Option.iter param.set_FromSrc
+            //    Repo      |> Option.iter param.set_Repo
+            //    Tag       |> Option.iter param.set_Tag
+
+            //    param        
         
         /// Lists available images with ImagesListParameters for filtering (async)
         let listImagesWithAsync (connection:DockerClient) (param:ImagesListParameters) =
@@ -163,7 +180,15 @@ module Docker =
             existsAsync connection dockerid
             |> Async.RunSynchronously 
 
-
+        /// Lists available images with ImagesListParameters for filtering (async)
+        let buildImageFromDockerfileAsync (connection:DockerClient) (param) (stream) =
+            //  ImagesListParameters are only for filtering
+            async {                
+                let! stream = 
+                    connection.Images.BuildImageFromDockerfileAsync(stream,param)              
+                    |> Async.AwaitTask                    
+                return stream
+                }
     
     //#####################################################
     //#####################################################
@@ -197,6 +222,18 @@ module Docker =
                 
                 param
 
+            /// Creates ContainersListParameters for pre-filtering list function
+            static member InitContainerListParameters
+                (
+                    ?WaitBeforeKillSeconds
+                ) = 
+
+                let param = new ContainerStopParameters()
+                
+                WaitBeforeKillSeconds       |> Option.iter (fun nv -> param.set_WaitBeforeKillSeconds (Nullable<uint32>(nv)))                
+                
+                param
+
             /// Creates ContainerAttachParameters
             static member InitContainerAttachParameters
                 (
@@ -543,11 +580,8 @@ module Docker =
         /// Removes container  
         let removeContainerAsync (connection:DockerClient) (dockerid:DockerId) =
             let param = ContainerParams.InitContainerRemoveParameters()
-            async {                
-                do!
-                    connection.Containers.RemoveContainerAsync(dockerid.ToString(),param,CancellationToken.None)              
-                    |> Async.AwaitTask                                    
-                }       
+            removeContainerWithAsync connection param dockerid
+
 
         /// Creates an container that will perform the execution (async). IMPORTANT: Start exec-container using StartContainerExecAsync       
         let execCreateContainerAsync (connection:DockerClient) param id =        
@@ -567,6 +601,17 @@ module Docker =
                     |> Async.AwaitTask                                    
                 }  
 
+        /// Stops 
+        let stopContainerAsync (connection:DockerClient) (param) id =        
+            async {                              
+                let! isRunning =
+                    connection.Containers.StopContainerAsync(id,param,CancellationToken.None)
+                    |> Async.AwaitTask                                    
+                return isRunning
+                }  
+
+
+
     //#####################################################
     //#####################################################
     //#####################################################

From acdac185650aa0bd4189a5d651bc86a0a8bd0f6d Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Timo=20M=C3=BChlhaus?= <muehlhaus@bio.uni-kl.de>
Date: Fri, 1 Feb 2019 15:48:46 +0100
Subject: [PATCH 06/74] Add docker archive functions

---
 src/BioFSharp.BioTools/BioFSharp.BioTools.fsx | 35 ++++++++++++---
 src/BioFSharp.BioTools/Docker.fs              | 45 +++++++++++++++++++
 2 files changed, 75 insertions(+), 5 deletions(-)

diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
index 01b8aa06..8bf2704a 100644
--- a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
@@ -17,34 +17,53 @@ open System.Threading.Tasks
 open BioFSharp.BioTools
 open System.Collections.Generic
 open Docker.DotNet.Models
+open System.IO
 
 
 let client = Docker.connect "npipe://./pipe/docker_engine"
 
-let targetPimage = Docker.DockerId.ImageId "49639db2e20c"
+let targetPimage = Docker.DockerId.ImageId "targetp"
 
 let bcContext =
     BioContainer.initBcContextAsync client targetPimage
     |> Async.RunSynchronously
 
+let resp = 
+    let param = Docker.Container.ContainerParams.InitGetArchiveFromContainerParameters(Path="/opt/targetP/test/one.fsa")
+    Docker.Container.getArchiveFromContainerAsync  client param false bcContext.ContainerId //("81234502b363") 
+    |>  Async.RunSynchronously
 
-
-BioContainer.execAsync bcContext ["echo"; "hello you4";]
-|> Async.RunSynchronously  
+//let stream = new MemoryStream()
+let str = new StreamReader(resp.Stream)
 
 
-// targetp -N /opt/targetP/test/one.fsa
+str.ReadToEnd()
 
 
+let input sourcePath targetPath  =
+    //let inputStream = new FileStream(sourcePath,FileMode.Open)
+    let stream = new MemoryStream()
+    
+    //printfn "length: %i" stream.Length
+    let param = Docker.Container.ContainerParams.InitContainerPathStatParameters(Path=targetPath)
+    Docker.Container.extractArchiveToContainerAsync client param (bcContext.ContainerId ) resp.Stream
+    |> Async.Start
 
 
+input "D:/myTest.fsa" "/tmp/myTest.fsa"
 
+let result =
+    BioContainer.execAsync bcContext ["echo";"targetp"; "-N";"/tmp/myTest.fsa"]
+    |> Async.RunSynchronously  
 
 
+// targetp -N /opt/targetP/test/one.fsa
 
 
 
 
+BioContainer.disposeAsync bcContext
+|> Async.RunSynchronously  
 
 
 
@@ -69,6 +88,12 @@ Docker.Container.removeContainerAsync connection (Docker.DockerId.ContainerId co
 |> Async.RunSynchronously
 
 
+
+//stream.Position <- 1L
+//readFrom stream
+
+
+
 //// https://github.com/Microsoft/Docker.DotNet/issues/223 -> write
 //// https://github.com/Microsoft/Docker.DotNet/issues/212 -> read
 
diff --git a/src/BioFSharp.BioTools/Docker.fs b/src/BioFSharp.BioTools/Docker.fs
index 97141eef..df16e632 100644
--- a/src/BioFSharp.BioTools/Docker.fs
+++ b/src/BioFSharp.BioTools/Docker.fs
@@ -427,6 +427,33 @@ module Docker =
                                 
                 param
 
+
+            /// Creates ContainerPathStatParameters
+            static member InitContainerPathStatParameters
+                (                    
+                    ?AllowOverwriteDirWithFile,
+                    ?Path
+                ) = 
+                
+                let param = new ContainerPathStatParameters()                
+                AllowOverwriteDirWithFile |> Option.iter (fun v -> param.set_AllowOverwriteDirWithFile (Nullable<bool>(v) ) )
+                Path                      |> Option.iter param.set_Path
+                                
+                param
+
+
+            /// Creates ContainerPathStatParameters
+            static member InitGetArchiveFromContainerParameters
+                (                    
+                    ?Path
+                ) = 
+                
+                let param = new GetArchiveFromContainerParameters()                
+                Path    |> Option.iter param.set_Path
+                                
+                param
+
+
         /// Creates docker container with CreateContainerParameters for config (async)
         let createContainerWithAsync (connection:DockerClient) (param:CreateContainerParameters) =        
             async {              
@@ -610,6 +637,24 @@ module Docker =
                 return isRunning
                 }  
 
+        /// Writes stream into docker container 
+        let extractArchiveToContainerAsync (connection:DockerClient) (param) id stream =        
+            async {                              
+                let! isRunning =
+                    connection.Containers.ExtractArchiveToContainerAsync(id,param,stream,CancellationToken.None)
+                    |> Async.AwaitTask                                    
+                return isRunning
+                }  
+        
+        
+        ///
+        let getArchiveFromContainerAsync (connection:DockerClient) (param) statOnly id =        
+            async {                              
+                let! isRunning =
+                    connection.Containers.GetArchiveFromContainerAsync(id,param,statOnly,CancellationToken.None)
+                    |> Async.AwaitTask                                    
+                return isRunning
+                }  
 
 
     //#####################################################

From 41a7f51303379f4b75c22dbe6ce9545beaf5b7e0 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Timo=20M=C3=BChlhaus?= <muehlhaus@bio.uni-kl.de>
Date: Thu, 7 Feb 2019 15:44:48 +0100
Subject: [PATCH 07/74] Add targetP support

---
 .paket/paket.exe                              | Bin 64296 -> 64296 bytes
 paket.dependencies                            |   5 +-
 paket.lock                                    | 873 +++++-------------
 src/BioFSharp.BioTools/BioContainer.fs        |  45 +-
 src/BioFSharp.BioTools/BioContainerIO.fs      |  76 ++
 .../BioFSharp.BioTools.fsproj                 |   6 +
 src/BioFSharp.BioTools/BioFSharp.BioTools.fsx | 193 ++--
 src/BioFSharp.BioTools/Docker.fs              |   1 +
 src/BioFSharp.BioTools/TargetP.fs             | 101 ++
 src/BioFSharp.BioTools/paket.references       |   5 +
 src/BioFSharp.BioTools/paket.template         |  29 +
 src/BioFSharp.IO/FastA.fs                     |  14 +-
 12 files changed, 571 insertions(+), 777 deletions(-)
 create mode 100644 src/BioFSharp.BioTools/BioContainerIO.fs
 create mode 100644 src/BioFSharp.BioTools/TargetP.fs
 create mode 100644 src/BioFSharp.BioTools/paket.references
 create mode 100644 src/BioFSharp.BioTools/paket.template

diff --git a/.paket/paket.exe b/.paket/paket.exe
index 2b166849ff7703ca2569b2279bd2b6309ab61065..e3da4d0b94b8039e6052e5b337e3436e524c4c25 100644
GIT binary patch
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diff --git a/paket.dependencies b/paket.dependencies
index b51c5e72..7247008f 100644
--- a/paket.dependencies
+++ b/paket.dependencies
@@ -16,6 +16,9 @@ nuget Microsoft.Xaml
 nuget SwaggerProvider
 nuget YamlDotNet
 
+nuget docker.dotnet
+nuget SharpZipLib
+
 git https://github.com/CSBiology/FSharpAux.git nuget Packages: /
 nuget FSharpAux
 nuget FSharpAux.IO
@@ -26,7 +29,7 @@ nuget FSharp.Stats.MSF
 
 
 clitool dotnet-fake
-nuget docker.dotnet
+
 
 group BioDB
     framework:net45
diff --git a/paket.lock b/paket.lock
index a31b0be9..aa1c3012 100644
--- a/paket.lock
+++ b/paket.lock
@@ -1,686 +1,247 @@
-RESTRICTION: || (== net45) (== net47) (== netcoreapp2.1) (== netstandard2.0)
+RESTRICTION: || (== net45) (== net47) (== netstandard2.0)
 NUGET
   remote: https://www.nuget.org/api/v2
     Alea (3.0.4)
     Argu (5.2)
-      FSharp.Core (>= 4.0.0.1) - restriction: || (== net45) (== net47) (&& (== netcoreapp2.1) (>= net45)) (&& (== netstandard2.0) (>= net45))
-      FSharp.Core (>= 4.3.2) - restriction: || (&& (== net47) (< net45) (>= netstandard2.0)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Configuration.ConfigurationManager (>= 4.4) - restriction: || (&& (== net47) (< net45) (>= netstandard2.0)) (== netcoreapp2.1) (== netstandard2.0)
-    BenchmarkDotNet (0.11.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (== netcoreapp2.1) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
-      CommandLineParser (>= 2.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
-      Microsoft.CodeAnalysis.CSharp (>= 2.9) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
-      Microsoft.DotNet.PlatformAbstractions (>= 2.1) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
-      Microsoft.Win32.Registry (>= 4.5) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
-      System.Collections.Immutable (>= 1.5) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
-      System.Diagnostics.FileVersionInfo (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
-      System.Management (>= 4.5) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
-      System.Reflection.Emit.Lightweight (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
-      System.Reflection.Metadata (>= 1.6) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
-      System.Runtime.InteropServices.RuntimeInformation (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
-      System.Threading.Tasks.Extensions (>= 4.5.1) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
-      System.ValueTuple (>= 4.4) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
-      System.Xml.XmlSerializer (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
-      System.Xml.XPath.XmlDocument (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
-    Chessie (0.6) - restriction: || (&& (== net45) (>= netcoreapp2.0)) (&& (== net47) (>= netcoreapp2.0)) (== netcoreapp2.1) (&& (== netstandard2.0) (>= netcoreapp2.0))
-      FSharp.Core (>= 4.0.1.7-alpha) - restriction: || (&& (== net45) (>= netstandard1.6)) (&& (== net47) (>= netstandard1.6)) (== netcoreapp2.1) (== netstandard2.0)
-      NETStandard.Library (>= 1.6) - restriction: || (&& (== net45) (>= netstandard1.6)) (&& (== net47) (>= netstandard1.6)) (== netcoreapp2.1) (== netstandard2.0)
-    CommandLineParser (2.4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (== netcoreapp2.1) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
+      FSharp.Core (>= 4.0.0.1) - restriction: || (== net45) (== net47) (&& (== netstandard2.0) (>= net45))
+      FSharp.Core (>= 4.3.2) - restriction: || (&& (== net47) (< net45) (>= netstandard2.0)) (== netstandard2.0)
+      System.Configuration.ConfigurationManager (>= 4.4) - restriction: || (&& (== net47) (< net45) (>= netstandard2.0)) (== netstandard2.0)
+    BenchmarkDotNet (0.11.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
+      CommandLineParser (>= 2.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
+      Microsoft.CodeAnalysis.CSharp (>= 2.9) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
+      Microsoft.DotNet.PlatformAbstractions (>= 2.1) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
+      Microsoft.Win32.Registry (>= 4.5) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
+      System.Collections.Immutable (>= 1.5) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
+      System.Diagnostics.FileVersionInfo (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
+      System.Management (>= 4.5) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
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-      System.Resources.ResourceManager (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
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-      System.Text.RegularExpressions (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Threading.Tasks (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Threading.Tasks.Extensions (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
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-      System.Diagnostics.Debug (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
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-    System.Xml.XmlDocument (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (== netcoreapp2.1) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
-      System.Collections (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Diagnostics.Debug (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Globalization (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.IO (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Resources.ResourceManager (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
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-      System.Runtime.Extensions (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
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-      System.Xml.ReaderWriter (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-    System.Xml.XmlSerializer (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (== netcoreapp2.1) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
-      System.Collections (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Globalization (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
-      System.IO (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Linq (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Reflection (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Reflection.Emit (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Reflection.Emit.ILGeneration (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Reflection.Extensions (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Reflection.Primitives (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Reflection.TypeExtensions (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Resources.ResourceManager (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Runtime (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Runtime.Extensions (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Text.RegularExpressions (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Threading (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Xml.ReaderWriter (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Xml.XmlDocument (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netcoreapp2.1) (== netstandard2.0)
-    System.Xml.XPath (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (== netcoreapp2.1) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
-      System.Collections (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Diagnostics.Debug (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Globalization (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.IO (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Resources.ResourceManager (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Runtime (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Runtime.Extensions (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Threading (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Xml.ReaderWriter (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-    System.Xml.XPath.XDocument (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (== netcoreapp2.1) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
-      System.Diagnostics.Debug (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Linq (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Resources.ResourceManager (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Runtime (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Runtime.Extensions (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Threading (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Xml.ReaderWriter (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Xml.XDocument (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Xml.XPath (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard1.3)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
-    System.Xml.XPath.XmlDocument (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (== netcoreapp2.1) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
-      System.Collections (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Globalization (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.IO (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Resources.ResourceManager (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Runtime (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Runtime.Extensions (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Threading (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Xml.ReaderWriter (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netcoreapp2.1) (== netstandard2.0)
-      System.Xml.XmlDocument (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard1.3)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
-      System.Xml.XPath (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard1.3)) (== net47) (== netcoreapp2.1) (== netstandard2.0)
+    System.Xml.ReaderWriter (4.3.1) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
+    System.Xml.XDocument (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
+    System.Xml.XmlDocument (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
+    System.Xml.XmlSerializer (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
+    System.Xml.XPath (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
+    System.Xml.XPath.XDocument (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
+      System.Xml.XPath (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard1.3)) (== net47) (== netstandard2.0)
+    System.Xml.XPath.XmlDocument (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
+      System.Xml.XmlDocument (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard1.3)) (== net47) (== netstandard2.0)
+      System.Xml.XPath (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard1.3)) (== net47) (== netstandard2.0)
     YamlDotNet (5.3)
   remote: paket-files/github.com/CSBiology/FSharp.Stats
     FSharp.Stats (0.0.13)
diff --git a/src/BioFSharp.BioTools/BioContainer.fs b/src/BioFSharp.BioTools/BioContainer.fs
index 702ecff6..ee2f81c1 100644
--- a/src/BioFSharp.BioTools/BioContainer.fs
+++ b/src/BioFSharp.BioTools/BioContainer.fs
@@ -22,13 +22,6 @@ module BioContainer =
     let connect str =
         (new DockerClientConfiguration(new Uri(str)) ).CreateClient()
 
-    
-    let private readFrom (stream:System.IO.Stream) =
-        let length = (stream.Length) |> int
-        let tmp : array<byte> = Array.zeroCreate length
-        stream.Read(tmp,0,length) |> ignore
-
-        System.Text.Encoding.UTF8.GetString(tmp,0,length)
 
     /// Runs a container of a specified image and keeps it running
     let initBcContextAsync (connection:DockerClient)  (image: DockerId) =
@@ -48,6 +41,7 @@ module BioContainer =
             } 
 
 
+    /// Executes a command in the biocontainer context
     let execAsync (bc:BcContext) cmd =
         async {
         
@@ -83,19 +77,52 @@ module BioContainer =
 
             let result =        
                 stdOutputStream.Position <- 0L
-                readFrom stdOutputStream
+                BioContainerIO.readFrom stdOutputStream
                     
             return result
     
         } 
         
 
-
+    /// Disposes the biocontainer context (stops and removes the underlying container)
     let disposeAsync (bc:BcContext) =
         let param = Docker.Container.ContainerParams.InitContainerRemoveParameters(Force=true)
         Docker.Container.removeContainerWithAsync bc.Connection param (Docker.DockerId.ContainerId bc.ContainerId)
 
 
+    /// Copies file from a container (only single file is supported)
+    let getFileAsync (bc:BcContext) (filePath) =
+        async {
+            let param = Docker.Container.ContainerParams.InitGetArchiveFromContainerParameters(Path=filePath)
+            let! res = Docker.Container.getArchiveFromContainerAsync  bc.Connection param false bc.ContainerId 
+            return BioContainerIO.tarToStream res.Stream
+            }
+    
+    /// Puts a stream in a container (only single file is supported)
+    let putStreamAsync (bc:BcContext) (sourceStream:System.IO.Stream) targetFileName  =
+        async {
+            let targetPath = BioContainerIO.directoryName targetFileName
+            let targetName = BioContainerIO.fileName targetFileName
+
+            // ! Set the target filename as tar-entry name to make renameing possible
+            let stream = BioContainerIO.tarOfStream targetName sourceStream
+    
+            let param = Docker.Container.ContainerParams.InitContainerPathStatParameters(AllowOverwriteDirWithFile=true, Path=targetPath)
+            do!
+                Docker.Container.extractArchiveToContainerAsync bc.Connection param (bc.ContainerId ) stream
+        
+            sourceStream.Close()
+            }
+
+    /// Copies file into a container (only single file is supported)
+    let putFileAsync (bc:BcContext) (sourceFileName:string) targetFileName  =
+        async {
+            let fileStream = new System.IO.FileStream(sourceFileName,System.IO.FileMode.Open)
+            do!
+                putStreamAsync bc fileStream targetFileName
+            }
+
+
     //let runCmdAsync (connection:DockerClient) (dockerid: DockerId) cmd =
     //    // Function creates and deletes new container all the time 
     //    // !maybe use  Containers.StartWithConfigContainerExecAsync (Docker.DotNet.Models.ContainerExecStartParameters()) in the future
diff --git a/src/BioFSharp.BioTools/BioContainerIO.fs b/src/BioFSharp.BioTools/BioContainerIO.fs
new file mode 100644
index 00000000..e50f9d5d
--- /dev/null
+++ b/src/BioFSharp.BioTools/BioContainerIO.fs
@@ -0,0 +1,76 @@
+namespace BioFSharp.BioTools
+
+open System
+open System.Threading
+open Docker.DotNet
+open Docker.DotNet.Models
+
+/// BioContainer helper
+module BioContainerIO =
+
+    open ICSharpCode.SharpZipLib.GZip
+    open ICSharpCode.SharpZipLib.Tar
+    open System.IO
+ 
+    let toUnixDirectorySeparator (filename:string) = 
+        let dirSep = "/"
+        filename.Replace("\\", dirSep)
+            .TrimEnd(Path.DirectorySeparatorChar)
+
+
+    let directoryName (filename:string) = 
+        let dirSep = Path.DirectorySeparatorChar
+        let tmp    = filename.Split([|dirSep;'/'|])
+        tmp
+        |> Seq.take (tmp.Length-1)
+        |> String.concat ("/")
+        |> fun s -> s + "/"
+
+    let fileName (filename:string) = 
+        let dirSep = Path.DirectorySeparatorChar
+        let tmp    = filename.Split([|dirSep;'/'|])
+        let last = tmp.Length-1
+        if last > 0 then tmp.[last] else ""
+
+    let readFrom (stream:System.IO.Stream) =
+        let length = (stream.Length) |> int
+        let tmp : array<byte> = Array.zeroCreate length
+        stream.Read(tmp,0,length) |> ignore
+
+        System.Text.Encoding.UTF8.GetString(tmp,0,length)
+
+    // Returns the first file as stream
+    let tarToStream inStream =
+        let tarIn = new TarInputStream(inStream)
+        if tarIn.GetNextEntry().IsDirectory then 
+            tarIn.GetNextEntry() |> ignore
+            tarIn :> Stream
+        else
+            tarIn :> Stream
+   
+
+    /// Returns a tar-archive MemoryStream (only one entry supported) 
+    let tarOfStream (tarEntryName:string) (inputStream:Stream) =
+        let outStream = new MemoryStream()
+        let tarOutputStream = new TarOutputStream(outStream) 
+
+        let fileSize = inputStream.Length
+        let entry = TarEntry.CreateTarEntry(tarEntryName)
+        // Must set size, otherwise TarOutputStream will fail when output exceeds.
+        entry.Size <- fileSize
+        // Add the entry to the tar stream, before writing the data.
+        tarOutputStream.PutNextEntry(entry)
+        // this is copied from TarArchive.WriteEntryCore
+        let localBuffer : byte [] = Array.zeroCreate (32 * 1024)
+        let rec loop () =
+            let numRead = inputStream.Read(localBuffer, 0, localBuffer.Length)
+            if (numRead <= 0) then
+                tarOutputStream.CloseEntry()
+            else
+                tarOutputStream.Write(localBuffer, 0, numRead)
+    
+        loop ()
+        tarOutputStream.IsStreamOwner <- false
+        tarOutputStream.Close()
+        outStream.Position <- 0L
+        outStream
diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
index 2a4fb6cf..c28239d6 100644
--- a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
@@ -17,9 +17,15 @@
   </PropertyGroup>
   <ItemGroup>
     <Compile Include="Docker.fs" />
+    <Compile Include="BioContainerIO.fs" />
     <Compile Include="BioContainer.fs" />
+    <Compile Include="TargetP.fs" />
     <None Include="BioFSharp.BioTools.fsx" />
   </ItemGroup>
+  <ItemGroup>
+    <ProjectReference Include="..\BioFSharp.IO\BioFSharp.IO.fsproj" />
+    <ProjectReference Include="..\BioFSharp\BioFSharp.fsproj" />
+  </ItemGroup>
   <Import Project="..\..\.paket\Paket.Restore.targets" />
 </Project>
 
diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
index 8bf2704a..ba3531ac 100644
--- a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
@@ -3,9 +3,16 @@
 #r "../../packages/System.Buffers/lib/netstandard2.0/System.Buffers.dll"
 #r "../../packages/Docker.DotNet/lib/netstandard2.0/Docker.DotNet.dll"
 
+#r "../../packages/SharpZipLib/lib/netstandard2.0/ICSharpCode.SharpZipLib.dll"
+
+#r "../../packages/SharpZipLib/lib/netstandard2.0/ICSharpCode.SharpZipLib.dll"
+#r "../../packages/FSharpAux.IO/lib/netstandard2.0/FSharpAux.dll"
+#r "../../packages/FSharpAux.IO/lib/netstandard2.0/FSharpAux.IO.dll"
+
 #load "Docker.fs"
+#load "BioContainerIO.fs"
 #load "BioContainer.fs"
-
+#load "TargetP.fs"
 
 open System.Threading
 open System.Threading
@@ -20,79 +27,51 @@ open Docker.DotNet.Models
 open System.IO
 
 
-let client = Docker.connect "npipe://./pipe/docker_engine"
+open ICSharpCode.SharpZipLib.GZip
+open ICSharpCode.SharpZipLib.Tar
+open Newtonsoft.Json.Serialization
+open System
 
-let targetPimage = Docker.DockerId.ImageId "targetp"
-
-let bcContext =
-    BioContainer.initBcContextAsync client targetPimage
-    |> Async.RunSynchronously
 
-let resp = 
-    let param = Docker.Container.ContainerParams.InitGetArchiveFromContainerParameters(Path="/opt/targetP/test/one.fsa")
-    Docker.Container.getArchiveFromContainerAsync  client param false bcContext.ContainerId //("81234502b363") 
-    |>  Async.RunSynchronously
 
-//let stream = new MemoryStream()
-let str = new StreamReader(resp.Stream)
 
 
-str.ReadToEnd()
-
-
-let input sourcePath targetPath  =
-    //let inputStream = new FileStream(sourcePath,FileMode.Open)
-    let stream = new MemoryStream()
-    
-    //printfn "length: %i" stream.Length
-    let param = Docker.Container.ContainerParams.InitContainerPathStatParameters(Path=targetPath)
-    Docker.Container.extractArchiveToContainerAsync client param (bcContext.ContainerId ) resp.Stream
-    |> Async.Start
-
+let client = Docker.connect "npipe://./pipe/docker_engine"
+let targetPimage = Docker.DockerId.ImageId "targetp"
 
-input "D:/myTest.fsa" "/tmp/myTest.fsa"
 
-let result =
-    BioContainer.execAsync bcContext ["echo";"targetp"; "-N";"/tmp/myTest.fsa"]
-    |> Async.RunSynchronously  
+let bcContext =
+    BioContainer.initBcContextAsync client targetPimage
+    |> Async.RunSynchronously
 
 
-// targetp -N /opt/targetP/test/one.fsa
+let stream = new FileStream("C:/tmp/myTest.fsa",FileMode.Open)
 
+let res = TargetP.run bcContext (TargetP.NonPlant) stream
 
 
 
 BioContainer.disposeAsync bcContext
-|> Async.RunSynchronously  
-
-
-
+|> Async.Start
 
 
-let cmd  = ["bash"] //;"echo"; "hello world";]
-let cmd' = ["echo"; "hello you2";]
-let dockerid =  (Docker.DockerId.ImageName "ubuntu") 
-let connection = client
 
-let cont = "1940820e0486"
+//  " 
+//### targetp v1.1 prediction results ##################################
+//Number of query sequences:  1
+//Cleavage site predictions not included.
+//Using NON-PLANT networks.
 
-let readFrom (stream:System.IO.Stream) =
-    let length = (stream.Length) |> int
-    let tmp : array<byte> = Array.zeroCreate length
-    stream.Read(tmp,0,length) |> ignore
+//Name	Len	mTP	SP	other	Loc	RC
+//----------------------------------------------------------------------
+//P11111;             	1088	 0.054	 0.068	 0.943	_	1
+//"
 
-    System.Text.Encoding.UTF8.GetString(tmp,0,length)
 
 
-Docker.Container.removeContainerAsync connection (Docker.DockerId.ContainerId cont)  
-|> Async.RunSynchronously
 
 
 
-//stream.Position <- 1L
-//readFrom stream
-
-
 
 //// https://github.com/Microsoft/Docker.DotNet/issues/223 -> write
 //// https://github.com/Microsoft/Docker.DotNet/issues/212 -> read
@@ -286,98 +265,98 @@ Docker.Container.removeContainerAsync connection (Docker.DockerId.ContainerId co
 
 
 
-//let tmp =
-//    BioContainer.runCmdAsync client (Docker.DockerId.ImageName "ubuntu") ["echo"; "hello world"]
-//    |> Async.RunSynchronously
-//    |> readFrom
+////let tmp =
+////    BioContainer.runCmdAsync client (Docker.DockerId.ImageName "ubuntu") ["echo"; "hello world"]
+////    |> Async.RunSynchronously
+////    |> readFrom
 
 
 
-Docker.Image.exists client (Docker.DockerId.ImageName "targetp_image")
+//Docker.Image.exists client (Docker.DockerId.ImageName "targetp_image")
 
 
-Docker.Image.listImages client
-|> Seq.map (fun i -> i.ID )
-|> Seq.toArray
+//Docker.Image.listImages client
+//|> Seq.map (fun i -> i.ID )
+//|> Seq.toArray
 
 
-Docker.Container.existsByImage client (Docker.DockerId.ImageName "targetp_image")
+//Docker.Container.existsByImage client (Docker.DockerId.ImageName "targetp_image")
 
 
-//ancestor=(<image-name>[:<tag>], <image id> or <image@digest>)
+////ancestor=(<image-name>[:<tag>], <image id> or <image@digest>)
 
-let filters = 
-    Docker.Container.ContainerParams.InitContainerListParameters(All=true,Filters=Docker.Filters.InitContainerFilters(Ancestor=Docker.DockerId.ImageName "ubuntu"))
+//let filters = 
+//    Docker.Container.ContainerParams.InitContainerListParameters(All=true,Filters=Docker.Filters.InitContainerFilters(Ancestor=Docker.DockerId.ImageName "ubuntu"))
 
 
-Docker.Container.listContainersWithAsync client filters
-|> Async.RunSynchronously
-|> Seq.map (fun x -> x.Command,x.Image,x.Labels)
-|> Seq.toArray
+//Docker.Container.listContainersWithAsync client filters
+//|> Async.RunSynchronously
+//|> Seq.map (fun x -> x.Command,x.Image,x.Labels)
+//|> Seq.toArray
 
-//client.Containers.StartWithConfigContainerExecAsync
-let p = Docker.DotNet.Models.ContainerExecStartParameters()
+////client.Containers.StartWithConfigContainerExecAsync
+//let p = Docker.DotNet.Models.ContainerExecStartParameters()
 
 
-let ap = Docker.DotNet.Models.ContainerAttachParameters()
+//let ap = Docker.DotNet.Models.ContainerAttachParameters()
 
 
 
 
-Docker.Container.existsByImage client (Docker.DockerId.ImageName "targetp_image")
+//Docker.Container.existsByImage client (Docker.DockerId.ImageName "targetp_image")
 
 
-let idtp = "61fbfbc30382e83dd585c99583c036ef8c5ced4eb10e1b274f199da6b6969588"
+//let idtp = "61fbfbc30382e83dd585c99583c036ef8c5ced4eb10e1b274f199da6b6969588"
 
-//let pipe = System.Uri("npipe://./pipe/docker_engine")
+////let pipe = System.Uri("npipe://./pipe/docker_engine")
 
-//let config = new DockerClientConfiguration(pipe)
-//let client = config.CreateClient()
+////let config = new DockerClientConfiguration(pipe)
+////let client = config.CreateClient()
 
-//let createByImage (client:DockerClient) imageName =
-//    async {
-//        let param = Models.CreateContainerParameters()
-//        param.Image <- imageName
-//        param.Cmd <- System.Collections.Generic.List(["echo"; "hello world"])
-//        let! container =  
-//            client.Containers.CreateContainerAsync (param,CancellationToken.None)
-//            |> Async.AwaitTask
-//        return container.ID
-//    }
+////let createByImage (client:DockerClient) imageName =
+////    async {
+////        let param = Models.CreateContainerParameters()
+////        param.Image <- imageName
+////        param.Cmd <- System.Collections.Generic.List(["echo"; "hello world"])
+////        let! container =  
+////            client.Containers.CreateContainerAsync (param,CancellationToken.None)
+////            |> Async.AwaitTask
+////        return container.ID
+////    }
 
 
-//let result =
-//    async {
-//        let paramLog = Models.ContainerLogsParameters() // (Stdout = System.Nullable<bool>(true),Stdin = System.Nullable<bool>(true))
-//        paramLog.ShowStdout <- System.Nullable<bool>(true)
-//        let paramRun = Models.ContainerStartParameters ()
+////let result =
+////    async {
+////        let paramLog = Models.ContainerLogsParameters() // (Stdout = System.Nullable<bool>(true),Stdin = System.Nullable<bool>(true))
+////        paramLog.ShowStdout <- System.Nullable<bool>(true)
+////        let paramRun = Models.ContainerStartParameters ()
         
-//        //let id = 
-//        //    "4243adc7f3832ea35bdaad79aabe86f8e1c54f5c3a799cc72e060a8402bc24cb"
+////        //let id = 
+////        //    "4243adc7f3832ea35bdaad79aabe86f8e1c54f5c3a799cc72e060a8402bc24cb"
         
-//        let! id = createByImage client "ubuntu"
+////        let! id = createByImage client "ubuntu"
 
-//        let! isRunnig =  
-//            client.Containers.StartContainerAsync(id,paramRun,CancellationToken.None)
-//            |> Async.AwaitTask
+////        let! isRunnig =  
+////            client.Containers.StartContainerAsync(id,paramRun,CancellationToken.None)
+////            |> Async.AwaitTask
         
-//        let! wait = 
-//            client.Containers.WaitContainerAsync(id,CancellationToken.None)
-//            |> Async.AwaitTask
+////        let! wait = 
+////            client.Containers.WaitContainerAsync(id,CancellationToken.None)
+////            |> Async.AwaitTask
         
-//        let! logs =
-//            client.Containers.GetContainerLogsAsync (id,paramLog,CancellationToken.None)
-//            |> Async.AwaitTask
+////        let! logs =
+////            client.Containers.GetContainerLogsAsync (id,paramLog,CancellationToken.None)
+////            |> Async.AwaitTask
 
             
         
-//        return logs
-//    } 
-//    |> Async.RunSynchronously
+////        return logs
+////    } 
+////    |> Async.RunSynchronously
 
 
-//let tmp : array<byte> = Array.zeroCreate 1024
-//result.Read(tmp,0,1024)
+////let tmp : array<byte> = Array.zeroCreate 1024
+////result.Read(tmp,0,1024)
 
-//System.Text.Encoding.UTF8.GetString(tmp,0,1024)
+////System.Text.Encoding.UTF8.GetString(tmp,0,1024)
 
diff --git a/src/BioFSharp.BioTools/Docker.fs b/src/BioFSharp.BioTools/Docker.fs
index df16e632..9fb6fa8d 100644
--- a/src/BioFSharp.BioTools/Docker.fs
+++ b/src/BioFSharp.BioTools/Docker.fs
@@ -432,6 +432,7 @@ module Docker =
             static member InitContainerPathStatParameters
                 (                    
                     ?AllowOverwriteDirWithFile,
+                    // Target path (example: /tmp/) 
                     ?Path
                 ) = 
                 
diff --git a/src/BioFSharp.BioTools/TargetP.fs b/src/BioFSharp.BioTools/TargetP.fs
new file mode 100644
index 00000000..98fba3dd
--- /dev/null
+++ b/src/BioFSharp.BioTools/TargetP.fs
@@ -0,0 +1,101 @@
+namespace BioFSharp.BioTools
+
+open System
+open System.IO
+open System.Threading
+
+
+// targetp -N /opt/targetP/test/one.fsa
+
+
+module TargetP =
+ 
+    open FSharpAux
+    open FSharpAux.IO
+    open FSharpAux.IO.SchemaReader.Attribute
+ 
+    type TargetpCustomParams =
+        | CleavagePredictions
+        | CutOffChloroplast of float
+        | CutOffSecretory of float
+        | CutOffMitochondrial of float
+        | CutOffLocation of float
+
+        static member make = function
+            | CleavagePredictions   -> "-c"
+            | CutOffChloroplast v   -> sprintf "-p %.2f" v
+            | CutOffSecretory v     -> sprintf "-s %.2f" v
+            | CutOffMitochondrial v -> sprintf "-t %.2f" v
+            | CutOffLocation v      -> sprintf "-o %.2f" v
+
+
+    type TargetpParams =
+        | NonPlant
+        | Plant
+        | NonPlantCustom of seq<TargetpCustomParams>
+        | PlantCustom of seq<TargetpCustomParams>
+    
+        static member makeCmd = function
+            | NonPlant -> ["-N"]
+            | Plant    -> ["-P"]
+            | NonPlantCustom v -> 
+                let tmp =
+                    v |> Seq.map (fun p -> TargetpCustomParams.make p) |> Seq.toList
+                "-N"::tmp
+            | PlantCustom    v ->
+                let tmp =
+                    v |> Seq.map (fun p -> TargetpCustomParams.make p) |> Seq.toList
+                "-P"::tmp
+
+        static member make = function
+            | NonPlant -> "-N"
+            | Plant    -> "-P"
+            | NonPlantCustom v -> 
+                let tmp =
+                    v |> Seq.map (fun p -> TargetpCustomParams.make p) |> String.concat " "
+                sprintf "-N %s" tmp
+            | PlantCustom    v ->
+                let tmp =
+                    v |> Seq.map (fun p -> TargetpCustomParams.make p) |> String.concat " "
+                sprintf "-P %s" tmp
+
+
+
+    type TargetpItem = 
+        { 
+            [<FieldAttribute("Name")>]  Name  : string
+            [<FieldAttribute("Len")>]   Len   : int
+            [<FieldAttribute("mTP")>]   Mtp   : float
+            [<FieldAttribute("SP")>]    SP    : float
+            [<FieldAttribute("other")>] Other : float
+            [<FieldAttribute("Loc")>]   Loc   : string
+            [<FieldAttribute("RC")>]    RC    : int
+            [<FieldAttribute("TPlen")>] TPlen : string
+        }
+
+
+    let runAsync bcContext (opt:TargetpParams) (fsaStream:Stream) = 
+        let tp = "targetp"::TargetpParams.makeCmd opt
+        let tmpFile = sprintf "/tmp/%A.fsa" (System.Guid.NewGuid())
+        async {
+            do!
+                BioContainer.putStreamAsync bcContext fsaStream tmpFile
+            let! targepResult =
+                BioContainer.execAsync bcContext (tp@[tmpFile])
+            //do!
+            //    BioContainer.disposeAsync bcContext
+ 
+            // CsV Reader
+            let skipLines             = 1
+            let skipLinesBeforeHeader = 6 //6
+            let schemaMode = SchemaReader.Csv.Fill
+            let csvReader = SchemaReader.Csv.CsvReader<TargetpItem>(SchemaMode=schemaMode)
+            
+            return csvReader.ReadFromString(targepResult,'\t',true,skipLines, skipLinesBeforeHeader)
+ 
+        }
+        
+        
+    let run bcContext (opt:TargetpParams) (fsaStream:Stream) = 
+        runAsync bcContext opt fsaStream
+        |> Async.RunSynchronously
diff --git a/src/BioFSharp.BioTools/paket.references b/src/BioFSharp.BioTools/paket.references
new file mode 100644
index 00000000..a405df35
--- /dev/null
+++ b/src/BioFSharp.BioTools/paket.references
@@ -0,0 +1,5 @@
+FSharp.Core
+FSharpAux
+FSharpAux.IO
+SharpZipLib
+Docker.dotnet
\ No newline at end of file
diff --git a/src/BioFSharp.BioTools/paket.template b/src/BioFSharp.BioTools/paket.template
new file mode 100644
index 00000000..71169896
--- /dev/null
+++ b/src/BioFSharp.BioTools/paket.template
@@ -0,0 +1,29 @@
+type file
+id BioFSharp.BioTools
+title
+    BioFSharp.BioTools
+owners
+    Timo Mühlhaus
+authors 
+    Timo Mühlhaus
+projectUrl
+    https://github.com/CSBiology/BioFSharp
+iconUrl
+    https://raw.githubusercontent.com/CSBiology/BioFSharp/master/docs/files/img/logo.png
+licenseUrl
+    https://github.com/CSBiology/BioFSharp/blob/master/LICENSE.txt
+requireLicenseAcceptance
+    false
+language
+    F#
+copyright
+    Copyright 2017
+tags
+    bioinformatics F# fsharp
+summary
+    BioFSharp aims to be a user-friendly library for Bioinformatics written in F# as the official successor of FSharpBio.
+description
+    BioFSharp aims to be a user-friendly library for Bioinformatics written in F# as the official successor of FSharpBio.
+
+files
+	../../bin/BioFSharp ==> lib
diff --git a/src/BioFSharp.IO/FastA.fs b/src/BioFSharp.IO/FastA.fs
index 448e64ff..c5621e37 100644
--- a/src/BioFSharp.IO/FastA.fs
+++ b/src/BioFSharp.IO/FastA.fs
@@ -5,6 +5,7 @@ open FSharpAux
 open FSharpAux.IO
     
 module FastA =
+    open System.IO
             
     /// Fasta item contains header and sequence
     type FastaItem<'a> = {
@@ -56,8 +57,8 @@ module FastA =
         |> fromFileEnumerator converter
 
 
-    /// Writes FastaItem to file. Converter determines type of sequence by converting type -> char
-    let write (toString:'T -> char) (filePath:string) (data:seq<FastaItem<#seq<'T>>>) =
+    /// Writes FastaItem to stream. Converter determines type of sequence by converting type -> char
+    let writeToStreaam (toString:'T -> char) (stream:Stream) (data:seq<FastaItem<#seq<'T>>>) =
         let toChunks (w:System.IO.StreamWriter) (length:int) (source: seq<'T>) =    
             use ie = source.GetEnumerator()
             let sourceIsEmpty = ref false
@@ -80,11 +81,16 @@ module FastA =
                                    ()
         
             loop ()
-        use sWriter = new System.IO.StreamWriter(filePath,true)
+        use sWriter = new System.IO.StreamWriter(stream)
         data
         |> Seq.iter (fun (i:FastaItem<_>) ->
                                 sWriter.WriteLine(">" + i.Header)
-                                toChunks sWriter 80 i.Sequence)   
+                                toChunks sWriter 80 i.Sequence) 
+
+    /// Writes FastaItem to file. Converter determines type of sequence by converting type -> char
+    let write (toString:'T -> char) (filePath:string) (data:seq<FastaItem<#seq<'T>>>) =
+        let file = new FileStream(filePath,FileMode.Append)
+        writeToStreaam toString file data   
 
 
     /// Converts FastaItem to string. Converter determines type of sequence by converting type -> char

From 7e9c1401539f10a30919abb3e588a327ffb7fb50 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Timo=20M=C3=BChlhaus?= <muehlhaus@bio.uni-kl.de>
Date: Thu, 7 Feb 2019 16:03:30 +0100
Subject: [PATCH 08/74] Small refactoring of BioContainer

---
 src/BioFSharp.BioTools/BioContainer.fs        |  6 +++++-
 src/BioFSharp.BioTools/BioFSharp.BioTools.fsx | 16 ++--------------
 src/BioFSharp.BioTools/TargetP.fs             |  2 ++
 3 files changed, 9 insertions(+), 15 deletions(-)

diff --git a/src/BioFSharp.BioTools/BioContainer.fs b/src/BioFSharp.BioTools/BioContainer.fs
index ee2f81c1..d718513e 100644
--- a/src/BioFSharp.BioTools/BioContainer.fs
+++ b/src/BioFSharp.BioTools/BioContainer.fs
@@ -16,13 +16,17 @@ module BioContainer =
         ImageName   : string
         ContainerId : string
         }
-
+        
    
     /// Connect to docker engine (docker deamon)
     let connect str =
         (new DockerClientConfiguration(new Uri(str)) ).CreateClient()
 
 
+    /// Connect to default local docker engine (docker deamon: "npipe://./pipe/docker_engine")
+    //let connectLocalDefault () =
+
+
     /// Runs a container of a specified image and keeps it running
     let initBcContextAsync (connection:DockerClient)  (image: DockerId) =
         if not (Docker.Image.exists connection image) then failwithf "Image %s does not exists! Please pull the image first." (string image )    
diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
index ba3531ac..475af065 100644
--- a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
@@ -37,15 +37,14 @@ open System
 
 
 let client = Docker.connect "npipe://./pipe/docker_engine"
-let targetPimage = Docker.DockerId.ImageId "targetp"
 
 
 let bcContext =
-    BioContainer.initBcContextAsync client targetPimage
+    BioContainer.initBcContextAsync client TargetP.ImageTagetP
     |> Async.RunSynchronously
 
 
-let stream = new FileStream("C:/tmp/myTest.fsa",FileMode.Open)
+let stream = new FileStream("C:/tmp/twelve.fsa",FileMode.Open)
 
 let res = TargetP.run bcContext (TargetP.NonPlant) stream
 
@@ -56,17 +55,6 @@ BioContainer.disposeAsync bcContext
 
 
 
-//  " 
-//### targetp v1.1 prediction results ##################################
-//Number of query sequences:  1
-//Cleavage site predictions not included.
-//Using NON-PLANT networks.
-
-//Name	Len	mTP	SP	other	Loc	RC
-//----------------------------------------------------------------------
-//P11111;             	1088	 0.054	 0.068	 0.943	_	1
-//"
-
 
 
 
diff --git a/src/BioFSharp.BioTools/TargetP.fs b/src/BioFSharp.BioTools/TargetP.fs
index 98fba3dd..35093ef5 100644
--- a/src/BioFSharp.BioTools/TargetP.fs
+++ b/src/BioFSharp.BioTools/TargetP.fs
@@ -14,6 +14,8 @@ module TargetP =
     open FSharpAux.IO
     open FSharpAux.IO.SchemaReader.Attribute
  
+    let ImageTagetP = Docker.DockerId.ImageId "targetp"
+
     type TargetpCustomParams =
         | CleavagePredictions
         | CutOffChloroplast of float

From c93a93e5e487652ba7c2a2b6db1c1363f33d3253 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Timo=20M=C3=BChlhaus?= <muehlhaus@bio.uni-kl.de>
Date: Fri, 8 Feb 2019 00:32:18 +0100
Subject: [PATCH 09/74] Add docker host directory mount

---
 src/BioFSharp.BioTools/BioContainer.fs        |  21 ++
 src/BioFSharp.BioTools/BioFSharp.BioTools.fsx |  32 ++-
 src/BioFSharp.BioTools/Docker.fs              | 211 +++++++++++++++++-
 3 files changed, 260 insertions(+), 4 deletions(-)

diff --git a/src/BioFSharp.BioTools/BioContainer.fs b/src/BioFSharp.BioTools/BioContainer.fs
index d718513e..d1458523 100644
--- a/src/BioFSharp.BioTools/BioContainer.fs
+++ b/src/BioFSharp.BioTools/BioContainer.fs
@@ -45,6 +45,27 @@ module BioContainer =
             } 
 
 
+    /// Runs a container of a specified image and keeps it running. Bind mounts the host directory under /mnt/ (without ':' and lower letter).
+    let initBcContextWithMountAsync (connection:DockerClient) (image: DockerId) (hostdirectory:string) =
+        if not (Docker.Image.exists connection image) then failwithf "Image %s does not exists! Please pull the image first." (string image )    
+        async {
+            let! container = // volume  bind
+                let hostdirectory' = hostdirectory |> BioContainerIO.toUnixDirectorySeparator 
+                let target = sprintf "/mnt/%s" (hostdirectory'.ToLower().Replace(":",""))
+                let mount = Docker.Container.ContainerParams.InitMount(Type="bind",Source=hostdirectory',Target=target,ReadOnly=false)
+                let hc    = Docker.Container.ContainerParams.InitHostConfig(Mounts=[mount])
+                let param = Docker.Container.ContainerParams.InitCreateContainerParameters(HostConfig=hc,Image=string image,OpenStdin=true)
+                Docker.Container.createContainerWithAsync connection param      
+        
+            let! isRunning =
+                let param = 
+                    Docker.Container.ContainerParams.InitContainerStartParameters()
+
+                Docker.Container.startContainerWithAsync connection param container.ID
+                
+            return {Id=Guid.NewGuid();Connection=connection;ImageName=string image;ContainerId=container.ID}
+            } 
+
     /// Executes a command in the biocontainer context
     let execAsync (bc:BcContext) cmd =
         async {
diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
index 475af065..40b5f22c 100644
--- a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
@@ -33,12 +33,42 @@ open Newtonsoft.Json.Serialization
 open System
 
 
+let param = Docker.DotNet.Models.HostConfig()
 
 
 
 let client = Docker.connect "npipe://./pipe/docker_engine"
 
 
+
+let ubuntu = Docker.ImageName "ubuntu"
+
+let bcContextUbuntu =
+    BioContainer.initBcContextWithMountAsync client ubuntu "C:/tmp" 
+    |> Async.RunSynchronously
+
+
+
+BioContainer.disposeAsync bcContextUbuntu
+|> Async.Start
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
 let bcContext =
     BioContainer.initBcContextAsync client TargetP.ImageTagetP
     |> Async.RunSynchronously
@@ -55,7 +85,7 @@ BioContainer.disposeAsync bcContext
 
 
 
-
+res |> Seq.head |> fun tp -> tp.Mtp
 
 
 
diff --git a/src/BioFSharp.BioTools/Docker.fs b/src/BioFSharp.BioTools/Docker.fs
index 9fb6fa8d..818341ac 100644
--- a/src/BioFSharp.BioTools/Docker.fs
+++ b/src/BioFSharp.BioTools/Docker.fs
@@ -317,10 +317,214 @@ module Docker =
 
                 param
 
+            /// Creates BindOptions
+            static member InitBindOptions
+                (
+                    ?Propagation
+                ) = 
+                
+                let param = new BindOptions()                                
+                Propagation |> Option.iter param.set_Propagation         
+
+                param
+
+            /// Creates VolumeOptions
+            static member InitVolumeOptions
+                (
+                    ?DriverConfig,
+                    ?Labels,
+                    ?NoCopy
+                ) = 
+                
+                let param = new VolumeOptions()                                
+                DriverConfig |> Option.iter param.set_DriverConfig         
+                Labels       |> Option.iter param.set_Labels
+                NoCopy       |> Option.iter param.set_NoCopy
+                
+                param
+
+            /// Creates TmpfsOptions
+            static member InitTmpfsOptions
+                (
+                    ?Mode,
+                    ?SizeBytes
+                ) = 
+                
+                let param = new TmpfsOptions()                                
+                Mode      |> Option.iter param.set_Mode         
+                SizeBytes |> Option.iter param.set_SizeBytes
+                
+                param
+
+            /// Creates Mount
+            static member InitMount
+                (
+                    ?Type          ,
+                    ?Source        ,
+                    ?Target        ,
+                    ?ReadOnly      ,
+                    ?BindOptions   ,
+                    ?VolumeOptions ,
+                    ?TmpfsOptions
+                ) = 
+                
+                let param = new Mount()                                
+                
+                Type          |> Option.iter param.set_Type         
+                Source        |> Option.iter param.set_Source       
+                Target        |> Option.iter param.set_Target       
+                ReadOnly      |> Option.iter param.set_ReadOnly     
+                BindOptions   |> Option.iter param.set_BindOptions  
+                VolumeOptions |> Option.iter param.set_VolumeOptions
+                TmpfsOptions  |> Option.iter param.set_TmpfsOptions 
+
+                param
+
+            /// Creates HostConfig
+            static member InitHostConfig
+                (
+                    ?ContainerIDFile     ,                        
+                    ?LogConfig           ,                  
+                    ?NetworkMode         ,                    
+                    ?PortBindings        ,                     
+                    ?RestartPolicy       ,                      
+                    ?AutoRemove          ,                   
+                    ?VolumeDriver        ,                     
+                    ?VolumesFrom         : seq<string>,                    
+                    ?CapAdd              ,               
+                    ?CapDrop             : seq<string>,                
+                    ?DNS                 : seq<string>,            
+                    ?DNSOptions          : seq<string>,                   
+                    ?DNSSearch           : seq<string>,                  
+                    ?ExtraHosts          : seq<string>,                   
+                    ?GroupAdd            : seq<string>,                 
+                    ?IpcMode             ,                
+                    ?Cgroup              ,               
+                    ?Links               : seq<string>,              
+                    ?OomScoreAdj         ,                    
+                    ?PidMode             ,                
+                    ?Privileged          ,                   
+                    ?PublishAllPorts     ,                        
+                    ?ReadonlyRootfs      ,                       
+                    ?SecurityOpt         : seq<string>,                    
+                    ?StorageOpt          ,                   
+                    ?Tmpfs               ,              
+                    ?UTSMode             ,                
+                    ?UsernsMode          ,                   
+                    ?ShmSize             ,                
+                    ?Sysctls             ,                
+                    ?Runtime             ,                
+                    ?ConsoleSize         ,                    
+                    ?Isolation           ,                  
+                    ?CPUShares           ,                  
+                    ?Memory              ,               
+                    ?NanoCPUs            ,                 
+                    ?CgroupParent        ,                     
+                    ?BlkioWeight         ,                    
+                    ?BlkioWeightDevice   : seq<_>,                          
+                    ?BlkioDeviceReadBps  : seq<_>,                           
+                    ?BlkioDeviceWriteBps : seq<_>,                            
+                    ?BlkioDeviceReadIOps : seq<_>,                            
+                    ?BlkioDeviceWriteIOps: seq<_>,                             
+                    ?CPUPeriod           ,                  
+                    ?CPUQuota            ,                 
+                    ?CPURealtimePeriod   ,                          
+                    ?CPURealtimeRuntime  ,                           
+                    ?CpusetCpus          ,                   
+                    ?CpusetMems          ,                   
+                    ?Devices             : seq<_>,                
+                    ?DiskQuota           ,                  
+                    ?KernelMemory        ,                     
+                    ?MemoryReservation   ,                          
+                    ?MemorySwap          ,                   
+                    ?MemorySwappiness    ,                         
+                    ?OomKillDisable      ,                       
+                    ?PidsLimit           ,                  
+                    ?Ulimits             : seq<Ulimit>,                
+                    ?CPUCount            ,                 
+                    ?CPUPercent          ,                   
+                    ?IOMaximumIOps       ,                      
+                    ?IOMaximumBandwidth  ,                           
+                    ?Mounts              : seq<Mount>,               
+                    ?Init                ,             
+                    ?InitPath            
+                ) = 
+                
+                let param = new HostConfig()                                
+                
+                ContainerIDFile      |> Option.iter param.set_ContainerIDFile     
+                LogConfig            |> Option.iter param.set_LogConfig           
+                NetworkMode          |> Option.iter param.set_NetworkMode         
+                PortBindings         |> Option.iter param.set_PortBindings        
+                RestartPolicy        |> Option.iter param.set_RestartPolicy       
+                AutoRemove           |> Option.iter param.set_AutoRemove          
+                VolumeDriver         |> Option.iter param.set_VolumeDriver        
+                VolumesFrom          |> Option.iter (fun v -> param.set_VolumesFrom (Collections.Generic.List(v)) )        
+                CapAdd               |> Option.iter param.set_CapAdd              
+                CapDrop              |> Option.iter (fun v -> param.set_CapDrop (Collections.Generic.List(v)) )            
+                DNS                  |> Option.iter (fun v -> param.set_DNS (Collections.Generic.List(v)) )                
+                DNSOptions           |> Option.iter (fun v -> param.set_DNSOptions (Collections.Generic.List(v)) )         
+                DNSSearch            |> Option.iter (fun v -> param.set_DNSSearch (Collections.Generic.List(v)) )
+                ExtraHosts           |> Option.iter (fun v -> param.set_ExtraHosts (Collections.Generic.List(v)) )         
+                GroupAdd             |> Option.iter (fun v -> param.set_GroupAdd (Collections.Generic.List(v)) )
+                IpcMode              |> Option.iter param.set_IpcMode           
+                Cgroup               |> Option.iter param.set_Cgroup              
+                Links                |> Option.iter (fun v -> param.set_Links (Collections.Generic.List(v)) )               
+                OomScoreAdj          |> Option.iter param.set_OomScoreAdj         
+                PidMode              |> Option.iter param.set_PidMode             
+                Privileged           |> Option.iter param.set_Privileged          
+                PublishAllPorts      |> Option.iter param.set_PublishAllPorts     
+                ReadonlyRootfs       |> Option.iter param.set_ReadonlyRootfs      
+                SecurityOpt          |> Option.iter (fun v -> param.set_SecurityOpt (Collections.Generic.List(v)) )         
+                StorageOpt           |> Option.iter param.set_StorageOpt          
+                Tmpfs                |> Option.iter param.set_Tmpfs               
+                UTSMode              |> Option.iter param.set_UTSMode             
+                UsernsMode           |> Option.iter param.set_UsernsMode          
+                ShmSize              |> Option.iter param.set_ShmSize             
+                Sysctls              |> Option.iter param.set_Sysctls             
+                Runtime              |> Option.iter param.set_Runtime             
+                ConsoleSize          |> Option.iter param.set_ConsoleSize         
+                Isolation            |> Option.iter param.set_Isolation           
+                CPUShares            |> Option.iter param.set_CPUShares           
+                Memory               |> Option.iter param.set_Memory              
+                NanoCPUs             |> Option.iter param.set_NanoCPUs            
+                CgroupParent         |> Option.iter param.set_CgroupParent        
+                BlkioWeight          |> Option.iter param.set_BlkioWeight         
+                BlkioWeightDevice    |> Option.iter (fun v -> param.set_BlkioWeightDevice  (Collections.Generic.List(v)) )  
+                BlkioDeviceReadBps   |> Option.iter (fun v -> param.set_BlkioDeviceReadBps (Collections.Generic.List(v)) ) 
+                BlkioDeviceWriteBps  |> Option.iter (fun v -> param.set_BlkioDeviceWriteBps (Collections.Generic.List(v)) )
+                BlkioDeviceReadIOps  |> Option.iter (fun v -> param.set_BlkioDeviceReadIOps (Collections.Generic.List(v)) )
+                BlkioDeviceWriteIOps |> Option.iter (fun v -> param.set_BlkioDeviceWriteIOps (Collections.Generic.List(v)) )
+                CPUPeriod            |> Option.iter param.set_CPUPeriod           
+                CPUQuota             |> Option.iter param.set_CPUQuota            
+                CPURealtimePeriod    |> Option.iter param.set_CPURealtimePeriod   
+                CPURealtimeRuntime   |> Option.iter param.set_CPURealtimeRuntime  
+                CpusetCpus           |> Option.iter param.set_CpusetCpus          
+                CpusetMems           |> Option.iter param.set_CpusetMems          
+                Devices              |> Option.iter (fun v -> param.set_Devices (Collections.Generic.List(v)) )            
+                DiskQuota            |> Option.iter param.set_DiskQuota          
+                KernelMemory         |> Option.iter param.set_KernelMemory        
+                MemoryReservation    |> Option.iter param.set_MemoryReservation   
+                MemorySwap           |> Option.iter param.set_MemorySwap          
+                MemorySwappiness     |> Option.iter (fun v -> param.set_MemorySwappiness (Nullable<int64>(v) ) )    
+                OomKillDisable       |> Option.iter (fun v -> param.set_OomKillDisable (Nullable<bool>(v) ) )     
+                PidsLimit            |> Option.iter param.set_PidsLimit           
+                Ulimits              |> Option.iter (fun v -> param.set_Ulimits (Collections.Generic.List(v)) )            
+                CPUCount             |> Option.iter param.set_CPUCount            
+                CPUPercent           |> Option.iter param.set_CPUPercent          
+                IOMaximumIOps        |> Option.iter param.set_IOMaximumIOps       
+                IOMaximumBandwidth   |> Option.iter param.set_IOMaximumBandwidth  
+                Mounts               |> Option.iter (fun v -> param.set_Mounts (Collections.Generic.List(v)) )             
+                Init                 |> Option.iter (fun v -> param.set_Init (Nullable<bool>(v) ) )                
+                InitPath             |> Option.iter param.set_InitPath 
+
+                param
+
             /// Creates CreateContainerParameters
             static member InitCreateContainerParameters
                 (
                     ?Hostname,
+                    ?HostConfig,
                     ?Domainname,
                     ?User,
                     ?AttachStdin,
@@ -350,6 +554,7 @@ module Docker =
                 let param = new CreateContainerParameters()
                 
                 Hostname         |> Option.iter param.set_Hostname       
+                HostConfig       |> Option.iter param.set_HostConfig
                 Domainname       |> Option.iter param.set_Domainname     
                 User             |> Option.iter param.set_User           
                 AttachStdin      |> Option.iter param.set_AttachStdin    
@@ -374,7 +579,7 @@ module Docker =
                 StopSignal       |> Option.iter param.set_StopSignal     
                 StopTimeout      |> Option.iter (fun v -> param.set_StopTimeout (Nullable<TimeSpan>(v) ) )   
                 Shell            |> Option.iter (fun v -> param.set_Shell (Collections.Generic.List(v)) )  
-
+                
                 param
 
                 
@@ -681,14 +886,14 @@ module Docker =
                 DriverOpts |> Option.iter param.set_DriverOpts
                 Labels     |> Option.iter param.set_Labels
                 Name       |> Option.iter param.set_Name    
-
+                
                 param
 
         /// Create volume with VolumesCreateParameters (async)
         let createAsync (connection:DockerClient) param =        
             async {                              
                 let! tmp = 
-                    connection.Volumes.CreateAsync(param,CancellationToken.None)
+                    connection.Volumes. CreateAsync(param,CancellationToken.None)
                     |> Async.AwaitTask            
         
                 return tmp

From 6ba55166336bd2da332ef70e2b15ece2bf5be914 Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Fri, 8 Feb 2019 13:10:39 +0100
Subject: [PATCH 10/74] Bump version to 0.013 - introduction of BioTools

---
 RELEASE_NOTES.md                       | 5 +++++
 docsrc/content/release-notes.md        | 5 +++++
 src/BioFSharp.BioDB/AssemblyInfo.fs    | 8 ++++----
 src/BioFSharp.BioTools/AssemblyInfo.fs | 8 ++++----
 src/BioFSharp.IO/AssemblyInfo.fs       | 8 ++++----
 src/BioFSharp.ImgP/AssemblyInfo.fs     | 8 ++++----
 src/BioFSharp.Parallel/AssemblyInfo.fs | 8 ++++----
 src/BioFSharp.Stats/AssemblyInfo.fs    | 8 ++++----
 src/BioFSharp.Vis/AssemblyInfo.fs      | 8 ++++----
 src/BioFSharp/AssemblyInfo.fs          | 8 ++++----
 10 files changed, 42 insertions(+), 32 deletions(-)

diff --git a/RELEASE_NOTES.md b/RELEASE_NOTES.md
index ead8fd79..2947fb79 100644
--- a/RELEASE_NOTES.md
+++ b/RELEASE_NOTES.md
@@ -1,3 +1,8 @@
+#### 0.0.13 - Friday, February 8, 2019
+* Addition of the BioTools project, which uses docker.dotnet to use docker images and stream their output to fsi
+* Low level wrapping of multiple docker.dotnet functions for F#
+* Basic functionality for using docker images from fsi
+
 #### 0.0.12 - Friday, December 28, 2018
 * Addition of Pretty Printers, SOFT Parser, GEOFTP functions
 * Improvement and refactoring of Modification functionality
diff --git a/docsrc/content/release-notes.md b/docsrc/content/release-notes.md
index ead8fd79..2947fb79 100644
--- a/docsrc/content/release-notes.md
+++ b/docsrc/content/release-notes.md
@@ -1,3 +1,8 @@
+#### 0.0.13 - Friday, February 8, 2019
+* Addition of the BioTools project, which uses docker.dotnet to use docker images and stream their output to fsi
+* Low level wrapping of multiple docker.dotnet functions for F#
+* Basic functionality for using docker images from fsi
+
 #### 0.0.12 - Friday, December 28, 2018
 * Addition of Pretty Printers, SOFT Parser, GEOFTP functions
 * Improvement and refactoring of Modification functionality
diff --git a/src/BioFSharp.BioDB/AssemblyInfo.fs b/src/BioFSharp.BioDB/AssemblyInfo.fs
index 4d0a8f68..541bf44c 100644
--- a/src/BioFSharp.BioDB/AssemblyInfo.fs
+++ b/src/BioFSharp.BioDB/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.BioDB")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.12")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.12")>]
+[<assembly: AssemblyVersionAttribute("0.0.13")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.13")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.BioDB"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.12"
-    let [<Literal>] AssemblyFileVersion = "0.0.12"
+    let [<Literal>] AssemblyVersion = "0.0.13"
+    let [<Literal>] AssemblyFileVersion = "0.0.13"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.BioTools/AssemblyInfo.fs b/src/BioFSharp.BioTools/AssemblyInfo.fs
index a25b1bb8..ec6d8a04 100644
--- a/src/BioFSharp.BioTools/AssemblyInfo.fs
+++ b/src/BioFSharp.BioTools/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.BioTools")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.12")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.12")>]
+[<assembly: AssemblyVersionAttribute("0.0.13")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.13")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.BioTools"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.12"
-    let [<Literal>] AssemblyFileVersion = "0.0.12"
+    let [<Literal>] AssemblyVersion = "0.0.13"
+    let [<Literal>] AssemblyFileVersion = "0.0.13"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.IO/AssemblyInfo.fs b/src/BioFSharp.IO/AssemblyInfo.fs
index 80e4f0e0..f037e3bf 100644
--- a/src/BioFSharp.IO/AssemblyInfo.fs
+++ b/src/BioFSharp.IO/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.IO")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.12")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.12")>]
+[<assembly: AssemblyVersionAttribute("0.0.13")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.13")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.IO"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.12"
-    let [<Literal>] AssemblyFileVersion = "0.0.12"
+    let [<Literal>] AssemblyVersion = "0.0.13"
+    let [<Literal>] AssemblyFileVersion = "0.0.13"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.ImgP/AssemblyInfo.fs b/src/BioFSharp.ImgP/AssemblyInfo.fs
index 1552d967..aeedc13c 100644
--- a/src/BioFSharp.ImgP/AssemblyInfo.fs
+++ b/src/BioFSharp.ImgP/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.ImgP")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.12")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.12")>]
+[<assembly: AssemblyVersionAttribute("0.0.13")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.13")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.ImgP"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.12"
-    let [<Literal>] AssemblyFileVersion = "0.0.12"
+    let [<Literal>] AssemblyVersion = "0.0.13"
+    let [<Literal>] AssemblyFileVersion = "0.0.13"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.Parallel/AssemblyInfo.fs b/src/BioFSharp.Parallel/AssemblyInfo.fs
index 3696cfe1..b56a4d7d 100644
--- a/src/BioFSharp.Parallel/AssemblyInfo.fs
+++ b/src/BioFSharp.Parallel/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.Parallel")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.12")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.12")>]
+[<assembly: AssemblyVersionAttribute("0.0.13")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.13")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.Parallel"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.12"
-    let [<Literal>] AssemblyFileVersion = "0.0.12"
+    let [<Literal>] AssemblyVersion = "0.0.13"
+    let [<Literal>] AssemblyFileVersion = "0.0.13"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.Stats/AssemblyInfo.fs b/src/BioFSharp.Stats/AssemblyInfo.fs
index f9b5b50b..50c6e22c 100644
--- a/src/BioFSharp.Stats/AssemblyInfo.fs
+++ b/src/BioFSharp.Stats/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.Stats")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.12")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.12")>]
+[<assembly: AssemblyVersionAttribute("0.0.13")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.13")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.Stats"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.12"
-    let [<Literal>] AssemblyFileVersion = "0.0.12"
+    let [<Literal>] AssemblyVersion = "0.0.13"
+    let [<Literal>] AssemblyFileVersion = "0.0.13"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.Vis/AssemblyInfo.fs b/src/BioFSharp.Vis/AssemblyInfo.fs
index da9e47d5..f4a69a8b 100644
--- a/src/BioFSharp.Vis/AssemblyInfo.fs
+++ b/src/BioFSharp.Vis/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.Vis")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.12")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.12")>]
+[<assembly: AssemblyVersionAttribute("0.0.13")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.13")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.Vis"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.12"
-    let [<Literal>] AssemblyFileVersion = "0.0.12"
+    let [<Literal>] AssemblyVersion = "0.0.13"
+    let [<Literal>] AssemblyFileVersion = "0.0.13"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp/AssemblyInfo.fs b/src/BioFSharp/AssemblyInfo.fs
index 360f9928..c77f16c1 100644
--- a/src/BioFSharp/AssemblyInfo.fs
+++ b/src/BioFSharp/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.12")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.12")>]
+[<assembly: AssemblyVersionAttribute("0.0.13")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.13")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.12"
-    let [<Literal>] AssemblyFileVersion = "0.0.12"
+    let [<Literal>] AssemblyVersion = "0.0.13"
+    let [<Literal>] AssemblyFileVersion = "0.0.13"
     let [<Literal>] AssemblyConfiguration = "Release"

From 807a64755ef47b5fb85717cc27014b1b8c8bb6f6 Mon Sep 17 00:00:00 2001
From: HLWeil <hl.weil@t-online.de>
Date: Fri, 8 Feb 2019 15:57:00 +0100
Subject: [PATCH 11/74] add comments to PeptideClassification

---
 src/BioFSharp/PeptideClassification.fs | 21 +++++++++++++--------
 1 file changed, 13 insertions(+), 8 deletions(-)

diff --git a/src/BioFSharp/PeptideClassification.fs b/src/BioFSharp/PeptideClassification.fs
index ea30635d..a02b3624 100644
--- a/src/BioFSharp/PeptideClassification.fs
+++ b/src/BioFSharp/PeptideClassification.fs
@@ -1,16 +1,17 @@
 namespace BioFSharp
 
-///Contains functions to classify peptides by their 
+///Contains functions to classify peptides based on their specificity when mapped to proteins
 module PeptideClassification =
     
     open FSharpAux
     open System.Collections.Generic
 
+    ///Direction of strand
     type StrandDirection =
         | Forward = 0
         | Reverse = 1
 
-    
+    /// Contains information about protein used to deduce its relation to other proteins
     type ProteinModelInfo<'id,'chromosomeId,'geneLocus when 'id: comparison and 'chromosomeId: comparison and 'geneLocus: comparison> = {
         Id              : 'id
         ChromosomeId    : 'chromosomeId
@@ -21,7 +22,8 @@ module PeptideClassification =
         Orthologs       : Set< ProteinModelInfo<'id,'chromosomeId,'geneLocus> >
         }
 
-    let createProteinModelInfo id chromosomeId strand geneLocus spliceVariantId seqEquivalents orthologs = {
+    /// Helper function to create ProteinModelInfo
+    let private createProteinModelInfo id chromosomeId strand geneLocus spliceVariantId seqEquivalents orthologs = {
         Id               = id
         ChromosomeId     = chromosomeId
         Strand           = strand
@@ -31,26 +33,29 @@ module PeptideClassification =
         Orthologs        = Set.ofSeq orthologs
         }       
 
+    /// Contains protein sequence and information about protein used to deduce its relation to other proteins
     type ProteinModel<'id,'chromosomeId,'geneLocus,'sequence when 'id: comparison and 'chromosomeId: comparison and 'geneLocus: comparison and 'sequence: comparison> = {
         ProteinModelInfo : ProteinModelInfo<'id,'chromosomeId,'geneLocus>
         Sequence : 'sequence 
         }
 
-    
-    let createProteinModel proteinModelInfo sequence = 
+    /// Helper function
+    let private createProteinModel proteinModelInfo sequence = 
         {ProteinModelInfo=proteinModelInfo;Sequence=sequence}
     
-
+    /// A marker for unambiguity of a peptide in protein inference 
     type PeptideEvidenceClass = 
         | Unknown   = 0
+        //Maps to exactly one isoform of one protein
         | C1a       = 1
+        //Maps to different isoforms of one protein
         | C1b       = 2
         | C2a       = 3
         | C2b       = 4
         | C3a       = 5
         | C3b       = 6
 
-    
+    /// Creates a lookup data base to assign peptides to the proteins they are contained in
     let createPeptideProteinRelation digest (protModels:seq<ProteinModel<'id,'chromosomeId,'geneLocus,'sequence> option>) =
         let ppRelation = BidirectionalDictionary<'sequence,ProteinModelInfo<'id,'chromosomeId,'geneLocus>>()
         protModels            
@@ -80,7 +85,7 @@ module PeptideClassification =
             )     
         gLocusToSplVarNr    
 
-
+    ///Assigns a PeptideEvidenceClass to the peptide by using the information given through lookup and proteinInfos
     let classify (lookUp:Dictionary<'geneLocus,int>) (peptide,proteinInfos:seq<ProteinModelInfo<_,_,'geneLocus>>) =
     
         let isGeneUnambiguous (pmi:seq< ProteinModelInfo<'id,'chromosomeId,'geneLocus> >) =

From 884e5f33a8e75c4dbfb257016334896a5e972c3e Mon Sep 17 00:00:00 2001
From: HLWeil <hl.weil@t-online.de>
Date: Fri, 8 Feb 2019 15:58:17 +0100
Subject: [PATCH 12/74] move localsDocs destination to temp/localDocs

---
 build.fsx | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/build.fsx b/build.fsx
index ceb9d8ad..d8513991 100644
--- a/build.fsx
+++ b/build.fsx
@@ -440,7 +440,7 @@ Target.create "ReleaseDocs" (fun _ ->
 )
 
 Target.create "ReleaseLocal" (fun _ ->
-    let tempDocsDir = "temp/gh-pages"
+    let tempDocsDir = "temp/localDocs"
     Shell.cleanDir tempDocsDir |> ignore
     Shell.copyRecursive "docs" tempDocsDir true  |> printfn "%A"
     Shell.replaceInFiles 

From eb7aa2c26d4d03b981d97239fbd0d433e9bdc65c Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Timo=20M=C3=BChlhaus?= <muehlhaus@bio.uni-kl.de>
Date: Fri, 8 Feb 2019 16:11:37 +0100
Subject: [PATCH 13/74] Fix: Biocontainer mount convention

---
 src/BioFSharp.BioTools/BioContainer.fs        | 8 ++++----
 src/BioFSharp.BioTools/BioFSharp.BioTools.fsx | 3 ---
 src/BioFSharp.BioTools/TargetP.fs             | 2 +-
 3 files changed, 5 insertions(+), 8 deletions(-)

diff --git a/src/BioFSharp.BioTools/BioContainer.fs b/src/BioFSharp.BioTools/BioContainer.fs
index d1458523..d138c293 100644
--- a/src/BioFSharp.BioTools/BioContainer.fs
+++ b/src/BioFSharp.BioTools/BioContainer.fs
@@ -32,7 +32,7 @@ module BioContainer =
         if not (Docker.Image.exists connection image) then failwithf "Image %s does not exists! Please pull the image first." (string image )    
         async {
             let! container =
-                let param = Docker.Container.ContainerParams.InitCreateContainerParameters(Image=string image,OpenStdin=true)
+                let param = Docker.Container.ContainerParams.InitCreateContainerParameters(User="root",Image=string image,OpenStdin=true)
                 Docker.Container.createContainerWithAsync connection param      
         
             let! isRunning =
@@ -45,16 +45,16 @@ module BioContainer =
             } 
 
 
-    /// Runs a container of a specified image and keeps it running. Bind mounts the host directory under /mnt/ (without ':' and lower letter).
+    /// Runs a container of a specified image and keeps it running. Bind mounts the host directory under /data/ (without ':' and lower letter according to BioContainer standards).
     let initBcContextWithMountAsync (connection:DockerClient) (image: DockerId) (hostdirectory:string) =
         if not (Docker.Image.exists connection image) then failwithf "Image %s does not exists! Please pull the image first." (string image )    
         async {
             let! container = // volume  bind
                 let hostdirectory' = hostdirectory |> BioContainerIO.toUnixDirectorySeparator 
-                let target = sprintf "/mnt/%s" (hostdirectory'.ToLower().Replace(":",""))
+                let target = sprintf "/data/%s" (hostdirectory'.ToLower().Replace(":",""))
                 let mount = Docker.Container.ContainerParams.InitMount(Type="bind",Source=hostdirectory',Target=target,ReadOnly=false)
                 let hc    = Docker.Container.ContainerParams.InitHostConfig(Mounts=[mount])
-                let param = Docker.Container.ContainerParams.InitCreateContainerParameters(HostConfig=hc,Image=string image,OpenStdin=true)
+                let param = Docker.Container.ContainerParams.InitCreateContainerParameters(User="root",HostConfig=hc,Image=string image,OpenStdin=true)
                 Docker.Container.createContainerWithAsync connection param      
         
             let! isRunning =
diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
index 40b5f22c..eee3b0fa 100644
--- a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
@@ -33,9 +33,6 @@ open Newtonsoft.Json.Serialization
 open System
 
 
-let param = Docker.DotNet.Models.HostConfig()
-
-
 
 let client = Docker.connect "npipe://./pipe/docker_engine"
 
diff --git a/src/BioFSharp.BioTools/TargetP.fs b/src/BioFSharp.BioTools/TargetP.fs
index 35093ef5..90e6e253 100644
--- a/src/BioFSharp.BioTools/TargetP.fs
+++ b/src/BioFSharp.BioTools/TargetP.fs
@@ -78,7 +78,7 @@ module TargetP =
 
     let runAsync bcContext (opt:TargetpParams) (fsaStream:Stream) = 
         let tp = "targetp"::TargetpParams.makeCmd opt
-        let tmpFile = sprintf "/tmp/%A.fsa" (System.Guid.NewGuid())
+        let tmpFile = sprintf "/data/%A.fsa" (System.Guid.NewGuid())
         async {
             do!
                 BioContainer.putStreamAsync bcContext fsaStream tmpFile

From 2a44c290d30ae800cda6a04ce3108984643cfb21 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Timo=20M=C3=BChlhaus?= <muehlhaus@bio.uni-kl.de>
Date: Fri, 8 Feb 2019 16:14:09 +0100
Subject: [PATCH 14/74] Add default connection

---
 src/BioFSharp.BioTools/BioContainer.fs        | 11 ++++++++++-
 src/BioFSharp.BioTools/BioFSharp.BioTools.fsx |  5 +----
 2 files changed, 11 insertions(+), 5 deletions(-)

diff --git a/src/BioFSharp.BioTools/BioContainer.fs b/src/BioFSharp.BioTools/BioContainer.fs
index d718513e..0afb5fcd 100644
--- a/src/BioFSharp.BioTools/BioContainer.fs
+++ b/src/BioFSharp.BioTools/BioContainer.fs
@@ -24,7 +24,10 @@ module BioContainer =
 
 
     /// Connect to default local docker engine (docker deamon: "npipe://./pipe/docker_engine")
-    //let connectLocalDefault () =
+    let connectLocalDefault () =
+        // TODO: Use System.Runtime.InteropServices.RuntimeInformation.IsOSPlatform(OSPlatform.Linux)
+        connect "npipe://./pipe/docker_engine"
+        
 
 
     /// Runs a container of a specified image and keeps it running
@@ -45,6 +48,12 @@ module BioContainer =
             } 
 
 
+    /// Runs a container of a specified image and keeps it running on the local default docker engine
+    let initBcContextLocalDefaultAsync  (image: DockerId) =
+        let client = connectLocalDefault () 
+        initBcContextAsync client image
+
+
     /// Executes a command in the biocontainer context
     let execAsync (bc:BcContext) cmd =
         async {
diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
index 475af065..9c1460bd 100644
--- a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
@@ -36,11 +36,8 @@ open System
 
 
 
-let client = Docker.connect "npipe://./pipe/docker_engine"
-
-
 let bcContext =
-    BioContainer.initBcContextAsync client TargetP.ImageTagetP
+    BioContainer.initBcContextLocalDefaultAsync TargetP.ImageTagetP
     |> Async.RunSynchronously
 
 

From d6e1371f0fa05ee2c9632feece949d02ef8dd58b Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Fri, 8 Feb 2019 17:37:44 +0100
Subject: [PATCH 15/74] fix typo in blast docs

---
 docsrc/content/BlastWrapper.fsx | 5 ++---
 1 file changed, 2 insertions(+), 3 deletions(-)

diff --git a/docsrc/content/BlastWrapper.fsx b/docsrc/content/BlastWrapper.fsx
index ab7937c4..ef72c731 100644
--- a/docsrc/content/BlastWrapper.fsx
+++ b/docsrc/content/BlastWrapper.fsx
@@ -202,11 +202,10 @@ let outputPath = (__SOURCE_DIRECTORY__ + "/data/Output.txt")
 (*** do-not-eval ***)
 BlastWrapper(ncbiPath).blastP inputFile queryFastaPath outputPath ([customOutputFormat;] |> seq<BlastParams>)
 
-(**
-    As you can see in the result file, the format is tab separated and contains the fields we specified in our our `customOutputFormat`.
-*)
 
 (**
+As you can see in the result file, the format is tab separated and contains the fields we specified in our our `customOutputFormat`.
+
 <pre>
 |# BLASTP 2.2.31+
 |# Query: >gi|7525013|ref|NP_051039.1| photosystem II protein D1 (chloroplast) [Arabidopsis thaliana]

From dd2401e619aa6cc027b3f85b32ff3ad254ee32c6 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Timo=20M=C3=BChlhaus?= <muehlhaus@bio.uni-kl.de>
Date: Mon, 11 Feb 2019 17:23:02 +0100
Subject: [PATCH 16/74] Add MountInfo in BcContext

---
 src/BioFSharp.BioTools/BioContainer.fs | 33 ++++++++++++++++++++++----
 1 file changed, 29 insertions(+), 4 deletions(-)

diff --git a/src/BioFSharp.BioTools/BioContainer.fs b/src/BioFSharp.BioTools/BioContainer.fs
index 81618b77..96ee1cdf 100644
--- a/src/BioFSharp.BioTools/BioContainer.fs
+++ b/src/BioFSharp.BioTools/BioContainer.fs
@@ -10,11 +10,34 @@ module BioContainer =
     
     open Docker
 
+    //[<StructuredFormatDisplay("{AsString}")>]
+    type MountInfo =        
+        | NoMount        
+        | HostDir of string
+        
+        override this.ToString() =
+            match this with
+            | NoMount              -> "NoMount"
+            | HostDir _ -> sprintf "%s:%s" (MountInfo.getHostDir this) (MountInfo.getContainerPath this)      
+         
+
+        static member getContainerPath (hd:MountInfo) =
+            match hd with
+            | NoMount              -> failwithf "No mount directory set."
+            | HostDir hostdirectory -> sprintf "/data/%s" (hostdirectory.ToLower().Replace(":",""))
+
+        static member getHostDir (hd:MountInfo) =
+            match hd with
+            | NoMount              -> failwithf "No mount directory set."
+            | HostDir hostdirectory -> hostdirectory |> BioContainerIO.toUnixDirectorySeparator 
+
+
     type BcContext = {
         Id          : Guid
         Connection  : DockerClient
         ImageName   : string
         ContainerId : string
+        Mount       : MountInfo
         }
         
    
@@ -44,7 +67,7 @@ module BioContainer =
 
                 Docker.Container.startContainerWithAsync connection param container.ID
                 
-            return {Id=Guid.NewGuid();Connection=connection;ImageName=string image;ContainerId=container.ID}
+            return {Id=Guid.NewGuid();Connection=connection;ImageName=string image;ContainerId=container.ID;Mount=MountInfo.NoMount}
             } 
 
 
@@ -57,10 +80,12 @@ module BioContainer =
     /// Runs a container of a specified image and keeps it running. Bind mounts the host directory under /data/ (without ':' and lower letter according to BioContainer standards).
     let initBcContextWithMountAsync (connection:DockerClient) (image: DockerId) (hostdirectory:string) =
         if not (Docker.Image.exists connection image) then failwithf "Image %s does not exists! Please pull the image first." (string image )    
+        let hd = MountInfo.HostDir hostdirectory
         async {
             let! container = // volume  bind
-                let hostdirectory' = hostdirectory |> BioContainerIO.toUnixDirectorySeparator 
-                let target = sprintf "/data/%s" (hostdirectory'.ToLower().Replace(":",""))
+                
+                let hostdirectory' = MountInfo.getHostDir hd 
+                let target = MountInfo.getContainerPath hd  //sprintf "/data/%s" (hostdirectory'.ToLower().Replace(":",""))
                 let mount = Docker.Container.ContainerParams.InitMount(Type="bind",Source=hostdirectory',Target=target,ReadOnly=false)
                 let hc    = Docker.Container.ContainerParams.InitHostConfig(Mounts=[mount])
                 let param = Docker.Container.ContainerParams.InitCreateContainerParameters(User="root",HostConfig=hc,Image=string image,OpenStdin=true)
@@ -72,7 +97,7 @@ module BioContainer =
 
                 Docker.Container.startContainerWithAsync connection param container.ID
                 
-            return {Id=Guid.NewGuid();Connection=connection;ImageName=string image;ContainerId=container.ID}
+            return {Id=Guid.NewGuid();Connection=connection;ImageName=string image;ContainerId=container.ID;Mount=hd}
             } 
 
     /// Executes a command in the biocontainer context

From bbdcab1849cfa8c23016bf155fe3ce8519c12ebf Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Tue, 12 Feb 2019 17:30:21 +0100
Subject: [PATCH 17/74] Add biocontainers/blast docker API acces: - Add
 windows/unix path conversions and subpath matching to MounInto in
 BioContainer.fs - Add execReturnAsync (returns stdout of docker container)
 and execAsync (redirects stdout/stderr of container) to BioContainer.fs - Add
 Blast parameter wrapping and command generation for blast container

---
 src/BioFSharp.BioTools/BioContainer.fs        | 134 +++++-
 src/BioFSharp.BioTools/BioContainerIO.fs      |   3 +-
 .../BioFSharp.BioTools.fsproj                 |   1 +
 src/BioFSharp.BioTools/BioFSharp.BioTools.fsx | 383 ++++++++++++++++--
 src/BioFSharp.BioTools/Blast.fs               | 232 +++++++++++
 src/BioFSharp.BioTools/TargetP.fs             |   2 +-
 6 files changed, 703 insertions(+), 52 deletions(-)
 create mode 100644 src/BioFSharp.BioTools/Blast.fs

diff --git a/src/BioFSharp.BioTools/BioContainer.fs b/src/BioFSharp.BioTools/BioContainer.fs
index 96ee1cdf..e28a03a8 100644
--- a/src/BioFSharp.BioTools/BioContainer.fs
+++ b/src/BioFSharp.BioTools/BioContainer.fs
@@ -9,6 +9,7 @@ open Docker.DotNet.Models
 module BioContainer =
     
     open Docker
+    open System.IO
 
     //[<StructuredFormatDisplay("{AsString}")>]
     type MountInfo =        
@@ -20,16 +21,70 @@ module BioContainer =
             | NoMount              -> "NoMount"
             | HostDir _ -> sprintf "%s:%s" (MountInfo.getHostDir this) (MountInfo.getContainerPath this)      
          
-
+        ///get the full mounted unix path used in the container 
         static member getContainerPath (hd:MountInfo) =
             match hd with
-            | NoMount              -> failwithf "No mount directory set."
-            | HostDir hostdirectory -> sprintf "/data/%s" (hostdirectory.ToLower().Replace(":",""))
-
+            | NoMount               -> failwithf "No mount directory set."
+            | HostDir hostdirectory -> 
+                if hostdirectory.Contains(" ") then 
+                    failwithf "paths mounted to docker cannot contain spaces.\r\nThe path %s contains spaces." hostdirectory
+                else
+                    sprintf "/data/%s" ((Path.GetFullPath(hostdirectory).Replace(":","")) |> BioContainerIO.toUnixDirectorySeparator )
+
+        ///get the path of the windows host directory used to mount in the container
         static member getHostDir (hd:MountInfo) =
             match hd with
-            | NoMount              -> failwithf "No mount directory set."
-            | HostDir hostdirectory -> hostdirectory |> BioContainerIO.toUnixDirectorySeparator 
+            | NoMount               -> failwithf "No mount directory set."
+            | HostDir hostdirectory -> Path.GetFullPath (hostdirectory)
+
+        ///get the container full mounted unix path of a file in a subfolder of the mounted host directory
+        static member containerPathOf (m:MountInfo) (filePath:string) =
+            let winDir          = MountInfo.getHostDir m
+
+            let containerBase   = MountInfo.getContainerPath m
+
+            printfn "Input filePath: %s" filePath
+            //spaces not supported in unix paths
+            if filePath.Contains(" ") then
+                failwithf "paths mounted to docker cannot contain spaces.\r\nThe path %s contains spaces." filePath
+            else
+                //the given path is relative
+                if filePath.StartsWith(".") then
+                    printfn "Path is relative"
+                    let fullFilePath = 
+                        //get absolute combined path
+                        Path.Combine(containerBase,filePath)
+                        |> Path.GetFullPath
+                        |> BioContainerIO.toUnixDirectorySeparator
+
+                    //check that combined path does not go above base (eg base/../../)
+                    if (fullFilePath.StartsWith(containerBase)) then
+                        printfn "Relative Path is correct"
+                        fullFilePath |> BioContainerIO.toUnixDirectorySeparator
+                    else
+                        failwithf ("the relative path \r\n%s\r\n escapes the scope of the container base path \r\n%s\r\n. the combined path is:\r\n%s\r\n") filePath containerBase fullFilePath
+
+                else
+                    printfn "Path is absolute"
+                    //Path is not relative. Use Path functions to resolve ../ and check if absolute path is a subpath of the windows base path
+                    printfn "filePath: %s" filePath
+                    let fullFilePath = filePath |> Path.GetFullPath
+                    printfn "fullPath: %s" fullFilePath
+                    if fullFilePath.StartsWith(winDir) then
+                        printfn "Full file path is subpath"
+                        //if absolute windows path is correct, replace it with the containerbase
+                        fullFilePath.Replace(winDir,containerBase)
+                        |> fun x -> x.Replace(":","")
+                        |> BioContainerIO.toUnixDirectorySeparator
+                    else 
+                        failwithf "The given path \r\n%s\r\n is not a subpath of the mounted host directory \r\n%s\r\n. If you want to use relative paths start them with ./" fullFilePath winDir
+                        
+
+
+            
+
+
+            
 
 
     type BcContext = {
@@ -100,8 +155,8 @@ module BioContainer =
             return {Id=Guid.NewGuid();Connection=connection;ImageName=string image;ContainerId=container.ID;Mount=hd}
             } 
 
-    /// Executes a command in the biocontainer context
-    let execAsync (bc:BcContext) cmd =
+    /// Executes a command in the biocontainer context and returns the either the standard output of the container or the standard error of the container if stdout is empty
+    let execReturnAsync (bc:BcContext) cmd =
         async {
         
             let! execContainer =
@@ -128,19 +183,76 @@ module BioContainer =
 
 
             let stdOutputStream = new System.IO.MemoryStream()
+            let stdErrStream = new System.IO.MemoryStream()
             let streamTask =
-                stream.CopyOutputToAsync(null,stdOutputStream,null,CancellationToken.None)             
+                stream.CopyOutputToAsync(null,stdOutputStream,stdErrStream,CancellationToken.None)             
                 
             do! streamTask |> Async.AwaitTask
 
 
             let result =        
-                stdOutputStream.Position <- 0L
-                BioContainerIO.readFrom stdOutputStream
+                if stdOutputStream.Length < 1L then
+                    stdErrStream.Position <- 0L
+                    BioContainerIO.readFrom stdErrStream
+                else
+                    stdOutputStream.Position <- 0L
+                    BioContainerIO.readFrom stdOutputStream
                     
+            if stdErrStream.Length > 0L then
+                stdErrStream.Position <- 0L
+                System.Console.Error.Write(BioContainerIO.readFrom stdErrStream)
+
             return result
     
         } 
+  
+    ///Executes a command in the biocontainer context. Passes stdout and stderr of the container to stoud/stderr.
+    let execAsync (bc:BcContext) cmd =
+        async {
+        
+            let! execContainer =
+                let param = 
+                    Docker.Container.ContainerParams.InitContainerExecCreateParameters(                                        
+                        AttachStderr=true,
+                        AttachStdout=true,                
+                        AttachStdin=false,
+                        Cmd=cmd,
+                        Detach=false                    
+                        )
+
+                Docker.Container.execCreateContainerAsync bc.Connection param (bc.ContainerId)
+
+            let! stream =
+                let param = 
+                    Docker.Container.ContainerParams.InitContainerExecStartParameters(
+                        AttachStderr=true,
+                        AttachStdout=true,                
+                        AttachStdin=false,                   
+                        Cmd=cmd
+                        )                
+                Docker.Container.startContainerWithExecConfigAsync bc.Connection param execContainer.ID
+
+
+            let stdOutputStream = new System.IO.MemoryStream()
+            let stdErrStream = new System.IO.MemoryStream()
+            let streamTask =
+                stream.CopyOutputToAsync(null,stdOutputStream,stdErrStream,CancellationToken.None)             
+                
+            do! streamTask |> Async.AwaitTask
+
+
+
+            if stdErrStream.Length > 0L then
+                stdErrStream.Position <- 0L
+                System.Console.Error.Write(BioContainerIO.readFrom stdErrStream)
+
+            if stdOutputStream.Length > 0L then
+                stdOutputStream.Position <- 0L
+                System.Console.Write(BioContainerIO.readFrom stdOutputStream)
+                    
+            return ()
+    
+        } 
         
 
     /// Disposes the biocontainer context (stops and removes the underlying container)
diff --git a/src/BioFSharp.BioTools/BioContainerIO.fs b/src/BioFSharp.BioTools/BioContainerIO.fs
index e50f9d5d..773edec1 100644
--- a/src/BioFSharp.BioTools/BioContainerIO.fs
+++ b/src/BioFSharp.BioTools/BioContainerIO.fs
@@ -4,6 +4,7 @@ open System
 open System.Threading
 open Docker.DotNet
 open Docker.DotNet.Models
+open System.IO
 
 /// BioContainer helper
 module BioContainerIO =
@@ -17,7 +18,6 @@ module BioContainerIO =
         filename.Replace("\\", dirSep)
             .TrimEnd(Path.DirectorySeparatorChar)
 
-
     let directoryName (filename:string) = 
         let dirSep = Path.DirectorySeparatorChar
         let tmp    = filename.Split([|dirSep;'/'|])
@@ -74,3 +74,4 @@ module BioContainerIO =
         tarOutputStream.Close()
         outStream.Position <- 0L
         outStream
+
diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
index c28239d6..14b03645 100644
--- a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
@@ -19,6 +19,7 @@
     <Compile Include="Docker.fs" />
     <Compile Include="BioContainerIO.fs" />
     <Compile Include="BioContainer.fs" />
+    <Compile Include="Blast.fs" />
     <Compile Include="TargetP.fs" />
     <None Include="BioFSharp.BioTools.fsx" />
   </ItemGroup>
diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
index e20f65d7..fcc2c308 100644
--- a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
@@ -50,8 +50,6 @@ BioContainer.disposeAsync bcContextUbuntu
 |> Async.Start
 
 
-
-
 let bcContext =
     BioContainer.initBcContextLocalDefaultAsync TargetP.ImageTagetP
     |> Async.RunSynchronously
@@ -229,43 +227,6 @@ res |> Seq.head |> fun tp -> tp.Mtp
 
 
 
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
 ////let tmp =
 ////    BioContainer.runCmdAsync client (Docker.DockerId.ImageName "ubuntu") ["echo"; "hello world"]
 ////    |> Async.RunSynchronously
@@ -361,3 +322,347 @@ res |> Seq.head |> fun tp -> tp.Mtp
 
 ////System.Text.Encoding.UTF8.GetString(tmp,0,1024)
 
+// Include CsbScaffold
+//#load "../../.env/CsbScaffold.fsx"
+//#r @"C:\Users\Kevin\source\repos\CSBiology\BioFSharp\bin\BioFSharp.BioTools\net47\BioFSharp.BioTools.dll"
+
+//open BioFSharp.BioTools
+
+//open BioFSharp.IO
+//open BioFSharp.IO.BlastNCBI
+//open BioFSharp.IO.BlastNCBI.Parameters
+
+//let typeOfDatabase = Parameters.MakeDbParams.DbType Parameters.Protein
+
+
+//BlastWrapper(@"C:\Users\Kevin\source\repos\CSBiology\BioFSharp\lib\ncbi-blast\bin").makeblastdb @"C:\Users\Kevin\Source\Repos\CsbScaffold\Docker\data\Chlamy_Cp.fastA"  ([typeOfDatabase;] |> seq<Parameters.MakeDbParams>)
+
+//let outputFormat= 
+    
+//    [   
+//        OutputCustom.Query_SeqId; 
+//        OutputCustom.Subject_SeqId;
+//        OutputCustom.Query_Length;
+//        OutputCustom.Subject_Length;
+//        OutputCustom.AlignmentLength;
+//        OutputCustom.MismatchCount;
+//        OutputCustom.IdentityCount;
+//        OutputCustom.PositiveScoringMatchCount;
+//        OutputCustom.Evalue;
+//        OutputCustom.Bitscore;
+//    ] 
+//    |> List.toSeq
+
+//let outputType = OutputType.TabularWithComments
+
+//let customOutputFormat = OutputTypeCustom(outputType , outputFormat)
+
+
+
+//BlastNCBI.BlastWrapper(@"C:\Users\Kevin\source\repos\CSBiology\BioFSharp\lib\ncbi-blast\bin")
+//    .blastP 
+//        @"C:\Users\Kevin\Source\Repos\CsbScaffold\Docker\data\Chlamy_Cp.fastA" 
+//        @"C:\Users\Kevin\Source\Repos\CsbScaffold\Docker\data\testQuery.fastA"
+//        @"C:\Users\Kevin\Source\Repos\CsbScaffold\Docker\data/Output.txt"
+//        ([customOutputFormat;] |> seq<BlastParams>)
+
+
+
+open FSharpAux
+open FSharpAux.IO
+open FSharpAux.IO.SchemaReader.Attribute
+open System.IO
+open BioFSharp.BioTools.BioContainer
+open BioFSharp.BioTools.BioContainerIO
+
+type DbType =
+    | Protein 
+    | Nucleotide
+
+    static member make = function
+        | Protein       -> "prot"
+        | Nucleotide    -> "nucl"
+
+
+type MakeDbParams =
+    | Input  of string
+    | Output of string
+    | DbType of DbType
+    | MaskData of string
+    | ParseSeqIds    
+
+    static member makeCmdWith (m: MountInfo) = function
+        | Input  (path)     -> ["-in"  ;(MountInfo.containerPathOf m path)]
+        | Output (path)     -> ["-out" ;(MountInfo.containerPathOf m path)]
+        | DbType (dbt)      -> ["-dbtype"; (DbType.make dbt)]
+        | MaskData (path)   -> ["-mask_data"; (sprintf "%s.asnb") (MountInfo.containerPathOf m path)]
+        | ParseSeqIds       -> ["-parse_seqids"] 
+
+
+type OutputType = 
+    | Pairwise                        
+    | Query_anchored                  
+    | Query_anchored_NoIdentities     
+    | Query_anchored_Flat             
+    | Query_anchored_Flat_NoIdentities
+    | XML                             
+    | Tabular                         
+    | TabularWithComments             
+    | TextASN1                        
+    | BinaryASN1                      
+    | CSV                             
+    | BLAST_ArchiveFormat             
+    | JSON_Seqalign                   
+    | JSON_Blast                      
+    | XML2_Blast                      
+
+        static member make = function 
+            | Pairwise                          ->  0
+            | Query_anchored                    ->  1
+            | Query_anchored_NoIdentities       ->  2
+            | Query_anchored_Flat               ->  3
+            | Query_anchored_Flat_NoIdentities  ->  4
+            | XML                               ->  5
+            | Tabular                           ->  6
+            | TabularWithComments               ->  7
+            | TextASN1                          ->  8
+            | BinaryASN1                        ->  9
+            | CSV                               -> 10
+            | BLAST_ArchiveFormat               -> 11
+            | JSON_Seqalign                     -> 12
+            | JSON_Blast                        -> 13
+            | XML2_Blast                        -> 14
+
+//When not provided, the default value is:
+//'qseqid sseqid pident length mismatch gapopen qstart qend sstart send
+//evalue bitscore', which is equivalent to the keyword 'std'
+type OutputCustom = 
+    | Query_SeqId               
+    | Query_GI                  
+    | Query_Accesion            
+    | Query_Accesion_Version    
+    | Query_Length              
+    | Subject_SeqId             
+    | Subject_All_SeqIds        
+    | Subject_GI                
+    | Subject_All_GIs           
+    | Subject_Accession         
+    | Subject_Accession_Version 
+    | Subject_All_Accession     
+    | Subject_Length            
+    | Query_StartOfAlignment    
+    | Query_EndOfAlignment      
+    | Subject_StartOfAlignment  
+    | Subject_EndOfAlignment    
+    | Query_AlignedPartOf       
+    | Subject_AlignedPartOf     
+    | Evalue                    
+    | Bitscore                  
+    | RawScore                  
+    | AlignmentLength           
+    | Identity                  
+    | IdentityCount             
+    | MismatchCount             
+    | PositiveScoringMatchCount 
+    | GapOpeningCount           
+    | GapCount                  
+    | PositiveScoringMatch      
+    //means Query and subject frames separated by a '/'
+    | Frames                   
+    | Query_Frames             
+    | Subject_Frames           
+    //means Blast traceback operations (BTOP)
+    | BTOP                      
+    | Subject_TaxonomyIDs       
+    | Subject_Scientific_Names  
+    | Subject_Common_Names      
+    | Subject_Blast_Names       
+    | Subject_Super_Kingdoms    
+    | Subject_Title             
+    | Subject_All_Titles        
+    | Subject_Strand            
+    | Query_CoveragePerSubject  
+    | Query_CoveragePerHSP    
+
+    static member make = function
+        | Query_SeqId               -> "qseqid"
+        | Query_GI                  -> "qgi"
+        | Query_Accesion            -> "qacc"
+        | Query_Accesion_Version    -> "qaccver"
+        | Query_Length              -> "qlen"
+        | Subject_SeqId             -> "sseqid"
+        | Subject_All_SeqIds        -> "sallseqid"
+        | Subject_GI                -> "sgi"
+        | Subject_All_GIs           -> "sallgi"
+        | Subject_Accession         -> "sacc"
+        | Subject_Accession_Version -> "saccver"
+        | Subject_All_Accession     -> "sallacc"
+        | Subject_Length            -> "slen"
+        | Query_StartOfAlignment    -> "qstart"
+        | Query_EndOfAlignment      -> "qend"
+        | Subject_StartOfAlignment  -> "sstart"
+        | Subject_EndOfAlignment    -> "send"
+        | Query_AlignedPartOf       -> "qseq"
+        | Subject_AlignedPartOf     -> "sseq" 
+        | Evalue                    -> "evalue"
+        | Bitscore                  -> "bitscore"
+        | RawScore                  -> "score"
+        | AlignmentLength           -> "length"
+        | Identity                  -> "pident" 
+        | IdentityCount             -> "nident"
+        | MismatchCount             -> "mismatch"
+        | PositiveScoringMatchCount -> "positive"
+        | GapOpeningCount           -> "gapopen"
+        | GapCount                  -> "gaps"
+        | PositiveScoringMatch      -> "ppos"
+        //means Query and subject frames separated by a '/'
+        | Frames                    -> "frames" 
+        | Query_Frames              -> "qframe"
+        | Subject_Frames            -> "sframe"
+        //means Blast traceback operations (BTOP)
+        | BTOP                      -> "btop" 
+        | Subject_TaxonomyIDs       -> "staxids" 
+        | Subject_Scientific_Names  -> "sscinames"
+        | Subject_Common_Names      -> "scomnames"
+        | Subject_Blast_Names       -> "sblastnames"
+        | Subject_Super_Kingdoms    -> "sskingdoms"
+        | Subject_Title             -> "stitle"
+        | Subject_All_Titles        -> "salltitles"
+        | Subject_Strand            -> "sstrand"
+        | Query_CoveragePerSubject  -> "qcovs"
+        | Query_CoveragePerHSP      -> "qcovhsp"
+
+
+type BlastParams =
+    | SearchDB of string
+    | Query    of string
+    | Output   of string
+    | OutputType of OutputType
+    | OutputTypeCustom of OutputType * seq<OutputCustom>
+    | Num_threads of int
+    | Max_Hits of int
+
+    static member makeCmdWith (m: MountInfo) = function
+        | SearchDB  (path)      -> ["-db"    ; (MountInfo.containerPathOf m path)]
+        | Query     (path)      -> ["-query" ; (MountInfo.containerPathOf m path)]
+        | Output    (path)      -> ["-out"   ; (MountInfo.containerPathOf m path)]
+        | OutputType(format)    -> ["-outfmt"; string (format |> OutputType.make)]
+        | OutputTypeCustom(t,p) ->  let tmp = 
+                                        p 
+                                        |> Seq.map OutputCustom.make 
+                                        |> String.concat " "
+                                    match t with
+                                    | OutputType.Tabular             -> ["-outfmt"; sprintf "%s %s" (string (t |> OutputType.make)) tmp]
+                                    | OutputType.TabularWithComments -> ["-outfmt"; sprintf "%s %s" (string (t |> OutputType.make)) tmp]
+                                    | OutputType.CSV                 -> ["-outfmt"; sprintf "%s %s" (string (t |> OutputType.make)) tmp]
+                                    | _ -> failwithf "Output format %A does not support custom columns." t                                
+        | Num_threads(i)        -> ["-num_threads"; string i]
+        | Max_Hits (i)          -> ["-max_target_seqs"; string i]
+
+
+let isSubPathOf (sub:string) (source:string) =
+    let sub', source' = toUnixDirectorySeparator sub, toUnixDirectorySeparator source
+    sub'.StartsWith ("./") <> sub'.StartsWith(source')
+
+let client = Docker.connect "npipe://./pipe/docker_engine"
+
+let ImageBlast = Docker.DockerId.ImageId "blast"
+
+let blastContext = 
+    BioContainer.initBcContextWithMountAsync client ImageBlast @"C:\Users\Kevin\source\repos\CsbScaffold\Docker\data"
+    |> Async.RunSynchronously
+
+Path.GetFullPath(@"C:\Users\Kevin\Source\Repos\CsbScaffold\Docker\data")
+
+let runMakeBlastDBAsync (bcContext:BioContainer.BcContext) (opt:MakeDbParams list) = 
+
+    let tp = "makeblastdb"::((opt |> List.map (MakeDbParams.makeCmdWith bcContext.Mount) |> List.concat))
+    printfn "%A" tp
+    async {
+            let! res = BioContainer.execAsync bcContext tp           
+            return res
+ 
+    }
+
+let runBlastPAsync (bcContext:BioContainer.BcContext) (opt:BlastParams list) = 
+    let tp = "blastp"::((opt |> List.map (BlastParams.makeCmdWith bcContext.Mount) |> List.concat))
+    printfn "%A" tp
+    async {
+            let! res = BioContainer.execAsync bcContext tp           
+            return res
+ 
+    }
+
+let runBlastNAsync (bcContext:BioContainer.BcContext) (opt:BlastParams list) = 
+
+    let tp = "blastn"::((opt |> List.map (BlastParams.makeCmdWith bcContext.Mount) |> List.concat))
+    printfn "%A" tp
+    async {
+            let! res = BioContainer.execAsync bcContext tp           
+            return res
+ 
+    }
+
+
+
+let paramz =
+    [
+        MakeDbParams.DbType Protein
+        MakeDbParams.Input @"C:\Users\Kevin\source\repos\CsbScaffold\Docker\data\Chlamy_Cp.fastA"
+        MakeDbParams.Output@"C:\Users\Kevin\source\repos\CsbScaffold\Docker\data\Chlamy_Cp.fastA"
+    ]
+
+let outputFormat= 
+    
+    [   
+        OutputCustom.Query_SeqId; 
+        OutputCustom.Subject_SeqId;
+        OutputCustom.Query_Length;
+        OutputCustom.Subject_Length;
+        OutputCustom.AlignmentLength;
+        OutputCustom.MismatchCount;
+        OutputCustom.IdentityCount;
+        OutputCustom.PositiveScoringMatchCount;
+        OutputCustom.Evalue;
+        OutputCustom.Bitscore;
+    ] 
+
+let outputType = OutputType.TabularWithComments
+
+let customOutputFormat = OutputTypeCustom(outputType , outputFormat)
+
+let blastPParamz = [
+    BlastParams.SearchDB @"C:\Users\Kevin\source\repos\CsbScaffold\Docker\data\Chlamy_Cp.fastA"
+    BlastParams.Query @"C:\Users\Kevin\source\repos\CsbScaffold\Docker\data\testQuery.fastA"
+    BlastParams.Output @"C:\Users\Kevin\source\repos\CsbScaffold\Docker\data\Output.txt"
+    OutputTypeCustom
+        (
+             OutputType.TabularWithComments,
+             [   
+                OutputCustom.Query_SeqId; 
+                OutputCustom.Subject_SeqId;
+                OutputCustom.Query_Length;
+                OutputCustom.Subject_Length;
+                OutputCustom.AlignmentLength;
+                OutputCustom.MismatchCount;
+                OutputCustom.IdentityCount;
+                OutputCustom.PositiveScoringMatchCount;
+                OutputCustom.Evalue;
+                OutputCustom.Bitscore;
+             ] 
+        )
+]
+
+MountInfo.getContainerPath blastContext.Mount
+
+runBlastPAsync blastContext blastPParamz
+|> Async.RunSynchronously
+
+runMakeBlastDBAsync blastContext paramz
+|> Async.RunSynchronously
+
+BioContainer.execAsync blastContext ["makeblastdb"; "-dbtype"; "prot" ;"-in"; "/data/C/Users/Kevin/Source/Repos/CsbScaffold/Docker/data/Chlamy_Cp.fastA"; "-out"; "/data/C/Users/Kevin/Source/Repos/CsbScaffold/Docker/data/Chlamy_Cp.fastA"]
+|> Async.RunSynchronously
+
+BioContainer.disposeAsync blastContext
+|> Async.RunSynchronously
\ No newline at end of file
diff --git a/src/BioFSharp.BioTools/Blast.fs b/src/BioFSharp.BioTools/Blast.fs
new file mode 100644
index 00000000..056ab427
--- /dev/null
+++ b/src/BioFSharp.BioTools/Blast.fs
@@ -0,0 +1,232 @@
+namespace BioFSharp.BioTools
+
+module Blast =
+
+    open FSharpAux
+    open FSharpAux.IO
+    open FSharpAux.IO.SchemaReader.Attribute
+    open BioContainer
+    open BioContainerIO
+     
+    type DbType =
+        | Protein 
+        | Nucleotide
+
+        static member make = function
+            | Protein       -> "prot"
+            | Nucleotide    -> "nucl"
+
+
+    type MakeDbParams =
+        | Input  of string
+        | Output of string
+        | DbType of DbType
+        | MaskData of string
+        | ParseSeqIds    
+
+        static member makeCmdWith (m: MountInfo) = function
+            | Input  (path)     -> ["-in"  ;(MountInfo.containerPathOf m path)]
+            | Output (path)     -> ["-out" ;(MountInfo.containerPathOf m path)]
+            | DbType (dbt)      -> ["-dbtype"; (DbType.make dbt)]
+            | MaskData (path)   -> ["-mask_data"; (sprintf "%s.asnb") (MountInfo.containerPathOf m path)]
+            | ParseSeqIds       -> ["-parse_seqids"] 
+
+
+    type OutputType = 
+        | Pairwise                        
+        | Query_anchored                  
+        | Query_anchored_NoIdentities     
+        | Query_anchored_Flat             
+        | Query_anchored_Flat_NoIdentities
+        | XML                             
+        | Tabular                         
+        | TabularWithComments             
+        | TextASN1                        
+        | BinaryASN1                      
+        | CSV                             
+        | BLAST_ArchiveFormat             
+        | JSON_Seqalign                   
+        | JSON_Blast                      
+        | XML2_Blast                      
+
+            static member make = function 
+                | Pairwise                          ->  0
+                | Query_anchored                    ->  1
+                | Query_anchored_NoIdentities       ->  2
+                | Query_anchored_Flat               ->  3
+                | Query_anchored_Flat_NoIdentities  ->  4
+                | XML                               ->  5
+                | Tabular                           ->  6
+                | TabularWithComments               ->  7
+                | TextASN1                          ->  8
+                | BinaryASN1                        ->  9
+                | CSV                               -> 10
+                | BLAST_ArchiveFormat               -> 11
+                | JSON_Seqalign                     -> 12
+                | JSON_Blast                        -> 13
+                | XML2_Blast                        -> 14
+
+    //When not provided, the default value is:
+    //'qseqid sseqid pident length mismatch gapopen qstart qend sstart send
+    //evalue bitscore', which is equivalent to the keyword 'std'
+    type OutputCustom = 
+        | Query_SeqId               
+        | Query_GI                  
+        | Query_Accesion            
+        | Query_Accesion_Version    
+        | Query_Length              
+        | Subject_SeqId             
+        | Subject_All_SeqIds        
+        | Subject_GI                
+        | Subject_All_GIs           
+        | Subject_Accession         
+        | Subject_Accession_Version 
+        | Subject_All_Accession     
+        | Subject_Length            
+        | Query_StartOfAlignment    
+        | Query_EndOfAlignment      
+        | Subject_StartOfAlignment  
+        | Subject_EndOfAlignment    
+        | Query_AlignedPartOf       
+        | Subject_AlignedPartOf     
+        | Evalue                    
+        | Bitscore                  
+        | RawScore                  
+        | AlignmentLength           
+        | Identity                  
+        | IdentityCount             
+        | MismatchCount             
+        | PositiveScoringMatchCount 
+        | GapOpeningCount           
+        | GapCount                  
+        | PositiveScoringMatch      
+        //means Query and subject frames separated by a '/'
+        | Frames                   
+        | Query_Frames             
+        | Subject_Frames           
+        //means Blast traceback operations (BTOP)
+        | BTOP                      
+        | Subject_TaxonomyIDs       
+        | Subject_Scientific_Names  
+        | Subject_Common_Names      
+        | Subject_Blast_Names       
+        | Subject_Super_Kingdoms    
+        | Subject_Title             
+        | Subject_All_Titles        
+        | Subject_Strand            
+        | Query_CoveragePerSubject  
+        | Query_CoveragePerHSP    
+
+        static member make = function
+            | Query_SeqId               -> "qseqid"
+            | Query_GI                  -> "qgi"
+            | Query_Accesion            -> "qacc"
+            | Query_Accesion_Version    -> "qaccver"
+            | Query_Length              -> "qlen"
+            | Subject_SeqId             -> "sseqid"
+            | Subject_All_SeqIds        -> "sallseqid"
+            | Subject_GI                -> "sgi"
+            | Subject_All_GIs           -> "sallgi"
+            | Subject_Accession         -> "sacc"
+            | Subject_Accession_Version -> "saccver"
+            | Subject_All_Accession     -> "sallacc"
+            | Subject_Length            -> "slen"
+            | Query_StartOfAlignment    -> "qstart"
+            | Query_EndOfAlignment      -> "qend"
+            | Subject_StartOfAlignment  -> "sstart"
+            | Subject_EndOfAlignment    -> "send"
+            | Query_AlignedPartOf       -> "qseq"
+            | Subject_AlignedPartOf     -> "sseq" 
+            | Evalue                    -> "evalue"
+            | Bitscore                  -> "bitscore"
+            | RawScore                  -> "score"
+            | AlignmentLength           -> "length"
+            | Identity                  -> "pident" 
+            | IdentityCount             -> "nident"
+            | MismatchCount             -> "mismatch"
+            | PositiveScoringMatchCount -> "positive"
+            | GapOpeningCount           -> "gapopen"
+            | GapCount                  -> "gaps"
+            | PositiveScoringMatch      -> "ppos"
+            //means Query and subject frames separated by a '/'
+            | Frames                    -> "frames" 
+            | Query_Frames              -> "qframe"
+            | Subject_Frames            -> "sframe"
+            //means Blast traceback operations (BTOP)
+            | BTOP                      -> "btop" 
+            | Subject_TaxonomyIDs       -> "staxids" 
+            | Subject_Scientific_Names  -> "sscinames"
+            | Subject_Common_Names      -> "scomnames"
+            | Subject_Blast_Names       -> "sblastnames"
+            | Subject_Super_Kingdoms    -> "sskingdoms"
+            | Subject_Title             -> "stitle"
+            | Subject_All_Titles        -> "salltitles"
+            | Subject_Strand            -> "sstrand"
+            | Query_CoveragePerSubject  -> "qcovs"
+            | Query_CoveragePerHSP      -> "qcovhsp"
+
+
+    type BlastParams =
+        | SearchDB of string
+        | Query    of string
+        | Output   of string
+        | OutputType of OutputType
+        | OutputTypeCustom of OutputType * seq<OutputCustom>
+        | Num_threads of int
+        | Max_Hits of int
+
+        static member makeCmdWith (m: MountInfo) = function
+            | SearchDB  (path)      -> ["-db"    ; (MountInfo.containerPathOf m path)]
+            | Query     (path)      -> ["-query" ; (MountInfo.containerPathOf m path)]
+            | Output    (path)      -> ["-out"   ; (MountInfo.containerPathOf m path)]
+            | OutputType(format)    -> ["-outfmt"; string (format |> OutputType.make)]
+            | OutputTypeCustom(t,p) ->  let tmp = 
+                                            p 
+                                            |> Seq.map OutputCustom.make 
+                                            |> String.concat " "
+                                        match t with
+                                        | OutputType.Tabular             -> ["-outfmt"; sprintf "%s %s" (string (t |> OutputType.make)) tmp]
+                                        | OutputType.TabularWithComments -> ["-outfmt"; sprintf "%s %s" (string (t |> OutputType.make)) tmp]
+                                        | OutputType.CSV                 -> ["-outfmt"; sprintf "%s %s" (string (t |> OutputType.make)) tmp]
+                                        | _ -> failwithf "Output format %A does not support custom columns." t                                
+            | Num_threads(i)        -> ["-num_threads"; string i]
+            | Max_Hits (i)          -> ["-max_target_seqs"; string i]
+
+
+    let runMakeBlastDBAsync (bcContext:BioContainer.BcContext) (opt:MakeDbParams list) = 
+
+        let tp = "makeblastdb"::((opt |> List.map (MakeDbParams.makeCmdWith bcContext.Mount) |> List.concat))
+        printfn "%A" tp
+        async {
+                let! res = BioContainer.execAsync bcContext tp           
+                return res
+        }
+
+    let runMakeBlastDB (bcContext:BioContainer.BcContext) (opt:MakeDbParams list) =
+        runMakeBlastDBAsync bcContext opt
+        |> Async.RunSynchronously
+
+    let runBlastPAsync (bcContext:BioContainer.BcContext) (opt:BlastParams list) = 
+        let tp = "blastp"::((opt |> List.map (BlastParams.makeCmdWith bcContext.Mount) |> List.concat))
+        printfn "%A" tp
+        async {
+                let! res = BioContainer.execAsync bcContext tp           
+                return res
+        }
+
+    let runBlastP (bcContext:BioContainer.BcContext) (opt:BlastParams list) = 
+        runBlastPAsync bcContext opt
+        |> Async.RunSynchronously
+
+    let runBlastNAsync (bcContext:BioContainer.BcContext) (opt:BlastParams list) = 
+        let tp = "blastn"::((opt |> List.map (BlastParams.makeCmdWith bcContext.Mount) |> List.concat))
+        printfn "%A" tp
+        async {
+                let! res = BioContainer.execAsync bcContext tp           
+                return res
+ 
+        }
+
+    let runBlastN (bcContext:BioContainer.BcContext) (opt:BlastParams list) =
+        runBlastNAsync bcContext opt
+        |> Async.RunSynchronously
\ No newline at end of file
diff --git a/src/BioFSharp.BioTools/TargetP.fs b/src/BioFSharp.BioTools/TargetP.fs
index 90e6e253..9b1972ba 100644
--- a/src/BioFSharp.BioTools/TargetP.fs
+++ b/src/BioFSharp.BioTools/TargetP.fs
@@ -83,7 +83,7 @@ module TargetP =
             do!
                 BioContainer.putStreamAsync bcContext fsaStream tmpFile
             let! targepResult =
-                BioContainer.execAsync bcContext (tp@[tmpFile])
+                BioContainer.execReturnAsync bcContext (tp@[tmpFile])
             //do!
             //    BioContainer.disposeAsync bcContext
  

From 1d4570ab2c9f39a46859ed8072cd217cf5a72055 Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Tue, 12 Feb 2019 17:32:56 +0100
Subject: [PATCH 18/74] Add useful prints to blast execution functions in blast
 docker

---
 src/BioFSharp.BioTools/Blast.fs | 25 +++++++++++++++++++------
 1 file changed, 19 insertions(+), 6 deletions(-)

diff --git a/src/BioFSharp.BioTools/Blast.fs b/src/BioFSharp.BioTools/Blast.fs
index 056ab427..1cd46b23 100644
--- a/src/BioFSharp.BioTools/Blast.fs
+++ b/src/BioFSharp.BioTools/Blast.fs
@@ -195,20 +195,29 @@ module Blast =
 
     let runMakeBlastDBAsync (bcContext:BioContainer.BcContext) (opt:MakeDbParams list) = 
 
-        let tp = "makeblastdb"::((opt |> List.map (MakeDbParams.makeCmdWith bcContext.Mount) |> List.concat))
-        printfn "%A" tp
+        let cmds = (opt |> List.map (MakeDbParams.makeCmdWith bcContext.Mount))
+        let tp = "makeblastdb"::(cmds |> List.concat)
+
+        printfn "Starting process makeblastdb\r\nparameters:"
+        cmds |> List.iter (fun op -> printfn "\t%s" (String.concat " " op))
+
         async {
                 let! res = BioContainer.execAsync bcContext tp           
                 return res
         }
 
     let runMakeBlastDB (bcContext:BioContainer.BcContext) (opt:MakeDbParams list) =
+
         runMakeBlastDBAsync bcContext opt
         |> Async.RunSynchronously
 
     let runBlastPAsync (bcContext:BioContainer.BcContext) (opt:BlastParams list) = 
-        let tp = "blastp"::((opt |> List.map (BlastParams.makeCmdWith bcContext.Mount) |> List.concat))
-        printfn "%A" tp
+        let cmds = (opt |> List.map (BlastParams.makeCmdWith bcContext.Mount))
+        let tp = "blastp"::(cmds |> List.concat)
+
+        printfn "Starting process blastp\r\nparameters:"
+        cmds |> List.iter (fun op -> printfn "\t%s" (String.concat " " op))
+
         async {
                 let! res = BioContainer.execAsync bcContext tp           
                 return res
@@ -219,8 +228,12 @@ module Blast =
         |> Async.RunSynchronously
 
     let runBlastNAsync (bcContext:BioContainer.BcContext) (opt:BlastParams list) = 
-        let tp = "blastn"::((opt |> List.map (BlastParams.makeCmdWith bcContext.Mount) |> List.concat))
-        printfn "%A" tp
+        let cmds = (opt |> List.map (BlastParams.makeCmdWith bcContext.Mount))
+        let tp = "blastn"::(cmds |> List.concat)
+
+        printfn "Starting process blastn\r\nparameters:"
+        cmds |> List.iter (fun op -> printfn "\t%s" (String.concat " " op))
+
         async {
                 let! res = BioContainer.execAsync bcContext tp           
                 return res

From 69e36cc54137ad3ebb1899311cf096de07dc1743 Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Tue, 12 Feb 2019 17:38:40 +0100
Subject: [PATCH 19/74] Remove print debugging artifacts

---
 src/BioFSharp.BioTools/BioContainer.fs        |   9 +-
 src/BioFSharp.BioTools/BioFSharp.BioTools.fsx | 233 +-----------------
 2 files changed, 5 insertions(+), 237 deletions(-)

diff --git a/src/BioFSharp.BioTools/BioContainer.fs b/src/BioFSharp.BioTools/BioContainer.fs
index e28a03a8..78ad1c0f 100644
--- a/src/BioFSharp.BioTools/BioContainer.fs
+++ b/src/BioFSharp.BioTools/BioContainer.fs
@@ -40,17 +40,14 @@ module BioContainer =
         ///get the container full mounted unix path of a file in a subfolder of the mounted host directory
         static member containerPathOf (m:MountInfo) (filePath:string) =
             let winDir          = MountInfo.getHostDir m
-
             let containerBase   = MountInfo.getContainerPath m
 
-            printfn "Input filePath: %s" filePath
             //spaces not supported in unix paths
             if filePath.Contains(" ") then
                 failwithf "paths mounted to docker cannot contain spaces.\r\nThe path %s contains spaces." filePath
             else
                 //the given path is relative
                 if filePath.StartsWith(".") then
-                    printfn "Path is relative"
                     let fullFilePath = 
                         //get absolute combined path
                         Path.Combine(containerBase,filePath)
@@ -59,19 +56,15 @@ module BioContainer =
 
                     //check that combined path does not go above base (eg base/../../)
                     if (fullFilePath.StartsWith(containerBase)) then
-                        printfn "Relative Path is correct"
                         fullFilePath |> BioContainerIO.toUnixDirectorySeparator
                     else
                         failwithf ("the relative path \r\n%s\r\n escapes the scope of the container base path \r\n%s\r\n. the combined path is:\r\n%s\r\n") filePath containerBase fullFilePath
 
                 else
-                    printfn "Path is absolute"
                     //Path is not relative. Use Path functions to resolve ../ and check if absolute path is a subpath of the windows base path
-                    printfn "filePath: %s" filePath
+                    // TO-DO: make subpath matchin non-case-sensitive because that works on the windows side
                     let fullFilePath = filePath |> Path.GetFullPath
-                    printfn "fullPath: %s" fullFilePath
                     if fullFilePath.StartsWith(winDir) then
-                        printfn "Full file path is subpath"
                         //if absolute windows path is correct, replace it with the containerbase
                         fullFilePath.Replace(winDir,containerBase)
                         |> fun x -> x.Replace(":","")
diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
index fcc2c308..f4492781 100644
--- a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
@@ -13,6 +13,7 @@
 #load "BioContainerIO.fs"
 #load "BioContainer.fs"
 #load "TargetP.fs"
+#load "Blast.fs"
 
 open System.Threading
 open System.Threading
@@ -374,195 +375,7 @@ open FSharpAux.IO.SchemaReader.Attribute
 open System.IO
 open BioFSharp.BioTools.BioContainer
 open BioFSharp.BioTools.BioContainerIO
-
-type DbType =
-    | Protein 
-    | Nucleotide
-
-    static member make = function
-        | Protein       -> "prot"
-        | Nucleotide    -> "nucl"
-
-
-type MakeDbParams =
-    | Input  of string
-    | Output of string
-    | DbType of DbType
-    | MaskData of string
-    | ParseSeqIds    
-
-    static member makeCmdWith (m: MountInfo) = function
-        | Input  (path)     -> ["-in"  ;(MountInfo.containerPathOf m path)]
-        | Output (path)     -> ["-out" ;(MountInfo.containerPathOf m path)]
-        | DbType (dbt)      -> ["-dbtype"; (DbType.make dbt)]
-        | MaskData (path)   -> ["-mask_data"; (sprintf "%s.asnb") (MountInfo.containerPathOf m path)]
-        | ParseSeqIds       -> ["-parse_seqids"] 
-
-
-type OutputType = 
-    | Pairwise                        
-    | Query_anchored                  
-    | Query_anchored_NoIdentities     
-    | Query_anchored_Flat             
-    | Query_anchored_Flat_NoIdentities
-    | XML                             
-    | Tabular                         
-    | TabularWithComments             
-    | TextASN1                        
-    | BinaryASN1                      
-    | CSV                             
-    | BLAST_ArchiveFormat             
-    | JSON_Seqalign                   
-    | JSON_Blast                      
-    | XML2_Blast                      
-
-        static member make = function 
-            | Pairwise                          ->  0
-            | Query_anchored                    ->  1
-            | Query_anchored_NoIdentities       ->  2
-            | Query_anchored_Flat               ->  3
-            | Query_anchored_Flat_NoIdentities  ->  4
-            | XML                               ->  5
-            | Tabular                           ->  6
-            | TabularWithComments               ->  7
-            | TextASN1                          ->  8
-            | BinaryASN1                        ->  9
-            | CSV                               -> 10
-            | BLAST_ArchiveFormat               -> 11
-            | JSON_Seqalign                     -> 12
-            | JSON_Blast                        -> 13
-            | XML2_Blast                        -> 14
-
-//When not provided, the default value is:
-//'qseqid sseqid pident length mismatch gapopen qstart qend sstart send
-//evalue bitscore', which is equivalent to the keyword 'std'
-type OutputCustom = 
-    | Query_SeqId               
-    | Query_GI                  
-    | Query_Accesion            
-    | Query_Accesion_Version    
-    | Query_Length              
-    | Subject_SeqId             
-    | Subject_All_SeqIds        
-    | Subject_GI                
-    | Subject_All_GIs           
-    | Subject_Accession         
-    | Subject_Accession_Version 
-    | Subject_All_Accession     
-    | Subject_Length            
-    | Query_StartOfAlignment    
-    | Query_EndOfAlignment      
-    | Subject_StartOfAlignment  
-    | Subject_EndOfAlignment    
-    | Query_AlignedPartOf       
-    | Subject_AlignedPartOf     
-    | Evalue                    
-    | Bitscore                  
-    | RawScore                  
-    | AlignmentLength           
-    | Identity                  
-    | IdentityCount             
-    | MismatchCount             
-    | PositiveScoringMatchCount 
-    | GapOpeningCount           
-    | GapCount                  
-    | PositiveScoringMatch      
-    //means Query and subject frames separated by a '/'
-    | Frames                   
-    | Query_Frames             
-    | Subject_Frames           
-    //means Blast traceback operations (BTOP)
-    | BTOP                      
-    | Subject_TaxonomyIDs       
-    | Subject_Scientific_Names  
-    | Subject_Common_Names      
-    | Subject_Blast_Names       
-    | Subject_Super_Kingdoms    
-    | Subject_Title             
-    | Subject_All_Titles        
-    | Subject_Strand            
-    | Query_CoveragePerSubject  
-    | Query_CoveragePerHSP    
-
-    static member make = function
-        | Query_SeqId               -> "qseqid"
-        | Query_GI                  -> "qgi"
-        | Query_Accesion            -> "qacc"
-        | Query_Accesion_Version    -> "qaccver"
-        | Query_Length              -> "qlen"
-        | Subject_SeqId             -> "sseqid"
-        | Subject_All_SeqIds        -> "sallseqid"
-        | Subject_GI                -> "sgi"
-        | Subject_All_GIs           -> "sallgi"
-        | Subject_Accession         -> "sacc"
-        | Subject_Accession_Version -> "saccver"
-        | Subject_All_Accession     -> "sallacc"
-        | Subject_Length            -> "slen"
-        | Query_StartOfAlignment    -> "qstart"
-        | Query_EndOfAlignment      -> "qend"
-        | Subject_StartOfAlignment  -> "sstart"
-        | Subject_EndOfAlignment    -> "send"
-        | Query_AlignedPartOf       -> "qseq"
-        | Subject_AlignedPartOf     -> "sseq" 
-        | Evalue                    -> "evalue"
-        | Bitscore                  -> "bitscore"
-        | RawScore                  -> "score"
-        | AlignmentLength           -> "length"
-        | Identity                  -> "pident" 
-        | IdentityCount             -> "nident"
-        | MismatchCount             -> "mismatch"
-        | PositiveScoringMatchCount -> "positive"
-        | GapOpeningCount           -> "gapopen"
-        | GapCount                  -> "gaps"
-        | PositiveScoringMatch      -> "ppos"
-        //means Query and subject frames separated by a '/'
-        | Frames                    -> "frames" 
-        | Query_Frames              -> "qframe"
-        | Subject_Frames            -> "sframe"
-        //means Blast traceback operations (BTOP)
-        | BTOP                      -> "btop" 
-        | Subject_TaxonomyIDs       -> "staxids" 
-        | Subject_Scientific_Names  -> "sscinames"
-        | Subject_Common_Names      -> "scomnames"
-        | Subject_Blast_Names       -> "sblastnames"
-        | Subject_Super_Kingdoms    -> "sskingdoms"
-        | Subject_Title             -> "stitle"
-        | Subject_All_Titles        -> "salltitles"
-        | Subject_Strand            -> "sstrand"
-        | Query_CoveragePerSubject  -> "qcovs"
-        | Query_CoveragePerHSP      -> "qcovhsp"
-
-
-type BlastParams =
-    | SearchDB of string
-    | Query    of string
-    | Output   of string
-    | OutputType of OutputType
-    | OutputTypeCustom of OutputType * seq<OutputCustom>
-    | Num_threads of int
-    | Max_Hits of int
-
-    static member makeCmdWith (m: MountInfo) = function
-        | SearchDB  (path)      -> ["-db"    ; (MountInfo.containerPathOf m path)]
-        | Query     (path)      -> ["-query" ; (MountInfo.containerPathOf m path)]
-        | Output    (path)      -> ["-out"   ; (MountInfo.containerPathOf m path)]
-        | OutputType(format)    -> ["-outfmt"; string (format |> OutputType.make)]
-        | OutputTypeCustom(t,p) ->  let tmp = 
-                                        p 
-                                        |> Seq.map OutputCustom.make 
-                                        |> String.concat " "
-                                    match t with
-                                    | OutputType.Tabular             -> ["-outfmt"; sprintf "%s %s" (string (t |> OutputType.make)) tmp]
-                                    | OutputType.TabularWithComments -> ["-outfmt"; sprintf "%s %s" (string (t |> OutputType.make)) tmp]
-                                    | OutputType.CSV                 -> ["-outfmt"; sprintf "%s %s" (string (t |> OutputType.make)) tmp]
-                                    | _ -> failwithf "Output format %A does not support custom columns." t                                
-        | Num_threads(i)        -> ["-num_threads"; string i]
-        | Max_Hits (i)          -> ["-max_target_seqs"; string i]
-
-
-let isSubPathOf (sub:string) (source:string) =
-    let sub', source' = toUnixDirectorySeparator sub, toUnixDirectorySeparator source
-    sub'.StartsWith ("./") <> sub'.StartsWith(source')
+open Blast
 
 let client = Docker.connect "npipe://./pipe/docker_engine"
 
@@ -572,39 +385,6 @@ let blastContext =
     BioContainer.initBcContextWithMountAsync client ImageBlast @"C:\Users\Kevin\source\repos\CsbScaffold\Docker\data"
     |> Async.RunSynchronously
 
-Path.GetFullPath(@"C:\Users\Kevin\Source\Repos\CsbScaffold\Docker\data")
-
-let runMakeBlastDBAsync (bcContext:BioContainer.BcContext) (opt:MakeDbParams list) = 
-
-    let tp = "makeblastdb"::((opt |> List.map (MakeDbParams.makeCmdWith bcContext.Mount) |> List.concat))
-    printfn "%A" tp
-    async {
-            let! res = BioContainer.execAsync bcContext tp           
-            return res
- 
-    }
-
-let runBlastPAsync (bcContext:BioContainer.BcContext) (opt:BlastParams list) = 
-    let tp = "blastp"::((opt |> List.map (BlastParams.makeCmdWith bcContext.Mount) |> List.concat))
-    printfn "%A" tp
-    async {
-            let! res = BioContainer.execAsync bcContext tp           
-            return res
- 
-    }
-
-let runBlastNAsync (bcContext:BioContainer.BcContext) (opt:BlastParams list) = 
-
-    let tp = "blastn"::((opt |> List.map (BlastParams.makeCmdWith bcContext.Mount) |> List.concat))
-    printfn "%A" tp
-    async {
-            let! res = BioContainer.execAsync bcContext tp           
-            return res
- 
-    }
-
-
-
 let paramz =
     [
         MakeDbParams.DbType Protein
@@ -627,10 +407,6 @@ let outputFormat=
         OutputCustom.Bitscore;
     ] 
 
-let outputType = OutputType.TabularWithComments
-
-let customOutputFormat = OutputTypeCustom(outputType , outputFormat)
-
 let blastPParamz = [
     BlastParams.SearchDB @"C:\Users\Kevin\source\repos\CsbScaffold\Docker\data\Chlamy_Cp.fastA"
     BlastParams.Query @"C:\Users\Kevin\source\repos\CsbScaffold\Docker\data\testQuery.fastA"
@@ -653,13 +429,12 @@ let blastPParamz = [
         )
 ]
 
-MountInfo.getContainerPath blastContext.Mount
+runMakeBlastDBAsync blastContext paramz
+|> Async.RunSynchronously
 
 runBlastPAsync blastContext blastPParamz
 |> Async.RunSynchronously
 
-runMakeBlastDBAsync blastContext paramz
-|> Async.RunSynchronously
 
 BioContainer.execAsync blastContext ["makeblastdb"; "-dbtype"; "prot" ;"-in"; "/data/C/Users/Kevin/Source/Repos/CsbScaffold/Docker/data/Chlamy_Cp.fastA"; "-out"; "/data/C/Users/Kevin/Source/Repos/CsbScaffold/Docker/data/Chlamy_Cp.fastA"]
 |> Async.RunSynchronously

From bbfff91103a1ba8fca177111dd663822224044fe Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Tue, 12 Feb 2019 17:41:35 +0100
Subject: [PATCH 20/74] Bump version to 0.014

---
 RELEASE_NOTES.md | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/RELEASE_NOTES.md b/RELEASE_NOTES.md
index 2947fb79..9bbbab7c 100644
--- a/RELEASE_NOTES.md
+++ b/RELEASE_NOTES.md
@@ -1,3 +1,9 @@
+#### 0.0.14 - Tuesday, February 12, 2019
+ * Addition of blast biocontainer support for makeblastdb, blastp, blastn with full parameter wrapping
+ * Extension of BioContainer functionality:
+   * Add windows/unix path conversions and subpath matching to MounInfo
+   * Add execReturnAsync (returns stdout of docker container) and execAsync (redirects stdout/stderr of container)
+
 #### 0.0.13 - Friday, February 8, 2019
 * Addition of the BioTools project, which uses docker.dotnet to use docker images and stream their output to fsi
 * Low level wrapping of multiple docker.dotnet functions for F#

From ccd917732151c0e2eb111eb45326fb4685a7f39d Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Wed, 13 Feb 2019 14:23:54 +0100
Subject: [PATCH 21/74] Bump version to 0.0.14

---
 docsrc/content/release-notes.md               | 6 ++++++
 src/BioFSharp.BioDB/AssemblyInfo.fs           | 8 ++++----
 src/BioFSharp.BioTools/AssemblyInfo.fs        | 8 ++++----
 src/BioFSharp.BioTools/BioFSharp.BioTools.fsx | 2 ++
 src/BioFSharp.IO/AssemblyInfo.fs              | 8 ++++----
 src/BioFSharp.ImgP/AssemblyInfo.fs            | 8 ++++----
 src/BioFSharp.Parallel/AssemblyInfo.fs        | 8 ++++----
 src/BioFSharp.Stats/AssemblyInfo.fs           | 8 ++++----
 src/BioFSharp.Vis/AssemblyInfo.fs             | 8 ++++----
 src/BioFSharp/AssemblyInfo.fs                 | 8 ++++----
 10 files changed, 40 insertions(+), 32 deletions(-)

diff --git a/docsrc/content/release-notes.md b/docsrc/content/release-notes.md
index 2947fb79..9bbbab7c 100644
--- a/docsrc/content/release-notes.md
+++ b/docsrc/content/release-notes.md
@@ -1,3 +1,9 @@
+#### 0.0.14 - Tuesday, February 12, 2019
+ * Addition of blast biocontainer support for makeblastdb, blastp, blastn with full parameter wrapping
+ * Extension of BioContainer functionality:
+   * Add windows/unix path conversions and subpath matching to MounInfo
+   * Add execReturnAsync (returns stdout of docker container) and execAsync (redirects stdout/stderr of container)
+
 #### 0.0.13 - Friday, February 8, 2019
 * Addition of the BioTools project, which uses docker.dotnet to use docker images and stream their output to fsi
 * Low level wrapping of multiple docker.dotnet functions for F#
diff --git a/src/BioFSharp.BioDB/AssemblyInfo.fs b/src/BioFSharp.BioDB/AssemblyInfo.fs
index 541bf44c..6095c310 100644
--- a/src/BioFSharp.BioDB/AssemblyInfo.fs
+++ b/src/BioFSharp.BioDB/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.BioDB")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.13")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.13")>]
+[<assembly: AssemblyVersionAttribute("0.0.14")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.14")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.BioDB"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.13"
-    let [<Literal>] AssemblyFileVersion = "0.0.13"
+    let [<Literal>] AssemblyVersion = "0.0.14"
+    let [<Literal>] AssemblyFileVersion = "0.0.14"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.BioTools/AssemblyInfo.fs b/src/BioFSharp.BioTools/AssemblyInfo.fs
index ec6d8a04..00acf830 100644
--- a/src/BioFSharp.BioTools/AssemblyInfo.fs
+++ b/src/BioFSharp.BioTools/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.BioTools")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.13")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.13")>]
+[<assembly: AssemblyVersionAttribute("0.0.14")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.14")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.BioTools"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.13"
-    let [<Literal>] AssemblyFileVersion = "0.0.13"
+    let [<Literal>] AssemblyVersion = "0.0.14"
+    let [<Literal>] AssemblyFileVersion = "0.0.14"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
index f4492781..d95f6621 100644
--- a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
@@ -432,6 +432,8 @@ let blastPParamz = [
 runMakeBlastDBAsync blastContext paramz
 |> Async.RunSynchronously
 
+runMakeBlastDB blastContext paramz
+
 runBlastPAsync blastContext blastPParamz
 |> Async.RunSynchronously
 
diff --git a/src/BioFSharp.IO/AssemblyInfo.fs b/src/BioFSharp.IO/AssemblyInfo.fs
index f037e3bf..7d09c696 100644
--- a/src/BioFSharp.IO/AssemblyInfo.fs
+++ b/src/BioFSharp.IO/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.IO")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.13")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.13")>]
+[<assembly: AssemblyVersionAttribute("0.0.14")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.14")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.IO"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.13"
-    let [<Literal>] AssemblyFileVersion = "0.0.13"
+    let [<Literal>] AssemblyVersion = "0.0.14"
+    let [<Literal>] AssemblyFileVersion = "0.0.14"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.ImgP/AssemblyInfo.fs b/src/BioFSharp.ImgP/AssemblyInfo.fs
index aeedc13c..d059fbc7 100644
--- a/src/BioFSharp.ImgP/AssemblyInfo.fs
+++ b/src/BioFSharp.ImgP/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.ImgP")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.13")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.13")>]
+[<assembly: AssemblyVersionAttribute("0.0.14")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.14")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.ImgP"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.13"
-    let [<Literal>] AssemblyFileVersion = "0.0.13"
+    let [<Literal>] AssemblyVersion = "0.0.14"
+    let [<Literal>] AssemblyFileVersion = "0.0.14"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.Parallel/AssemblyInfo.fs b/src/BioFSharp.Parallel/AssemblyInfo.fs
index b56a4d7d..d8ecb415 100644
--- a/src/BioFSharp.Parallel/AssemblyInfo.fs
+++ b/src/BioFSharp.Parallel/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.Parallel")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.13")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.13")>]
+[<assembly: AssemblyVersionAttribute("0.0.14")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.14")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.Parallel"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.13"
-    let [<Literal>] AssemblyFileVersion = "0.0.13"
+    let [<Literal>] AssemblyVersion = "0.0.14"
+    let [<Literal>] AssemblyFileVersion = "0.0.14"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.Stats/AssemblyInfo.fs b/src/BioFSharp.Stats/AssemblyInfo.fs
index 50c6e22c..7e3bd4fb 100644
--- a/src/BioFSharp.Stats/AssemblyInfo.fs
+++ b/src/BioFSharp.Stats/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.Stats")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.13")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.13")>]
+[<assembly: AssemblyVersionAttribute("0.0.14")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.14")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.Stats"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.13"
-    let [<Literal>] AssemblyFileVersion = "0.0.13"
+    let [<Literal>] AssemblyVersion = "0.0.14"
+    let [<Literal>] AssemblyFileVersion = "0.0.14"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.Vis/AssemblyInfo.fs b/src/BioFSharp.Vis/AssemblyInfo.fs
index f4a69a8b..0b94ede8 100644
--- a/src/BioFSharp.Vis/AssemblyInfo.fs
+++ b/src/BioFSharp.Vis/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.Vis")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.13")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.13")>]
+[<assembly: AssemblyVersionAttribute("0.0.14")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.14")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.Vis"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.13"
-    let [<Literal>] AssemblyFileVersion = "0.0.13"
+    let [<Literal>] AssemblyVersion = "0.0.14"
+    let [<Literal>] AssemblyFileVersion = "0.0.14"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp/AssemblyInfo.fs b/src/BioFSharp/AssemblyInfo.fs
index c77f16c1..b8e92c17 100644
--- a/src/BioFSharp/AssemblyInfo.fs
+++ b/src/BioFSharp/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.13")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.13")>]
+[<assembly: AssemblyVersionAttribute("0.0.14")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.14")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.13"
-    let [<Literal>] AssemblyFileVersion = "0.0.13"
+    let [<Literal>] AssemblyVersion = "0.0.14"
+    let [<Literal>] AssemblyFileVersion = "0.0.14"
     let [<Literal>] AssemblyConfiguration = "Release"

From 37fa7a4c462b91ba150cc44f6875d1a1263f0948 Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Wed, 13 Feb 2019 15:45:31 +0100
Subject: [PATCH 22/74] Add API for clustal-omega biocontainer

---
 .../BioFSharp.BioTools.fsproj                 |   1 +
 src/BioFSharp.BioTools/BioFSharp.BioTools.fsx |  34 +-
 src/BioFSharp.BioTools/ClustalO.fs            | 401 ++++++++++++++++++
 3 files changed, 435 insertions(+), 1 deletion(-)
 create mode 100644 src/BioFSharp.BioTools/ClustalO.fs

diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
index 14b03645..3c1c410c 100644
--- a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
@@ -20,6 +20,7 @@
     <Compile Include="BioContainerIO.fs" />
     <Compile Include="BioContainer.fs" />
     <Compile Include="Blast.fs" />
+    <Compile Include="ClustalO.fs" />
     <Compile Include="TargetP.fs" />
     <None Include="BioFSharp.BioTools.fsx" />
   </ItemGroup>
diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
index d95f6621..1b7b03fc 100644
--- a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
@@ -14,6 +14,7 @@
 #load "BioContainer.fs"
 #load "TargetP.fs"
 #load "Blast.fs"
+#load "ClustalO.fs"
 
 open System.Threading
 open System.Threading
@@ -442,4 +443,35 @@ BioContainer.execAsync blastContext ["makeblastdb"; "-dbtype"; "prot" ;"-in"; "/
 |> Async.RunSynchronously
 
 BioContainer.disposeAsync blastContext
-|> Async.RunSynchronously
\ No newline at end of file
+|> Async.RunSynchronously
+
+
+open ClustalO
+
+let clustalImage = Docker.ImageName "clustal-omega"
+
+let clustalContext = 
+    BioContainer.initBcContextWithMountAsync client clustalImage @"C:\Users\Kevin\source\repos\CsbScaffold\Docker\data"
+    |> Async.RunSynchronously
+
+// ClustalO tests
+let clustalOParamz = [
+    ClustalOParams.Input 
+        (
+            FileInput.SequenceFile @"C:\Users\Kevin\source\repos\CsbScaffold\Docker\data\Chlamy_Cp.fastA",
+            [
+                InputCustom.Format FileFormat.FastA
+            ]
+        )
+    ClustalOParams.Output 
+        (
+            @"C:\Users\Kevin\source\repos\CsbScaffold\Docker\data\Chlamy_Cp.aln",
+            []
+        )
+    ClustalOParams.Miscellaneous 
+        [
+            MiscellaneousCustom.Force
+        ]
+]
+
+runClustalO clustalContext clustalOParamz
\ No newline at end of file
diff --git a/src/BioFSharp.BioTools/ClustalO.fs b/src/BioFSharp.BioTools/ClustalO.fs
new file mode 100644
index 00000000..423229d0
--- /dev/null
+++ b/src/BioFSharp.BioTools/ClustalO.fs
@@ -0,0 +1,401 @@
+namespace BioFSharp.BioTools
+
+module ClustalO =
+
+    open FSharpAux
+    open BioContainer
+
+//    SEQUENCE INPUT
+//        -i, --in, --infile={<file>,-}
+//	        Multiple sequence input file (- for stdin)
+//
+//        --hmm-in=<file>
+//	        HMM input files
+//
+//        --dealign
+//	        Dealign input sequences
+//
+//        --profile1, --p1=<file>
+//	        Pre-aligned multiple sequence file (aligned columns will be kept fixed)
+//
+//        --profile2, --p2=<file>
+//	        Pre-aligned multiple sequence file (aligned columns will be kept fixed)
+//
+//        --is-profile
+//	        disable check if profile, force profile (default no)
+//
+//        -t, --seqtype={Protein, RNA, DNA} 
+//	        Force a sequence type (default: auto)
+//
+//        --infmt={a2m=fa[sta],clu[stal],msf,phy[lip],selex,st[ockholm],vie[nna]} 
+//	        Forced sequence input file format (default: auto)
+
+
+    type FileFormat = 
+        ///FastA file format
+        | FastA
+        ///Clustal file format
+        | Clustal
+        ///MSF file format
+        | MSF
+        ///Phylip file format
+        | Phylip
+        ///Selex file format
+        | Selex
+        ///Stockholm file format
+        | Stockholm
+        ///Vienna file format
+        | Vienna
+        static member make = function
+            | FastA     -> "fa"
+            | Clustal   -> "clu"
+            | MSF       -> "msf"
+            | Phylip    -> "phy"
+            | Selex     -> "selex"
+            | Stockholm -> "st"
+            | Vienna    -> "vie"
+
+    ///Types of sequences
+    type SeqType = 
+        | Protein
+        | DNA
+        | RNA
+
+        static member make = function
+            | Protein   -> "--seqtype=Protein"
+            | RNA       -> "--seqtype=RNA"
+            | DNA       -> "--seqtype=DNA"
+
+    type InputCustom =
+        ///Forced sequence input file format (default: auto)
+        | Format of FileFormat
+        ///Dealign input sequences
+        | Dealign
+        ///Disable check if profile, force profile (default no)
+        | IsProfile
+        ///Force a sequence type (default: auto)
+        | SeqType of SeqType    
+    
+        static member make = function
+            | Format f  -> sprintf "--infmt=%s" (FileFormat.make f)
+            | Dealign   -> "--dealign "
+            | IsProfile -> "--is-profile "
+            | SeqType s -> SeqType.make s
+
+    ///Specify the type of input and assign file path
+    type FileInput = 
+        ///Use this option to make a multiple alignment from a set of sequences. A sequence file must contain more than one sequence (at least two sequences).
+        | SequenceFile of string 
+        ///Use this option to align two alignments (profiles) together.
+        | TwoProfiles of string * string 
+        /// Use this option to add new sequences to an existing alignment.
+        | SequenceFileAndProfile of string * string
+        /// Use this option to make a new multiple alignment of sequences from the input file and use the HMM as a guide (EPA).
+        | SequenceFileAndHMM of string * string
+    
+        static member make = function
+            | SequenceFile path                     -> ["-i"; path]
+            | TwoProfiles (path1,path2)             -> [sprintf "--p1=%s" path1 ; sprintf"--p2=%s" path2]
+            | SequenceFileAndProfile (path1,path2)  -> ["-i"; path1; sprintf "--p1=%s " path2]
+            | SequenceFileAndHMM (path1,path2)      -> ["-i"; path1; sprintf "--hmm-in=%s" path2]
+
+        static member makeWith (m: MountInfo) = 
+            let cPath p = (MountInfo.containerPathOf m p)
+            function
+            | SequenceFile path                     -> ["-i"; (MountInfo.containerPathOf m path)]
+            | TwoProfiles (path1,path2)             -> [sprintf "--p1=%s" (cPath path1) ; sprintf "--p2=%s" (cPath path2)]
+            | SequenceFileAndProfile (path1,path2)  -> ["-i"; (cPath path1); sprintf "--p1=%s " (cPath path2)]
+            | SequenceFileAndHMM (path1,path2)      -> ["-i"; (cPath path1); sprintf "--hmm-in=%s" (cPath path2)]
+
+//    ALIGNMENT OUTPUT
+//  -o, --out, --outfile={file,-} 
+//	    Multiple sequence alignment output file (default: stdout)
+//
+//  --outfmt={a2m=fa[sta],clu[stal],msf,phy[lip],selex,st[ockholm],vie[nna]} 
+//	    MSA output file format (default: fasta)
+//
+//  --residuenumber, --resno  
+//	    in Clustal format print residue numbers (default no)
+//
+//  --wrap=<n>  
+//	    number of residues before line-wrap in output
+//
+//  --output-order={input-order,tree-order} 
+//	    MSA output order like in input/guide-tree
+
+    ///Optional modifiers for input
+    type OutputCustom =
+        ///	MSA output file format (default: fasta)
+        | Format of FileFormat
+        ///	in Clustal format print residue numbers (default no)
+        | ResidueNumber 
+        ///	number of residues before line-wrap in output
+        | Wrap of int
+        /// Aligned sequences are ordered according to guide tree instead of input order
+        | OutputOrderAsTree
+
+        static member make = function
+            | Format f -> sprintf "--outfmt=%s" (FileFormat.make f)
+            | ResidueNumber -> "--residuenumber"
+            | Wrap i -> sprintf "--wrap=%i" i
+            | OutputOrderAsTree -> "--output-order=tree-order"
+
+
+        
+
+    ///Collection of parameters for specifying clustalo alignment
+//    CLUSTERING
+//  --distmat-in=<file>
+//	    Pairwise distance matrix input file (skips distance computation)
+//
+//  --distmat-out=<file>
+//	    Pairwise distance matrix output file
+//
+//  --guidetree-in=<file>
+//	    Guide tree input file
+//	    (skips distance computation and guide tree clustering step)
+//
+//  --guidetree-out=<file>
+//	    Guide tree output file
+//
+//  --full
+//	    Use full distance matrix for guide-tree calculation (slow; mBed is default)
+//
+//  --full-iter
+//	    Use full distance matrix for guide-tree calculation during iteration (mBed is default)
+//
+//  --cluster-size=<n>        
+//	    soft maximum of sequences in sub-clusters
+//
+//  --clustering-out=<file>   
+//	    Clustering output file
+//
+//  --use-kimura
+//      use Kimura distance correction for aligned sequences (default no)
+//
+//  --percent-id
+//	    convert distances into percent identities (default no)
+//
+
+    ///Optional modifiers to specify clustering
+    type ClusteringCustom =
+        ///Pairwise distance matrix input file (skips distance computation)
+        | DistanceMatrixInput of string
+        ///Pairwise distance matrix output file
+        | DistanceMatrixOutput of string
+        ///Guide tree input file (skips distance computation and guide tree clustering step)
+        | GuideTreeInput of string
+        ///Guide tree output file
+        | GuideTreeOutput of string
+        ///Use full distance matrix for guide-tree calculation (slow; mBed is default)
+        | Full
+        ///Use full distance matrix for guide-tree calculation during iteration (mBed is default)
+        | FullIter
+        /// Soft maximum of sequences in sub-clusters
+        | ClusterSize of int
+        ///	Clustering output file
+        | ClusteringOut of string
+        /// Use Kimura distance correction for aligned sequences (default no)
+        | UseKimura
+        /// convert distances into percent identities (default no)
+        | PercentID
+    
+        static member make = function
+            | DistanceMatrixInput path  -> [sprintf "--distmat-in=%s" path      ]
+            | DistanceMatrixOutput path -> [sprintf "--distmat-out=%s" path     ]
+            | GuideTreeInput path       -> [sprintf "--guidetree-in=%s" path    ]
+            | GuideTreeOutput path      -> [sprintf "--guidetree-out=%s" path   ]
+            | Full                      -> ["--full"                            ]
+            | FullIter                  -> ["--full-iter"                       ]
+            | ClusterSize i             -> [sprintf "--cluster-size=%i" i       ]
+            | ClusteringOut path        -> [sprintf "--clustering-out=%s" path  ]
+            | UseKimura                 -> ["--use-kimura"                      ]
+            | PercentID                 -> ["--percent-id"                      ]
+
+        static member makeWith (m: MountInfo) = 
+            let cPath p = (MountInfo.containerPathOf m p)
+            function
+            | DistanceMatrixInput path  -> [sprintf "--distmat-in=%s" (cPath path)      ]
+            | DistanceMatrixOutput path -> [sprintf "--distmat-out=%s" (cPath path)     ]
+            | GuideTreeInput path       -> [sprintf "--guidetree-in=%s" (cPath path)    ]
+            | GuideTreeOutput path      -> [sprintf "--guidetree-out=%s" (cPath path)   ]
+            | Full                      -> ["--full"]
+            | FullIter                  -> ["--full-iter"]
+            | ClusterSize i             -> [sprintf "--cluster-size=%i" i]
+            | ClusteringOut path        -> [sprintf "--clustering-out=%s" (cPath path)  ]
+            | UseKimura                 -> ["--use-kimura"]
+            | PercentID                 -> ["--percent-id"]
+
+//ITERATION:
+//
+//  --iterations, --iter=<n>  Number of (combined guide tree/HMM) iterations
+//
+//  --max-guidetree-iterations=<n> Maximum guide tree iterations
+//
+//  --max-hmm-iterations=<n>  Maximum number of HMM iterations
+
+    ///Specify maximum number of iterations for given step
+    type IterationCustom =
+        /// Number of (combined guide tree/HMM) iterations
+        | Iterations of int
+        /// Maximum guide tree iterations
+        | MaxGuideTreeIterations of int
+        ///  Maximum number of HMM iterations
+        | MaxHMMIterations of int
+    
+        static member make = function
+            | Iterations i              -> [sprintf "--iter=%i" i]
+            | MaxGuideTreeIterations i  -> [sprintf "--max-guidetree-iterations=%i" i]
+            | MaxHMMIterations i        -> [sprintf "--max-hmm-iterations=%i" i]
+
+
+//LIMITS (will exit early, if exceeded):
+//
+//  --maxnumseq=<n>           Maximum allowed number of sequences
+//
+//  --maxseqlen=<l>           Maximum allowed sequence length
+    /// Will exit early, if exceeded
+    type LimitsCustom =
+        /// Maximum allowed number of sequences
+        | MaxSeqNumber of int
+        /// Maximum allowed sequence length
+        | MaxSeqLength of int
+    
+        static member make = function
+            | MaxSeqNumber i -> [sprintf "--maxnumseq=%i" i]
+            | MaxSeqLength i -> [sprintf "--maxseqlen=%i" i]
+
+
+//MISCELLANEOUS:
+//
+//  --auto                    Set options automatically (might overwrite some of your options)
+//
+//  --threads=<n>             Number of processors to use
+//
+//  -l, --log=<file>          Log all non-essential output to this file
+//
+//  -h, --help                Print help and exit
+//
+//  -v, --verbose             Verbose output (increases if given multiple times)
+//
+//  --version                 Print version information and exit
+//
+//  --long-version            Print long version information and exit
+//
+//  --force                   Force file overwriting
+
+    ///Optional, miscallaneous modifiers 
+    type MiscellaneousCustom =
+        /// Set options automatically (might overwrite some of your options)
+        | Auto
+        /// Number of processors to use
+        | Threads of int
+        /// Log all non-essential output to this file
+        | Log of string
+        /// Print help and exit
+        //| Help
+        /// Verbose output (ranging from 0 [nonverbose,standard] to 3 [very verbose,everything above 3 is set to 3])
+        | VerboseLevel of int
+        /// Print version information and exit
+        | Version
+        /// Print long version information and exit
+        | LongVersion
+        /// Force file overwriting
+        | Force
+
+        static member make = function
+            | Auto          -> ["--auto"]
+            | Threads i     -> [sprintf "--threads=%i" i]
+            | Log s         -> [sprintf "--log=%s" s]
+            //| Help -> "--help "
+            | VerboseLevel i-> 
+                if i > 0 && i < 4 then
+                    [for n = 0 to i-1 do yield "-v"]
+                elif i > 3 then
+                    ["-v"; "-v"; "-v"]
+                else
+                    []
+            | Version       -> ["--version"]
+            | LongVersion   -> ["--long-version"]
+            | Force         -> ["--force"]
+
+        static member makeWith (m: MountInfo) = 
+            let cPath p = (MountInfo.containerPathOf m p)
+            function
+            | Auto          -> ["--auto"]
+            | Threads i     -> [sprintf "--threads=%i" i]
+            | Log path      -> [sprintf "--log=%s" (cPath path)]
+            //| Help -> "--help "
+            | VerboseLevel i-> 
+                if i > 0 then
+                    [for n = 0 to i-1 do yield "-v"]
+                else
+                    []
+            | Version       -> ["--version"]
+            | LongVersion   -> ["--long-version"]
+            | Force         -> ["--force"]
+
+    type ClustalOParams = 
+        /// Specify input parameters
+        | Input         of FileInput * InputCustom list
+        /// Specify output parameters
+        | Output        of string * OutputCustom list
+        /// Specify clustering parameters
+        | Clustering    of ClusteringCustom list
+        /// Specify iteration parameters
+        | Iteration     of IterationCustom list
+        /// Specify limits parameters
+        | Limits        of LimitsCustom list
+        /// Specify miscallaneous parameters
+        | Miscellaneous of MiscellaneousCustom list
+
+        static member makeCmd = function
+            | Input (i,p)       ->  let tmp = 
+                                        p 
+                                        |> List.map InputCustom.make
+                                    (FileInput.make i)@tmp
+            | Output (o,p)      ->  let tmp = 
+                                        p 
+                                        |> List.map OutputCustom.make
+                                    ["-o"; o]@tmp
+            | Clustering cl     -> cl   |> List.map ClusteringCustom.make   |> List.concat
+            | Iteration it      -> it   |> List.map IterationCustom.make    |> List.concat
+            | Limits l          -> l    |> List.map LimitsCustom.make       |> List.concat
+            | Miscellaneous misc-> misc |> List.map MiscellaneousCustom.make|> List.concat
+
+
+        static member makeCmdWith (m: MountInfo) = 
+            let cPath p = (MountInfo.containerPathOf m p)
+            function
+            | Input (i,p)       ->  let tmp = 
+                                        p 
+                                        |> List.map InputCustom.make
+                                    (FileInput.makeWith m i)@tmp
+            | Output (o,p)      ->  let tmp = 
+                                        p 
+                                        |> List.map OutputCustom.make
+                                    ["-o"; (cPath o)]@tmp
+            | Clustering cl     -> cl   |> List.map (ClusteringCustom.makeWith m)   |> List.concat
+            | Iteration it      -> it   |> List.map IterationCustom.make            |> List.concat
+            | Limits l          -> l    |> List.map LimitsCustom.make               |> List.concat
+            | Miscellaneous misc-> misc |> List.map (MiscellaneousCustom.makeWith m)|> List.concat
+
+
+    let runClustalOAsync (bcContext:BioContainer.BcContext) (opt:ClustalOParams list) = 
+
+        let cmds = (opt |> List.map (ClustalOParams.makeCmdWith bcContext.Mount))
+        let tp = "clustalo"::(cmds |> List.concat)
+
+        printfn "Starting process clustalo\r\nparameters:"
+        cmds |> List.iter (fun op -> printfn "\t%s" (String.concat " " op))
+
+        async {
+                let! res = BioContainer.execAsync bcContext tp           
+                return res
+        }
+
+    let runClustalO (bcContext:BioContainer.BcContext) (opt:ClustalOParams list) = 
+        runClustalOAsync bcContext opt
+        |> Async.RunSynchronously
+
+

From 371357a500af25238e6aaf3e073a63e794b4a47a Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Wed, 13 Feb 2019 19:18:49 +0100
Subject: [PATCH 23/74] Add HMMER API library for HMMER biocontainer. - Add
 hmmbuild API to HMMER biocontainer API

---
 .../BioFSharp.BioTools.fsproj                 |   1 +
 src/BioFSharp.BioTools/HMMER.fs               | 321 ++++++++++++++++++
 2 files changed, 322 insertions(+)
 create mode 100644 src/BioFSharp.BioTools/HMMER.fs

diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
index 3c1c410c..d2c86476 100644
--- a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
@@ -21,6 +21,7 @@
     <Compile Include="BioContainer.fs" />
     <Compile Include="Blast.fs" />
     <Compile Include="ClustalO.fs" />
+    <Compile Include="HMMER.fs" />
     <Compile Include="TargetP.fs" />
     <None Include="BioFSharp.BioTools.fsx" />
   </ItemGroup>
diff --git a/src/BioFSharp.BioTools/HMMER.fs b/src/BioFSharp.BioTools/HMMER.fs
new file mode 100644
index 00000000..b971dda4
--- /dev/null
+++ b/src/BioFSharp.BioTools/HMMER.fs
@@ -0,0 +1,321 @@
+namespace BioFSharp.BioTools
+
+// adaped from the hmmer usage guide at http://eddylab.org/software/hmmer/Userguide.pdf
+// HMMER: biosequence analysis using profile hidden Markov models (http://hmmer.org/)
+
+module HMMER =
+
+    open BioContainer
+
+    module HMMbuild =
+        //Usage: hmmbuild [-options] <hmmfile_out> <msafile>
+
+        ///Options for selecting alphabet rather than guessing it:
+        //  --amino : input alignment is protein sequence data
+        //  --dna   : input alignment is DNA sequence data
+        //  --rna   : input alignment is RNA sequence data
+
+        type AlphabetType =
+            ///input alignment is protein sequence data
+            | AminoAcids
+            ///input alignment is DNA sequence data
+            | DNA
+            ///input alignment is RNA sequence data
+            | RNA
+
+            static member make = function
+                | AminoAcids->  ["--amino"]
+                | DNA       ->  ["--dna"]
+                | RNA       ->  ["--rna"]
+
+        ///Alternative model construction strategies:
+        //  --fast           : assign cols w/ >= symfrac residues as consensus  [default]
+        //  --hand           : manual construction (requires reference annotation)
+        //  --symfrac <x>    : sets sym fraction controlling --fast construction  [0.5]
+        //  --fragthresh <x> : if L <= x*alen, tag sequence as a fragment  [0.5]
+
+        type ModelConstructionCustom =
+            | Fast
+            | Manual
+            | SymFraction       of float
+            | FragmentThreshold of float
+
+            static member make = function
+                | Fast                  -> ["--fast"]
+                | Manual                -> ["--hand"]
+                | SymFraction sf        -> ["--symfrac"; string sf]
+                | FragmentThreshold ft  -> ["--fragthresh"; string ft]
+
+        ///Alternative relative sequence weighting strategies:
+        //  --wpb     : Henikoff position-based weights  [default]
+        //  --wgsc    : Gerstein/Sonnhammer/Chothia tree weights
+        //  --wblosum : Henikoff simple filter weights
+        //  --wnone   : don't do any relative weighting; set all to 1
+        //  --wgiven  : use weights as given in MSA file
+        //  --wid <x> : for --wblosum: set identity cutoff  [0.62]  (0<=x<=1)
+
+        type RelativeSequenceWeightingCustom =
+            ///Henikoff position-based weights
+            | PositionBased
+            ///Gerstein/Sonnhammer/Chothia tree weights
+            | GSC
+            ///Henikoff simple filter weights
+            | Blosum
+            ///for Blosum: set identity cutoff (0<=x<=1)
+            | BlosumIdentityCutoff of float
+            ///don't do any relative weighting; set all to 1
+            | NoRelativeWeighting
+            ///use weights as given in MSA file
+            | Given 
+            
+            static member make = function
+                | PositionBased         -> ["--wpb"]
+                | GSC                   -> ["--wgsc"]
+                | Blosum                -> ["--wblosum"]
+                | BlosumIdentityCutoff c-> ["--wid"; string c]
+                | NoRelativeWeighting   -> ["--wnone"]
+                | Given                 -> ["--wgiven"]
+
+        ///Alternative effective sequence weighting strategies:
+        //  --eent       : adjust eff seq # to achieve relative entropy target  [default]
+        //  --eclust     : eff seq # is # of single linkage clusters
+        //  --enone      : no effective seq # weighting: just use nseq
+        //  --eset <x>   : set eff seq # for all models to <x>
+        //  --ere <x>    : for --eent: set minimum rel entropy/position to <x>
+        //  --esigma <x> : for --eent: set sigma param to <x>  [45.0]
+        //  --eid <x>    : for --eclust: set fractional identity cutoff to <x>  [0.62]
+
+        type EffectiveSequenceWeightingCustom =
+            ///adjust eff seq # to achieve relative entropy target
+            | EntropyTargeted
+            ///for EntropyTargeted: set minimum rel entropy/position to <x>
+            | MinimalEntropy        of float
+            ///for EntropyTargeted: set sigma param to <x>  [45.0]
+            | EntropySigma          of float
+            ///eff seq # is # of single linkage clusters
+            | SingleLinkageClusters
+            ///for SingleLinkageClusters: set fractional identity cutoff to <x>  [0.62]
+            | ClusterIdentityCutoff of float
+            ///no effective seq # weighting: just use nseq
+            | NoEffectiveWeighting
+            ///set eff seq # for all models to <x>
+            | Set                   of float
+
+            static member make = function 
+                | EntropyTargeted           -> ["--eent"]
+                | SingleLinkageClusters     -> ["--eclust"]
+                | NoEffectiveWeighting      -> ["--enone"]
+                | Set s                     -> ["--eset";   string s]
+                | MinimalEntropy me         -> ["--ere";    string me]
+                | EntropySigma es           -> ["--esigma"; string es]
+                | ClusterIdentityCutoff c   -> ["--eid";    string c]
+
+
+        ///Alternative prior strategies:
+        //  --pnone       : don't use any prior; parameters are frequencies
+        //  --plaplace    : use a Laplace +1 prior
+        //  --popen <x>   : force gap open prob. (w/ --singlemx, aa default 0.02, nt 0.031)
+        //  --pextend <x> : force gap extend prob. (w/ --singlemx, aa default 0.4, nt 0.75)
+
+        type PriorCustom =
+            ///don't use any prior; parameters are frequencies
+            | NoPrior
+            ///use a Laplace +1 prio
+            | Laplace
+            ///force gap open prob.
+            | ForcePGapOpen     of float
+            ///force gap extend prob
+            | ForcePGapExtend   of float
+
+            static member make = function 
+                |NoPrior            -> ["--pnone"]
+                |Laplace            -> ["--plaplace"]
+                |ForcePGapOpen f    -> ["--popen"; string f]
+                |ForcePGapExtend f  -> ["--pextend"; string f]
+
+        type SubstitutionScoreMatrix =
+            |PAM30      
+            |PAM70 
+            |PAM120 
+            |PAM240 
+            |BLOSUM45 
+            |BLOSUM50 
+            |BLOSUM62 
+            |BLOSUM80 
+            |BLOSUM90
+            |DNA1
+
+            static member make = function
+                |PAM30   -> "PAM30"
+                |PAM70   -> "PAM70"
+                |PAM120  -> "PAM120"
+                |PAM240  -> "PAM240"
+                |BLOSUM45-> "BLOSUM45"
+                |BLOSUM50-> "BLOSUM50"
+                |BLOSUM62-> "BLOSUM62"
+                |BLOSUM80-> "BLOSUM80"
+                |BLOSUM90-> "BLOSUM90"
+                |DNA1    -> "DNA1"
+
+        ///Handling single sequence inputs:
+        //  --singlemx   : use substitution score matrix for single-sequence inputs
+        //  --mx <s>     : substitution score matrix (built-in matrices, with --singlemx)
+        //  --mxfile <f> : read substitution score matrix from file <f> (with --singlemx)
+        type SingleSequenceHandlingCustom =
+            ///use substitution score matrix for single-sequence inputs
+            | UseSubstitutionMatrix
+            ///substitution score matrix (built-in matrices, use with UseSubstitutionMatrix)
+            | SMatrix       of SubstitutionScoreMatrix
+            ///read substitution score matrix from file (use with UseSubstitutionMatrix)
+            | SMatrixFile   of string
+
+            static member make = function
+                | UseSubstitutionMatrix -> ["--singlemx"]
+                | SMatrix s             -> ["--mx"; (SubstitutionScoreMatrix.make s)]
+                | SMatrixFile path      -> ["--mxfile"; path]
+
+            static member makeWith (m:MountInfo) =
+                let cPath p = (MountInfo.containerPathOf m p)
+                function
+                | UseSubstitutionMatrix -> ["--singlemx"]
+                | SMatrix s             -> ["--mx"; (SubstitutionScoreMatrix.make s)]
+                | SMatrixFile path      -> ["--mxfile"; cPath path]
+
+        //Control of E-value calibration:
+        //  --EmL <n> : length of sequences for MSV Gumbel mu fit  [200]  (n>0)
+        //  --EmN <n> : number of sequences for MSV Gumbel mu fit  [200]  (n>0)
+        //  --EvL <n> : length of sequences for Viterbi Gumbel mu fit  [200]  (n>0)
+        //  --EvN <n> : number of sequences for Viterbi Gumbel mu fit  [200]  (n>0)
+        //  --EfL <n> : length of sequences for Forward exp tail tau fit  [100]  (n>0)
+        //  --EfN <n> : number of sequences for Forward exp tail tau fit  [200]  (n>0)
+        //  --Eft <x> : tail mass for Forward exponential tail tau fit  [0.04]  (0<x<1)
+
+        type EValueControlCustom = 
+            ///length of sequences for MSV Gumbel mu fit
+            | MSVLength         of int
+            ///number of sequences for MSV Gumbel mu fit
+            | MSVNumber         of int
+            ///length of sequences for Viterbi Gumbel mu fit
+            | ViterbiLength     of int
+            ///number of sequences for Viterbi Gumbel mu fit
+            | ViterbiNumber     of int
+            ///length of sequences for Forward exp tail tau fit
+            | ForwardLength     of int
+            ///number of sequences for Forward exp tail tau fit
+            | ForwardNumber     of int
+            /// tail mass for Forward exponential tail tau fit
+            | ForwardTailMass   of float
+
+            static member make = function
+                | MSVLength         l   -> ["--EmL";string l]
+                | MSVNumber         n   -> ["--EmN";string n]
+                | ViterbiLength     l   -> ["--EvL";string l]
+                | ViterbiNumber     n   -> ["--EvN";string n]
+                | ForwardLength     l   -> ["--EfL";string l]
+                | ForwardNumber     n   -> ["--EfN";string n]
+                | ForwardTailMass   m   -> ["--Eft";string m]
+
+        ///Other options:
+        //  --cpu <n>          : number of parallel CPU workers for multithreads
+        //  --stall            : arrest after start: for attaching debugger to process
+        //  --informat <s>     : assert input alifile is in format <s> (no autodetect)
+        //  --seed <n>         : set RNG seed to <n> (if 0: one-time arbitrary seed)  [42]
+        //  --w_beta <x>       : tail mass at which window length is determined
+        //  --w_length <n>     : window length
+        //  --maxinsertlen <n> : pretend all inserts are length <= <n>
+
+        type MiscellaneousCustom =
+            ///number of parallel CPU workers for multithreads
+            | Threads               of int
+            ///arrest after start: for attaching debugger to process
+            | Stall
+            ///assert input alifile is in format <s> (no autodetect)
+            | AssertInFormat        of string
+            ///set RNG seed to <n> (if 0: one-time arbitrary seed)
+            | Seed                  of int
+            ///tail mass at which window length is determined
+            | TailMass              of float
+            ///window length
+            | WindowLength          of int
+            ///pretend all inserts are length <= <n>
+            | MaxInsertionLength    of int
+
+            static member make = function
+                | Threads t             -> ["--cpu"; string t]
+                | Stall                 -> ["--stall"]
+                | AssertInFormat f      -> ["--informat"; f]
+                | Seed s                -> ["--seed"; string s]
+                | TailMass m            -> ["--w_beta"; string m]
+                | WindowLength wl       -> ["--w_length"; string wl]
+                | MaxInsertionLength l  -> ["--maxinsertlen"; string l]
+
+        //Basic options:
+        //  -h     : show brief help on version and usage
+        //  -n <s> : name the HMM <s>
+        //  -o <f> : direct summary output to file <f>, not stdout
+        //  -O <f> : resave annotated, possibly modified MSA to file <f>
+
+        type HMMbuildParams =
+            ///Multiple sequence alignment input file
+            | InputMSAFile                   of string
+            ///HMM file to save the generated HMMs to
+            | OutputHMMFile                  of string
+            ///name the HMM
+            | Name                          of string
+            ///direct summary output to file <f>, not stdout
+            | SummaryToFile                 of string
+            ///resave annotated, possibly modified MSA to file
+            | ResaveFile                    of string
+            ///Specify the alphabet used in the alignment file
+            | Alphabet                      of AlphabetType list
+            ///Alternative model construction strategies:
+            | ModelConstruction             of ModelConstructionCustom list
+            ///Alternative relative sequence weighting strategies
+            | RelativeSequenceWeighting     of RelativeSequenceWeightingCustom list
+            ///Alternative effective sequence weighting strategies
+            | EffectiveSequenceWeighting    of EffectiveSequenceWeightingCustom list
+            ///Alternative prior strategies
+            | Prior                         of PriorCustom list
+            ///Handling single sequence inputs
+            | SingleSequenceHandling        of SingleSequenceHandlingCustom list
+            ///Control of E-value calibration
+            |EValueControl                  of EValueControlCustom list
+            ///Other options
+            |Miscellaneous                  of MiscellaneousCustom list
+
+            static member makeCmd = ()
+
+            static member makeCmdWith (m:MountInfo) =
+                let cPath p = (MountInfo.containerPathOf m p)
+                function 
+                    | InputMSAFile path                     -> [cPath path]
+                    | OutputHMMFile path                    -> [cPath path]
+                    | Name n                                -> ["-n";n]
+                    | SummaryToFile path                    -> ["-o";cPath path]
+                    | ResaveFile path                       -> ["-O";cPath path]
+                    | Alphabet aList                        -> aList    |> List.map AlphabetType.make |> List.concat
+                    | ModelConstruction mcList              -> mcList   |> List.map ModelConstructionCustom.make                |> List.concat
+                    | RelativeSequenceWeighting rswList     -> rswList  |> List.map RelativeSequenceWeightingCustom.make        |> List.concat
+                    | EffectiveSequenceWeighting eswList    -> eswList  |> List.map EffectiveSequenceWeightingCustom.make       |> List.concat
+                    | Prior pList                           -> pList    |> List.map PriorCustom.make                            |> List.concat
+                    | SingleSequenceHandling sshList        -> sshList  |> List.map (SingleSequenceHandlingCustom.makeWith m)   |> List.concat
+                    | EValueControl evcList                 -> evcList  |> List.map EValueControlCustom.make                    |> List.concat
+                    | Miscellaneous mList                   -> mList    |> List.map MiscellaneousCustom.make                    |> List.concat
+
+        let runHMMbuildAsync (bcContext:BioContainer.BcContext) (opt:HMMbuildParams list) = 
+            let cmds = (opt |> List.map (HMMbuildParams.makeCmdWith bcContext.Mount))
+            let tp = "hmmbuild"::(cmds |> List.concat)
+
+            printfn "Starting process blastn\r\nparameters:"
+            cmds |> List.iter (fun op -> printfn "\t%s" (String.concat " " op))
+
+            async {
+                    let! res = BioContainer.execAsync bcContext tp           
+                    return res
+ 
+            }
+        
+        let runHMMbuild (bcContext:BioContainer.BcContext) (opt:HMMbuildParams list) = 
+            runHMMbuildAsync bcContext opt
+            |> Async.RunSynchronously
+

From 60b8e5199682762c31e9a33cc03a3441d16c9854 Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Thu, 14 Feb 2019 15:33:33 +0100
Subject: [PATCH 24/74] Add HMMsearch API to HMMER biocontainer API

---
 src/BioFSharp.BioTools/BioFSharp.BioTools.fsx |  20 +-
 src/BioFSharp.BioTools/HMMER.fs               | 475 ++++++++++++++++--
 2 files changed, 456 insertions(+), 39 deletions(-)

diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
index 1b7b03fc..ffea26d0 100644
--- a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsx
@@ -15,6 +15,7 @@
 #load "TargetP.fs"
 #load "Blast.fs"
 #load "ClustalO.fs"
+#load "HMMER.fs"
 
 open System.Threading
 open System.Threading
@@ -474,4 +475,21 @@ let clustalOParamz = [
         ]
 ]
 
-runClustalO clustalContext clustalOParamz
\ No newline at end of file
+runClustalO clustalContext clustalOParamz
+
+open HMMER
+open HMMER.HMMbuild
+
+let HMMERImage =  Docker.ImageName "hmmer"
+
+let hmmerContext = 
+    BioContainer.initBcContextWithMountAsync client HMMERImage @"C:\Users\Kevin\source\repos\CsbScaffold\Docker\data"
+    |> Async.RunSynchronously
+
+let hmmbuildParamz = 
+    [
+        InputMSAFile @"C:\Users\Kevin\source\repos\CsbScaffold\Docker\data\hmmer_testfiles\globins4.sto"
+        OutputHMMFile @"C:\Users\Kevin\source\repos\CsbScaffold\Docker\data\hmmer_testfiles\testOutput.hmm"
+    ]
+
+runHMMbuild hmmerContext hmmbuildParamz
\ No newline at end of file
diff --git a/src/BioFSharp.BioTools/HMMER.fs b/src/BioFSharp.BioTools/HMMER.fs
index b971dda4..5b50045d 100644
--- a/src/BioFSharp.BioTools/HMMER.fs
+++ b/src/BioFSharp.BioTools/HMMER.fs
@@ -7,6 +7,21 @@ module HMMER =
 
     open BioContainer
 
+    //Common parameter types for multiple CLI tools
+    type AlphabetType =
+        ///input alignment is protein sequence data
+        | AminoAcids
+        ///input alignment is DNA sequence data
+        | DNA
+        ///input alignment is RNA sequence data
+        | RNA
+
+        static member make = function
+            | AminoAcids->  ["--amino"]
+            | DNA       ->  ["--dna"]
+            | RNA       ->  ["--rna"]
+
+    ///hmmbuild - construct profiles from multiple sequence alignments
     module HMMbuild =
         //Usage: hmmbuild [-options] <hmmfile_out> <msafile>
 
@@ -15,18 +30,6 @@ module HMMER =
         //  --dna   : input alignment is DNA sequence data
         //  --rna   : input alignment is RNA sequence data
 
-        type AlphabetType =
-            ///input alignment is protein sequence data
-            | AminoAcids
-            ///input alignment is DNA sequence data
-            | DNA
-            ///input alignment is RNA sequence data
-            | RNA
-
-            static member make = function
-                | AminoAcids->  ["--amino"]
-                | DNA       ->  ["--dna"]
-                | RNA       ->  ["--rna"]
 
         ///Alternative model construction strategies:
         //  --fast           : assign cols w/ >= symfrac residues as consensus  [default]
@@ -34,7 +37,7 @@ module HMMER =
         //  --symfrac <x>    : sets sym fraction controlling --fast construction  [0.5]
         //  --fragthresh <x> : if L <= x*alen, tag sequence as a fragment  [0.5]
 
-        type ModelConstructionCustom =
+        type ModelConstructionOptions =
             | Fast
             | Manual
             | SymFraction       of float
@@ -54,7 +57,7 @@ module HMMER =
         //  --wgiven  : use weights as given in MSA file
         //  --wid <x> : for --wblosum: set identity cutoff  [0.62]  (0<=x<=1)
 
-        type RelativeSequenceWeightingCustom =
+        type RelativeSequenceWeightingOptions =
             ///Henikoff position-based weights
             | PositionBased
             ///Gerstein/Sonnhammer/Chothia tree weights
@@ -85,7 +88,7 @@ module HMMER =
         //  --esigma <x> : for --eent: set sigma param to <x>  [45.0]
         //  --eid <x>    : for --eclust: set fractional identity cutoff to <x>  [0.62]
 
-        type EffectiveSequenceWeightingCustom =
+        type EffectiveSequenceWeightingOptions =
             ///adjust eff seq # to achieve relative entropy target
             | EntropyTargeted
             ///for EntropyTargeted: set minimum rel entropy/position to <x>
@@ -117,7 +120,7 @@ module HMMER =
         //  --popen <x>   : force gap open prob. (w/ --singlemx, aa default 0.02, nt 0.031)
         //  --pextend <x> : force gap extend prob. (w/ --singlemx, aa default 0.4, nt 0.75)
 
-        type PriorCustom =
+        type PriorOptions =
             ///don't use any prior; parameters are frequencies
             | NoPrior
             ///use a Laplace +1 prio
@@ -161,7 +164,7 @@ module HMMER =
         //  --singlemx   : use substitution score matrix for single-sequence inputs
         //  --mx <s>     : substitution score matrix (built-in matrices, with --singlemx)
         //  --mxfile <f> : read substitution score matrix from file <f> (with --singlemx)
-        type SingleSequenceHandlingCustom =
+        type SingleSequenceHandlingOptions =
             ///use substitution score matrix for single-sequence inputs
             | UseSubstitutionMatrix
             ///substitution score matrix (built-in matrices, use with UseSubstitutionMatrix)
@@ -190,7 +193,7 @@ module HMMER =
         //  --EfN <n> : number of sequences for Forward exp tail tau fit  [200]  (n>0)
         //  --Eft <x> : tail mass for Forward exponential tail tau fit  [0.04]  (0<x<1)
 
-        type EValueControlCustom = 
+        type EValueControlOptions = 
             ///length of sequences for MSV Gumbel mu fit
             | MSVLength         of int
             ///number of sequences for MSV Gumbel mu fit
@@ -224,7 +227,7 @@ module HMMER =
         //  --w_length <n>     : window length
         //  --maxinsertlen <n> : pretend all inserts are length <= <n>
 
-        type MiscellaneousCustom =
+        type MiscellaneousOptions =
             ///number of parallel CPU workers for multithreads
             | Threads               of int
             ///arrest after start: for attaching debugger to process
@@ -269,21 +272,35 @@ module HMMER =
             ///Specify the alphabet used in the alignment file
             | Alphabet                      of AlphabetType list
             ///Alternative model construction strategies:
-            | ModelConstruction             of ModelConstructionCustom list
+            | ModelConstruction             of ModelConstructionOptions list
             ///Alternative relative sequence weighting strategies
-            | RelativeSequenceWeighting     of RelativeSequenceWeightingCustom list
+            | RelativeSequenceWeighting     of RelativeSequenceWeightingOptions list
             ///Alternative effective sequence weighting strategies
-            | EffectiveSequenceWeighting    of EffectiveSequenceWeightingCustom list
+            | EffectiveSequenceWeighting    of EffectiveSequenceWeightingOptions list
             ///Alternative prior strategies
-            | Prior                         of PriorCustom list
+            | Prior                         of PriorOptions list
             ///Handling single sequence inputs
-            | SingleSequenceHandling        of SingleSequenceHandlingCustom list
+            | SingleSequenceHandling        of SingleSequenceHandlingOptions list
             ///Control of E-value calibration
-            |EValueControl                  of EValueControlCustom list
+            | EValueControl                 of EValueControlOptions list
             ///Other options
-            |Miscellaneous                  of MiscellaneousCustom list
+            | Miscellaneous                 of MiscellaneousOptions list
 
-            static member makeCmd = ()
+            static member makeCmd =
+                function 
+                    | InputMSAFile path                     -> [path]
+                    | OutputHMMFile path                    -> [path]
+                    | Name n                                -> ["-n";n]
+                    | SummaryToFile path                    -> ["-o";path]
+                    | ResaveFile path                       -> ["-O";path]
+                    | Alphabet aList                        -> aList    |> List.map AlphabetType.make |> List.concat
+                    | ModelConstruction mcList              -> mcList   |> List.map ModelConstructionOptions.make            |> List.concat
+                    | RelativeSequenceWeighting rswList     -> rswList  |> List.map RelativeSequenceWeightingOptions.make    |> List.concat
+                    | EffectiveSequenceWeighting eswList    -> eswList  |> List.map EffectiveSequenceWeightingOptions.make   |> List.concat
+                    | Prior pList                           -> pList    |> List.map PriorOptions.make                        |> List.concat
+                    | SingleSequenceHandling sshList        -> sshList  |> List.map SingleSequenceHandlingOptions.make       |> List.concat
+                    | EValueControl evcList                 -> evcList  |> List.map EValueControlOptions.make                |> List.concat
+                    | Miscellaneous mList                   -> mList    |> List.map MiscellaneousOptions.make                |> List.concat
 
             static member makeCmdWith (m:MountInfo) =
                 let cPath p = (MountInfo.containerPathOf m p)
@@ -294,19 +311,39 @@ module HMMER =
                     | SummaryToFile path                    -> ["-o";cPath path]
                     | ResaveFile path                       -> ["-O";cPath path]
                     | Alphabet aList                        -> aList    |> List.map AlphabetType.make |> List.concat
-                    | ModelConstruction mcList              -> mcList   |> List.map ModelConstructionCustom.make                |> List.concat
-                    | RelativeSequenceWeighting rswList     -> rswList  |> List.map RelativeSequenceWeightingCustom.make        |> List.concat
-                    | EffectiveSequenceWeighting eswList    -> eswList  |> List.map EffectiveSequenceWeightingCustom.make       |> List.concat
-                    | Prior pList                           -> pList    |> List.map PriorCustom.make                            |> List.concat
-                    | SingleSequenceHandling sshList        -> sshList  |> List.map (SingleSequenceHandlingCustom.makeWith m)   |> List.concat
-                    | EValueControl evcList                 -> evcList  |> List.map EValueControlCustom.make                    |> List.concat
-                    | Miscellaneous mList                   -> mList    |> List.map MiscellaneousCustom.make                    |> List.concat
+                    | ModelConstruction mcList              -> mcList   |> List.map ModelConstructionOptions.make                |> List.concat
+                    | RelativeSequenceWeighting rswList     -> rswList  |> List.map RelativeSequenceWeightingOptions.make        |> List.concat
+                    | EffectiveSequenceWeighting eswList    -> eswList  |> List.map EffectiveSequenceWeightingOptions.make       |> List.concat
+                    | Prior pList                           -> pList    |> List.map PriorOptions.make                            |> List.concat
+                    | SingleSequenceHandling sshList        -> sshList  |> List.map (SingleSequenceHandlingOptions.makeWith m)   |> List.concat
+                    | EValueControl evcList                 -> evcList  |> List.map EValueControlOptions.make                    |> List.concat
+                    | Miscellaneous mList                   -> mList    |> List.map MiscellaneousOptions.make                    |> List.concat
 
         let runHMMbuildAsync (bcContext:BioContainer.BcContext) (opt:HMMbuildParams list) = 
-            let cmds = (opt |> List.map (HMMbuildParams.makeCmdWith bcContext.Mount))
-            let tp = "hmmbuild"::(cmds |> List.concat)
-
-            printfn "Starting process blastn\r\nparameters:"
+            //Usage: hmmbuild [-options] <hmmfile_out> <msafile> -> filter for in/out and move them to the end
+            let msa     = 
+                opt 
+                |> List.filter (fun p -> match p with |InputMSAFile _ -> true |_ -> false)
+                |> fun x -> if List.isEmpty x then
+                                failwith "no input sequence given"
+                            else 
+                                HMMbuildParams.makeCmdWith bcContext.Mount x.[0]
+
+            let hmm     = 
+                opt 
+                |> List.filter (fun p -> match p with |OutputHMMFile _ -> true |_ -> false)
+                |> fun x -> if List.isEmpty x then
+                                failwith "no output sequence given"
+                            else 
+                                HMMbuildParams.makeCmdWith bcContext.Mount x.[0]
+
+            let options = opt |> List.filter (fun p -> match p with |InputMSAFile _ |OutputHMMFile _ -> false |_ -> true)
+            let cmds = (options |> List.map (HMMbuildParams.makeCmdWith bcContext.Mount))
+            let tp = ("hmmbuild"::(cmds |> List.concat))@hmm@msa
+
+            printfn "Starting process hmmbuildn\r\nparameters:"
+            printfn "%s" msa.[0]
+            printfn "%s" hmm.[0]
             cmds |> List.iter (fun op -> printfn "\t%s" (String.concat " " op))
 
             async {
@@ -319,3 +356,365 @@ module HMMER =
             runHMMbuildAsync bcContext opt
             |> Async.RunSynchronously
 
+    ///hmmalign - align sequences to a profile
+    module HMMalign =
+        //Usage: hmmalign [-options] <hmmfile> <seqfile>
+
+        //Basic options:
+        //  -h     : show brief help on version and usage
+        //  -o <f> : output alignment to file <f>, not stdout
+
+        //Less common options:
+        //  --mapali <f>    : include alignment in file <f> (same ali that HMM came from)
+        //  --trim          : trim terminal tails of nonaligned residues from alignment
+        //  --amino         : assert <seqfile>, <hmmfile> both protein: no autodetection
+        //  --dna           : assert <seqfile>, <hmmfile> both DNA: no autodetection
+        //  --rna           : assert <seqfile>, <hmmfile> both RNA: no autodetection
+        //  --informat <s>  : assert <seqfile> is in format <s>: no autodetection
+        //  --outformat <s> : output alignment in format <s>  [Stockholm]
+
+        type HMMalignParams =
+            ///HMM input file
+            | InputHMMFile          of string
+            ///Input sequence file to align.
+            ///Sequence input formats include: FASTA, EMBL, GenBank, UniProt
+            | InputSequenceFile     of string
+            ///output alignment to file not stdout
+            ///Alignment output formats include: Stockholm, Pfam, A2M, PSIBLAST
+            | SummaryToFile         of string
+            ///assert alphabet to both input hmm and seqfile
+            | Alphabet              of AlphabetType list
+            ///assert <seqfile> is in format <s>: no autodetection
+            | SequenceFileFormat    of string
+            ///output alignment in format <s>
+            | OutFormat             of string
+            ///trim terminal tails of nonaligned residues from alignment
+            | Trim
+            ///include alignment in file <f> (same ali that HMM came from)
+            | MapAlignmentToFile    of string
+
+            static member makeCmd = function
+                | InputHMMFile path         -> [path]
+                | InputSequenceFile path    -> [path]
+                | SummaryToFile path        -> ["-o";path]
+                | Alphabet aList            -> aList |> List.map AlphabetType.make |> List.concat
+                | SequenceFileFormat f      -> ["--informat" ;f]
+                | OutFormat f               -> ["--outformat" ;f]
+                | Trim                      -> ["--trim"]
+                | MapAlignmentToFile path   -> ["--mapali"; path]
+
+            static member makeCmdWith (m:MountInfo) =
+                let cPath p = (MountInfo.containerPathOf m p)
+                function
+                | InputHMMFile path         -> [cPath path]
+                | InputSequenceFile path    -> [cPath path]
+                | SummaryToFile path        -> ["-o";cPath path]
+                | Alphabet aList            -> aList |> List.map AlphabetType.make |> List.concat
+                | SequenceFileFormat f      -> ["--informat" ;f]
+                | OutFormat f               -> ["--outformat" ;f]
+                | Trim                      -> ["--trim"]
+                | MapAlignmentToFile path   -> ["--mapali"; cPath path]
+
+
+
+        let runHMMalignAsync (bcContext:BioContainer.BcContext) (opt:HMMalignParams list) = 
+            //Usage: hmmbuild [-options] <hmmfile_out> <msafile> -> filter for in/out and move them to the end
+            let hmm     = 
+                opt 
+                |> List.filter (fun p -> match p with |InputHMMFile _ -> true |_ -> false)
+                |> fun x -> if List.isEmpty x then
+                                failwith "no input hmm given"
+                            else 
+                                HMMalignParams.makeCmdWith bcContext.Mount x.[0]
+
+            let seqFile     = 
+                opt 
+                |> List.filter (fun p -> match p with |InputSequenceFile _ -> true |_ -> false)
+                |> fun x -> if List.isEmpty x then
+                                failwith "no input sequence file given"
+                            else 
+                                HMMalignParams.makeCmdWith bcContext.Mount x.[0]
+
+            let options = opt |> List.filter (fun p -> match p with |InputHMMFile _ |InputSequenceFile _ -> false |_ -> true)
+            let cmds = (options |> List.map (HMMalignParams.makeCmdWith bcContext.Mount))
+            let tp = ("hmmalign"::(cmds |> List.concat))@hmm@seqFile
+
+            printfn "Starting process hmmalignn\r\nparameters:"
+            printfn "%s" hmm.[0]
+            printfn "%s" seqFile.[0]
+            cmds |> List.iter (fun op -> printfn "\t%s" (String.concat " " op))
+
+            async {
+                    let! res = BioContainer.execAsync bcContext tp           
+                    return res
+ 
+            }
+        ///Perform a multiple sequence alignment of all the sequences in seqfile by aligning
+        ///them individually to the profile HMM in hmmfile. The new alignment is output to
+        ///stdout.
+        let runHMMalign (bcContext:BioContainer.BcContext) (opt:HMMalignParams list) =
+            runHMMalignAsync bcContext opt
+            |> Async.RunSynchronously
+
+    ///hmmsearch - search profile(s) against a sequence database
+    module HMMsearch =
+        
+        ///Options directing output:
+        //  -o <f>           : direct output to file <f>, not stdout
+        //  -A <f>           : save multiple alignment of all hits to file <f>
+        //  --tblout <f>     : save parseable table of per-sequence hits to file <f>
+        //  --domtblout <f>  : save parseable table of per-domain hits to file <f>
+        //  --pfamtblout <f> : save table of hits and domains to file, in Pfam format <f>
+        //  --acc            : prefer accessions over names in output
+        //  --noali          : don't output alignments, so output is smaller
+        //  --notextw        : unlimit ASCII text output line width
+        //  --textw <n>      : set max width of ASCII text output lines  [120]  (n>=120)
+
+        type OutputDirectionsOptions =
+            ///direct output to file <f>, not stdout
+            | OutputToFile              of string
+            ///save multiple alignment of all hits to file <f>
+            | AllHitsToFile             of string
+            ///save parseable table of per-sequence hits to file <f>
+            | HitsToPerSequenceTable    of string
+            ///save parseable table of per-domain hits to file <f>
+            | HitsToPerDomainTable      of string
+            ///save table of hits and domains to file, in Pfam format <f>
+            | HitsToPfam                of string
+            ///prefer accessions over names in output
+            | PreferAccessionsOverNames
+            ///don't output alignments, so output is smaller
+            | NoAlignments
+            ///unlimit ASCII text output line width
+            | UnlimitedTextLineWidth
+            ///set max width of ASCII text output lines
+            | MaxTextLineWidth          of int
+
+            static member make = 
+                function
+                | OutputToFile path             -> ["-o"; path]
+                | AllHitsToFile path            -> ["-A"; path]
+                | HitsToPerSequenceTable path   -> ["--tblout"; path]
+                | HitsToPerDomainTable path     -> ["--domtblout"; path]
+                | HitsToPfam path               -> ["--pfamtblout"; path]
+                | PreferAccessionsOverNames     -> ["--acc"]
+                | NoAlignments                  -> ["--noali"]
+                | UnlimitedTextLineWidth        -> ["--notextw "]
+                | MaxTextLineWidth lw           -> ["--textw"]
+
+            static member makeWith (m:MountInfo) =
+                let cPath p = (MountInfo.containerPathOf m p)
+                function
+                | OutputToFile path             -> ["-o"; cPath path]
+                | AllHitsToFile path            -> ["-A"; cPath path]
+                | HitsToPerSequenceTable path   -> ["--tblout"; cPath path]
+                | HitsToPerDomainTable path     -> ["--domtblout"; cPath path]
+                | HitsToPfam path               -> ["--pfamtblout"; cPath path]
+                | PreferAccessionsOverNames     -> ["--acc"]
+                | NoAlignments                  -> ["--noali"]
+                | UnlimitedTextLineWidth        -> ["--notextw "]
+                | MaxTextLineWidth lw           -> ["--textw"]
+
+        ///Options controlling reporting thresholds:
+        //  -E <x>     : report sequences <= this E-value threshold in output  [10.0]  (x>0)
+        //  -T <x>     : report sequences >= this score threshold in output
+        //  --domE <x> : report domains <= this E-value threshold in output  [10.0]  (x>0)
+        //  --domT <x> : report domains >= this score cutoff in output
+
+        type ReportingThresholdOptions =
+            ///report sequences <= this E-value threshold in output
+            | MaxSequenceEvalue of float
+            ///report sequences >= this score threshold in output
+            | MinSequenceScore  of float
+            ///report domains <= this E-value threshold in output
+            | MaxDomainEvalue   of float
+            ///report domains >= this score cutoff in output
+            | MinDomainScore    of float
+
+            static member make = 
+                function
+                | MaxSequenceEvalue t   -> ["-E"; string t]
+                | MinSequenceScore  t   -> ["-T"; string t]
+                | MaxDomainEvalue   t   -> ["--domE"; string t]
+                | MinDomainScore    t   -> ["--domT"; string t]
+
+        ///Options controlling inclusion (significance) thresholds:
+        //  --incE <x>    : consider sequences <= this E-value threshold as significant
+        //  --incT <x>    : consider sequences >= this score threshold as significant
+        //  --incdomE <x> : consider domains <= this E-value threshold as significant
+        //  --incdomT <x> : consider domains >= this score threshold as significant
+
+        type InclusionThresholdOptions =
+            ///consider sequences <= this E-value threshold as significant
+            | MaxSequenceEvalue of float
+            ///consider sequences >= this score threshold as significant 
+            | MinSequenceScore  of float
+            ///consider domains <= this E-value threshold as significant
+            | MaxDomainEvalue   of float
+            ///consider domains >= this score threshold as significant
+            | MinDomainScore    of float
+
+            static member make = 
+                function
+                | MaxSequenceEvalue t   -> ["-incE"; string t]
+                | MinSequenceScore  t   -> ["-incT"; string t]
+                | MaxDomainEvalue   t   -> ["--incdomE"; string t]
+                | MinDomainScore    t   -> ["--incdomT"; string t]
+        
+        ///Options controlling model-specific thresholding:
+        //  --cut_ga : use profile's GA gathering cutoffs to set all thresholding
+        //  --cut_nc : use profile's NC noise cutoffs to set all thresholding
+        //  --cut_tc : use profile's TC trusted cutoffs to set all thresholding
+
+        type ModelSpecificThresholdOptions =
+            ///use profile's GA gathering cutoffs to set all thresholding
+            | GatheringCutoff
+            ///use profile's NC noise cutoffs to set all thresholding
+            | NoiseCutoff
+            ///use profile's TC trusted cutoffs to set all thresholding
+            | TrustedCutoff
+
+            static member make =
+                function
+                | GatheringCutoff   -> ["--cut_ga"]
+                | NoiseCutoff       -> ["--cut_nc"]
+                | TrustedCutoff     -> ["--cut_tc"]
+
+        ///Options controlling acceleration heuristics:
+        //  --max    : Turn all heuristic filters off (less speed, more power)
+        //  --F1 <x> : Stage 1 (MSV) threshold: promote hits w/ P <= F1  [0.02]
+        //  --F2 <x> : Stage 2 (Vit) threshold: promote hits w/ P <= F2  [1e-3]
+        //  --F3 <x> : Stage 3 (Fwd) threshold: promote hits w/ P <= F3  [1e-5]
+        //  --nobias : turn off composition bias filter
+
+        type AccelerationHeuristicsOptions =
+            ///Turn all heuristic filters off (less speed, more power)
+            | NoFilters
+            ///Stage 1 (MSV) threshold: promote hits w/ P <= F1
+            | MSVThreshold  of float
+            ///Stage 2 (Vit) threshold: promote hits w/ P <= F2
+            | VitThreshold  of float
+            ///Stage 3 (Fwd) threshold: promote hits w/ P <= F3
+            | FwdThreshold  of float 
+            ///turn off composition bias filter
+            | NoBiasFilter
+
+            static member make =
+                function
+                | NoFilters     -> ["max"]
+                | MSVThreshold t-> ["F1"; string t]
+                | VitThreshold t-> ["F2"; string t]
+                | FwdThreshold t-> ["F3"; string t]
+                | NoBiasFilter  -> ["nobias"]
+
+        ///Other expert options:
+        //  --nonull2     : turn off biased composition score corrections
+        //  -Z <x>        : set # of comparisons done, for E-value calculation
+        //  --domZ <x>    : set # of significant seqs, for domain E-value calculation
+        //  --seed <n>    : set RNG seed to <n> (if 0: one-time arbitrary seed)  [42]
+        //  --tformat <s> : assert target <seqfile> is in format <s>: no autodetection
+        //  --cpu <n>     : number of parallel CPU workers to use for multithreads
+
+        type MiscellaneousOptions =
+            ///turn off biased composition score corrections
+            | TurnOffBiasedScoreCorrections
+            ///set # of comparisons done, for E-value calculation
+            | EValueComparisons     of int
+            ///set # of significant seqs, for domain E-value calculation
+            | NumberOfSigSeqs       of int
+            ///set RNG seed to <n> (if 0: one-time arbitrary seed)
+            | RNGSeed               of int
+            ///assert target <seqfile> is in format <s>: no autodetection
+            | SequenceFileFormat    of string
+            ///number of parallel CPU workers to use for multithreads
+            | Threads               of int   
+            
+            static member make =
+                function
+                | TurnOffBiasedScoreCorrections -> ["--nonull2"]
+                | EValueComparisons n           -> ["-Z"; string n]
+                | NumberOfSigSeqs n             -> ["--domZ"; string n]
+                | RNGSeed s                     -> ["--seed"; string s]
+                | SequenceFileFormat f          -> ["--tformat"; f]
+                | Threads t                     -> ["--cpu"; string t]
+
+        type HMMsearchParams =
+            /// Input HMM file containing query profiles to search for
+            | InputHMMFile              of string
+            /// Input sequence database to search query profiles in
+            | SequenceDB                of string
+            ///Options directing output
+            | OutputDirections          of OutputDirectionsOptions list
+            ///Options controlling reporting thresholds
+            | ReportingThreshold        of ReportingThresholdOptions list
+            ///Options controlling inclusion (significance) thresholds
+            | InclusionThreshold        of InclusionThresholdOptions list
+            ///Options controlling model-specific thresholding
+            | ModelSpecificThreshold    of ModelSpecificThresholdOptions list
+            ///Options controlling acceleration heuristics
+            | AccelerationHeuristics    of AccelerationHeuristicsOptions list
+            ///Other expert options
+            | Miscellaneous             of MiscellaneousOptions list
+
+            static member makeCMD = 
+                function
+                | InputHMMFile path                 -> [path]
+                | SequenceDB path                   -> [path]
+                | OutputDirections odList           -> odList |> List.map OutputDirectionsOptions.make          |> List.concat
+                | ReportingThreshold rtList         -> rtList |> List.map ReportingThresholdOptions.make        |> List.concat
+                | InclusionThreshold itList         -> itList |> List.map InclusionThresholdOptions.make        |> List.concat
+                | ModelSpecificThreshold mstList    -> mstList|> List.map ModelSpecificThresholdOptions.make    |> List.concat
+                | AccelerationHeuristics ahList     -> ahList |> List.map AccelerationHeuristicsOptions.make    |> List.concat
+                | Miscellaneous mList               -> mList  |> List.map MiscellaneousOptions.make             |> List.concat
+
+            static member makeCmdWith (m:MountInfo) =
+                let cPath p = (MountInfo.containerPathOf m p)
+                function
+                | InputHMMFile path                 -> [cPath path]
+                | SequenceDB path                   -> [cPath path]
+                | OutputDirections odList           -> odList |> List.map (OutputDirectionsOptions.makeWith m)  |> List.concat
+                | ReportingThreshold rtList         -> rtList |> List.map ReportingThresholdOptions.make        |> List.concat
+                | InclusionThreshold itList         -> itList |> List.map InclusionThresholdOptions.make        |> List.concat
+                | ModelSpecificThreshold mstList    -> mstList|> List.map ModelSpecificThresholdOptions.make    |> List.concat
+                | AccelerationHeuristics ahList     -> ahList |> List.map AccelerationHeuristicsOptions.make    |> List.concat
+                | Miscellaneous mList               -> mList  |> List.map MiscellaneousOptions.make             |> List.concat
+            //Usage: hmmsearch [options] <hmmfile> <seqdb>
+
+        let runHMMsearchAsync (bcContext:BioContainer.BcContext) (opt:HMMsearchParams list) = 
+            //Usage: hmmbuild [-options] <hmmfile_out> <msafile> -> filter for in/out and move them to the end
+            let hmm     = 
+                opt 
+                |> List.filter (fun p -> match p with |InputHMMFile _ -> true |_ -> false)
+                |> fun x -> if List.isEmpty x then
+                                failwith "no input hmm given"
+                            else 
+                                HMMsearchParams.makeCmdWith bcContext.Mount x.[0]
+
+            let seqDB     = 
+                opt 
+                |> List.filter (fun p -> match p with |SequenceDB _ -> true |_ -> false)
+                |> fun x -> if List.isEmpty x then
+                                failwith "no input sequence file given"
+                            else 
+                                HMMsearchParams.makeCmdWith bcContext.Mount x.[0]
+
+            let options = opt |> List.filter (fun p -> match p with |InputHMMFile _ |SequenceDB _ -> false |_ -> true)
+            let cmds = (options |> List.map (HMMsearchParams.makeCmdWith bcContext.Mount))
+            let tp = ("hmmalign"::(cmds |> List.concat))@hmm@seqDB
+
+            printfn "Starting process hmmalignn\r\nparameters:"
+            printfn "%s" hmm.[0]
+            printfn "%s" seqDB.[0]
+            cmds |> List.iter (fun op -> printfn "\t%s" (String.concat " " op))
+
+            async {
+                    let! res = BioContainer.execAsync bcContext tp           
+                    return res
+ 
+            }
+        ///Perform a multiple sequence alignment of all the sequences in seqfile by aligning
+        ///them individually to the profile HMM in hmmfile. The new alignment is output to
+        ///stdout.
+        let runHMMalign (bcContext:BioContainer.BcContext) (opt:HMMsearchParams list) =
+            runHMMsearchAsync bcContext opt
+            |> Async.RunSynchronously
\ No newline at end of file

From 56706589262f47035753b02d07b1dbface6f965d Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Fri, 15 Feb 2019 19:29:32 +0100
Subject: [PATCH 25/74] Add HMMscan API for HMMER biocontainer API

---
 src/BioFSharp.BioTools/HMMER.fs | 313 ++++++++++++++++++++++----------
 1 file changed, 222 insertions(+), 91 deletions(-)

diff --git a/src/BioFSharp.BioTools/HMMER.fs b/src/BioFSharp.BioTools/HMMER.fs
index 5b50045d..2dcb40da 100644
--- a/src/BioFSharp.BioTools/HMMER.fs
+++ b/src/BioFSharp.BioTools/HMMER.fs
@@ -21,6 +21,97 @@ module HMMER =
             | DNA       ->  ["--dna"]
             | RNA       ->  ["--rna"]
 
+    ///Options controlling reporting thresholds:
+    //  -E <x>     : report sequences <= this E-value threshold in output  [10.0]  (x>0)
+    //  -T <x>     : report sequences >= this score threshold in output
+    //  --domE <x> : report domains <= this E-value threshold in output  [10.0]  (x>0)
+    //  --domT <x> : report domains >= this score cutoff in output
+
+    type ReportingThresholdOptions =
+        ///report sequences <= this E-value threshold in output
+        | MaxSequenceEvalue of float
+        ///report sequences >= this score threshold in output
+        | MinSequenceScore  of float
+        ///report domains <= this E-value threshold in output
+        | MaxDomainEvalue   of float
+        ///report domains >= this score cutoff in output
+        | MinDomainScore    of float
+
+        static member make = 
+            function
+            | MaxSequenceEvalue t   -> ["-E"; string t]
+            | MinSequenceScore  t   -> ["-T"; string t]
+            | MaxDomainEvalue   t   -> ["--domE"; string t]
+            | MinDomainScore    t   -> ["--domT"; string t]
+
+    ///Options controlling inclusion (significance) thresholds:
+    //  --incE <x>    : consider sequences <= this E-value threshold as significant
+    //  --incT <x>    : consider sequences >= this score threshold as significant
+    //  --incdomE <x> : consider domains <= this E-value threshold as significant
+    //  --incdomT <x> : consider domains >= this score threshold as significant
+
+    type InclusionThresholdOptions =
+        ///consider sequences <= this E-value threshold as significant
+        | MaxSequenceEvalue of float
+        ///consider sequences >= this score threshold as significant 
+        | MinSequenceScore  of float
+        ///consider domains <= this E-value threshold as significant
+        | MaxDomainEvalue   of float
+        ///consider domains >= this score threshold as significant
+        | MinDomainScore    of float
+
+        static member make = 
+            function
+            | MaxSequenceEvalue t   -> ["-incE"; string t]
+            | MinSequenceScore  t   -> ["-incT"; string t]
+            | MaxDomainEvalue   t   -> ["--incdomE"; string t]
+            | MinDomainScore    t   -> ["--incdomT"; string t]
+        
+    ///Options controlling model-specific thresholding:
+    //  --cut_ga : use profile's GA gathering cutoffs to set all thresholding
+    //  --cut_nc : use profile's NC noise cutoffs to set all thresholding
+    //  --cut_tc : use profile's TC trusted cutoffs to set all thresholding
+
+    type ModelSpecificThresholdOptions =
+        ///use profile's GA gathering cutoffs to set all thresholding
+        | GatheringCutoff
+        ///use profile's NC noise cutoffs to set all thresholding
+        | NoiseCutoff
+        ///use profile's TC trusted cutoffs to set all thresholding
+        | TrustedCutoff
+
+        static member make =
+            function
+            | GatheringCutoff   -> ["--cut_ga"]
+            | NoiseCutoff       -> ["--cut_nc"]
+            | TrustedCutoff     -> ["--cut_tc"]
+
+    ///Options controlling acceleration heuristics:
+    //  --max    : Turn all heuristic filters off (less speed, more power)
+    //  --F1 <x> : Stage 1 (MSV) threshold: promote hits w/ P <= F1  [0.02]
+    //  --F2 <x> : Stage 2 (Vit) threshold: promote hits w/ P <= F2  [1e-3]
+    //  --F3 <x> : Stage 3 (Fwd) threshold: promote hits w/ P <= F3  [1e-5]
+    //  --nobias : turn off composition bias filter
+
+    type AccelerationHeuristicsOptions =
+        ///Turn all heuristic filters off (less speed, more power)
+        | NoFilters
+        ///Stage 1 (MSV) threshold: promote hits w/ P <= F1
+        | MSVThreshold  of float
+        ///Stage 2 (Vit) threshold: promote hits w/ P <= F2
+        | VitThreshold  of float
+        ///Stage 3 (Fwd) threshold: promote hits w/ P <= F3
+        | FwdThreshold  of float 
+        ///turn off composition bias filter
+        | NoBiasFilter
+
+        static member make =
+            function
+            | NoFilters     -> ["max"]
+            | MSVThreshold t-> ["F1"; string t]
+            | VitThreshold t-> ["F2"; string t]
+            | FwdThreshold t-> ["F3"; string t]
+            | NoBiasFilter  -> ["nobias"]
     ///hmmbuild - construct profiles from multiple sequence alignments
     module HMMbuild =
         //Usage: hmmbuild [-options] <hmmfile_out> <msafile>
@@ -515,97 +606,7 @@ module HMMER =
                 | UnlimitedTextLineWidth        -> ["--notextw "]
                 | MaxTextLineWidth lw           -> ["--textw"]
 
-        ///Options controlling reporting thresholds:
-        //  -E <x>     : report sequences <= this E-value threshold in output  [10.0]  (x>0)
-        //  -T <x>     : report sequences >= this score threshold in output
-        //  --domE <x> : report domains <= this E-value threshold in output  [10.0]  (x>0)
-        //  --domT <x> : report domains >= this score cutoff in output
-
-        type ReportingThresholdOptions =
-            ///report sequences <= this E-value threshold in output
-            | MaxSequenceEvalue of float
-            ///report sequences >= this score threshold in output
-            | MinSequenceScore  of float
-            ///report domains <= this E-value threshold in output
-            | MaxDomainEvalue   of float
-            ///report domains >= this score cutoff in output
-            | MinDomainScore    of float
-
-            static member make = 
-                function
-                | MaxSequenceEvalue t   -> ["-E"; string t]
-                | MinSequenceScore  t   -> ["-T"; string t]
-                | MaxDomainEvalue   t   -> ["--domE"; string t]
-                | MinDomainScore    t   -> ["--domT"; string t]
-
-        ///Options controlling inclusion (significance) thresholds:
-        //  --incE <x>    : consider sequences <= this E-value threshold as significant
-        //  --incT <x>    : consider sequences >= this score threshold as significant
-        //  --incdomE <x> : consider domains <= this E-value threshold as significant
-        //  --incdomT <x> : consider domains >= this score threshold as significant
-
-        type InclusionThresholdOptions =
-            ///consider sequences <= this E-value threshold as significant
-            | MaxSequenceEvalue of float
-            ///consider sequences >= this score threshold as significant 
-            | MinSequenceScore  of float
-            ///consider domains <= this E-value threshold as significant
-            | MaxDomainEvalue   of float
-            ///consider domains >= this score threshold as significant
-            | MinDomainScore    of float
-
-            static member make = 
-                function
-                | MaxSequenceEvalue t   -> ["-incE"; string t]
-                | MinSequenceScore  t   -> ["-incT"; string t]
-                | MaxDomainEvalue   t   -> ["--incdomE"; string t]
-                | MinDomainScore    t   -> ["--incdomT"; string t]
         
-        ///Options controlling model-specific thresholding:
-        //  --cut_ga : use profile's GA gathering cutoffs to set all thresholding
-        //  --cut_nc : use profile's NC noise cutoffs to set all thresholding
-        //  --cut_tc : use profile's TC trusted cutoffs to set all thresholding
-
-        type ModelSpecificThresholdOptions =
-            ///use profile's GA gathering cutoffs to set all thresholding
-            | GatheringCutoff
-            ///use profile's NC noise cutoffs to set all thresholding
-            | NoiseCutoff
-            ///use profile's TC trusted cutoffs to set all thresholding
-            | TrustedCutoff
-
-            static member make =
-                function
-                | GatheringCutoff   -> ["--cut_ga"]
-                | NoiseCutoff       -> ["--cut_nc"]
-                | TrustedCutoff     -> ["--cut_tc"]
-
-        ///Options controlling acceleration heuristics:
-        //  --max    : Turn all heuristic filters off (less speed, more power)
-        //  --F1 <x> : Stage 1 (MSV) threshold: promote hits w/ P <= F1  [0.02]
-        //  --F2 <x> : Stage 2 (Vit) threshold: promote hits w/ P <= F2  [1e-3]
-        //  --F3 <x> : Stage 3 (Fwd) threshold: promote hits w/ P <= F3  [1e-5]
-        //  --nobias : turn off composition bias filter
-
-        type AccelerationHeuristicsOptions =
-            ///Turn all heuristic filters off (less speed, more power)
-            | NoFilters
-            ///Stage 1 (MSV) threshold: promote hits w/ P <= F1
-            | MSVThreshold  of float
-            ///Stage 2 (Vit) threshold: promote hits w/ P <= F2
-            | VitThreshold  of float
-            ///Stage 3 (Fwd) threshold: promote hits w/ P <= F3
-            | FwdThreshold  of float 
-            ///turn off composition bias filter
-            | NoBiasFilter
-
-            static member make =
-                function
-                | NoFilters     -> ["max"]
-                | MSVThreshold t-> ["F1"; string t]
-                | VitThreshold t-> ["F2"; string t]
-                | FwdThreshold t-> ["F3"; string t]
-                | NoBiasFilter  -> ["nobias"]
 
         ///Other expert options:
         //  --nonull2     : turn off biased composition score corrections
@@ -717,4 +718,134 @@ module HMMER =
         ///stdout.
         let runHMMalign (bcContext:BioContainer.BcContext) (opt:HMMsearchParams list) =
             runHMMsearchAsync bcContext opt
-            |> Async.RunSynchronously
\ No newline at end of file
+            |> Async.RunSynchronously
+
+    ///hmmscan - search sequence(s) against a profile database
+    module HMMscan =
+        
+    //Usage: hmmscan [-options] <hmmdb> <seqfile>
+
+        ///Options controlling output:
+        //  -o <f>           : direct output to file <f>, not stdout
+        //  --tblout <f>     : save parseable table of per-sequence hits to file <f>
+        //  --domtblout <f>  : save parseable table of per-domain hits to file <f>
+        //  --pfamtblout <f> : save table of hits and domains to file, in Pfam format <f>
+        //  --acc            : prefer accessions over names in output
+        //  --noali          : don't output alignments, so output is smaller
+        //  --notextw        : unlimit ASCII text output line width
+        //  --textw <n>      : set max width of ASCII text output lines  [120]  (n>=120)
+
+        //TO-DO: maybe unify overlap with output direcction options of other hmmer functions
+        type OutputDirectionsOptions =
+            ///direct output to file <f>, not stdout
+            | OutputToFile              of string
+            ///save parseable table of per-sequence hits to file <f>
+            | HitsToPerSequenceTable    of string
+            ///save parseable table of per-domain hits to file <f>
+            | HitsToPerDomainTable      of string
+            ///save table of hits and domains to file, in Pfam format <f>
+            | HitsToPfam                of string
+            ///prefer accessions over names in output
+            | PreferAccessionsOverNames
+            ///don't output alignments, so output is smaller
+            | NoAlignments
+            ///unlimit ASCII text output line width
+            | UnlimitedTextLineWidth
+            ///set max width of ASCII text output lines
+            | MaxTextLineWidth          of int
+
+            static member make = 
+                function
+                | OutputToFile path             -> ["-o"; path]
+                | HitsToPerSequenceTable path   -> ["--tblout"; path]
+                | HitsToPerDomainTable path     -> ["--domtblout"; path]
+                | HitsToPfam path               -> ["--pfamtblout"; path]
+                | PreferAccessionsOverNames     -> ["--acc"]
+                | NoAlignments                  -> ["--noali"]
+                | UnlimitedTextLineWidth        -> ["--notextw "]
+                | MaxTextLineWidth lw           -> ["--textw"]
+
+            static member makeWith (m:MountInfo) =
+                let cPath p = (MountInfo.containerPathOf m p)
+                function
+                | OutputToFile path             -> ["-o"; cPath path]
+                | HitsToPerSequenceTable path   -> ["--tblout"; cPath path]
+                | HitsToPerDomainTable path     -> ["--domtblout"; cPath path]
+                | HitsToPfam path               -> ["--pfamtblout"; cPath path]
+                | PreferAccessionsOverNames     -> ["--acc"]
+                | NoAlignments                  -> ["--noali"]
+                | UnlimitedTextLineWidth        -> ["--notextw "]
+                | MaxTextLineWidth lw           -> ["--textw"]
+
+        ///Other expert options:
+        //    --nonull2     : turn off biased composition score corrections
+        //    -Z <x>        : set # of comparisons done, for E-value calculation
+        //    --domZ <x>    : set # of significant seqs, for domain E-value calculation
+        //    --seed <n>    : set RNG seed to <n> (if 0: one-time arbitrary seed)  [42]
+        //    --qformat <s> : assert input <seqfile> is in format <s>: no autodetection
+        //    --daemon      : run program as a daemon
+        //    --cpu <n>     : number of parallel CPU workers to use for multithreads
+    
+        type MiscellaneousOptions =
+            ///turn off biased composition score corrections
+            | TurnOffBiasedScoreCorrections
+            ///set # of comparisons done, for E-value calculation
+            | EValueComparisons     of int
+            ///set # of significant seqs, for domain E-value calculation
+            | NumberOfSigSeqs       of int
+            ///set RNG seed to <n> (if 0: one-time arbitrary seed)
+            | RNGSeed               of int
+            ///assert target <seqfile> is in format <s>: no autodetection
+            | SequenceFileFormat    of string
+            ///number of parallel CPU workers to use for multithreads
+            | Threads               of int   
+            ///run program as a daemon
+            | RunAsDaemon
+            
+            static member make =
+                function
+                | TurnOffBiasedScoreCorrections -> ["--nonull2"]
+                | EValueComparisons n           -> ["-Z"; string n]
+                | NumberOfSigSeqs n             -> ["--domZ"; string n]
+                | RNGSeed s                     -> ["--seed"; string s]
+                | SequenceFileFormat f          -> ["--qformat"; f]
+                | Threads t                     -> ["--cpu"; string t]
+                | RunAsDaemon                   -> ["--daemon"]
+
+
+        type HMMscanParams =
+            | InputHMMDB                 of string
+            | InputSequenceFile          of string
+            | OutputDirections           of OutputDirectionsOptions list
+            ///Options controlling reporting thresholds
+            | ReportingThreshold        of ReportingThresholdOptions list
+            ///Options controlling inclusion (significance) thresholds
+            | InclusionThreshold        of InclusionThresholdOptions list
+            ///Options controlling model-specific thresholding
+            | ModelSpecificThreshold    of ModelSpecificThresholdOptions list
+            ///Options controlling acceleration heuristics
+            | AccelerationHeuristics    of AccelerationHeuristicsOptions list
+            ///Other expert options
+            | Miscellaneous             of MiscellaneousOptions list
+
+            static member makeCmd = function
+                | InputHMMDB path               -> [path]
+                | InputSequenceFile path        -> [path]
+                | OutputDirections pList        -> pList |> List.map OutputDirectionsOptions.make         |> List.concat
+                | ReportingThreshold pList      -> pList |> List.map ReportingThresholdOptions.make       |> List.concat
+                | InclusionThreshold pList      -> pList |> List.map InclusionThresholdOptions.make       |> List.concat
+                | ModelSpecificThreshold pList  -> pList |> List.map ModelSpecificThresholdOptions.make   |> List.concat
+                | AccelerationHeuristics pList  -> pList |> List.map AccelerationHeuristicsOptions.make   |> List.concat
+                | Miscellaneous   pList         -> pList |> List.map MiscellaneousOptions.make            |> List.concat
+
+            static member makeCmdWith (m:MountInfo) =
+                let cPath p = (MountInfo.containerPathOf m p)
+                function
+                | InputHMMDB path               -> [cPath path]
+                | InputSequenceFile path        -> [cPath path]
+                | OutputDirections pList        -> pList |> List.map (OutputDirectionsOptions.makeWith m) |> List.concat
+                | ReportingThreshold pList      -> pList |> List.map ReportingThresholdOptions.make       |> List.concat
+                | InclusionThreshold pList      -> pList |> List.map InclusionThresholdOptions.make       |> List.concat
+                | ModelSpecificThreshold pList  -> pList |> List.map ModelSpecificThresholdOptions.make   |> List.concat
+                | AccelerationHeuristics pList  -> pList |> List.map AccelerationHeuristicsOptions.make   |> List.concat
+                | Miscellaneous   pList         -> pList |> List.map MiscellaneousOptions.make            |> List.concat
\ No newline at end of file

From 955398a3bfbb8f0b99f39a365f3687c2b85b885c Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Sat, 16 Feb 2019 12:10:48 +0100
Subject: [PATCH 26/74] Add hmmpress and hmmconvert APIs to HMMER biocontainer
 API

---
 src/BioFSharp.BioTools/HMMER.fs | 187 ++++++++++++++++++++++++++++++--
 1 file changed, 177 insertions(+), 10 deletions(-)

diff --git a/src/BioFSharp.BioTools/HMMER.fs b/src/BioFSharp.BioTools/HMMER.fs
index 2dcb40da..c8305471 100644
--- a/src/BioFSharp.BioTools/HMMER.fs
+++ b/src/BioFSharp.BioTools/HMMER.fs
@@ -3,6 +3,8 @@
 // adaped from the hmmer usage guide at http://eddylab.org/software/hmmer/Userguide.pdf
 // HMMER: biosequence analysis using profile hidden Markov models (http://hmmer.org/)
 
+///HMMER - Biological sequence analysis using profile hidden Markov models
+///Functions providing an API for the HMMER 3 biocontainer
 module HMMER =
 
     open BioContainer
@@ -112,6 +114,7 @@ module HMMER =
             | VitThreshold t-> ["F2"; string t]
             | FwdThreshold t-> ["F3"; string t]
             | NoBiasFilter  -> ["nobias"]
+
     ///hmmbuild - construct profiles from multiple sequence alignments
     module HMMbuild =
         //Usage: hmmbuild [-options] <hmmfile_out> <msafile>
@@ -443,6 +446,8 @@ module HMMER =
  
             }
         
+        ///For each multiple sequence alignment in a msafile build a profile HMM and save it to a
+        ///new hmmfile.
         let runHMMbuild (bcContext:BioContainer.BcContext) (opt:HMMbuildParams list) = 
             runHMMbuildAsync bcContext opt
             |> Async.RunSynchronously
@@ -509,7 +514,7 @@ module HMMER =
 
 
         let runHMMalignAsync (bcContext:BioContainer.BcContext) (opt:HMMalignParams list) = 
-            //Usage: hmmbuild [-options] <hmmfile_out> <msafile> -> filter for in/out and move them to the end
+            //Usage: hmmalign [options] hmmfile seqfile
             let hmm     = 
                 opt 
                 |> List.filter (fun p -> match p with |InputHMMFile _ -> true |_ -> false)
@@ -530,7 +535,7 @@ module HMMER =
             let cmds = (options |> List.map (HMMalignParams.makeCmdWith bcContext.Mount))
             let tp = ("hmmalign"::(cmds |> List.concat))@hmm@seqFile
 
-            printfn "Starting process hmmalignn\r\nparameters:"
+            printfn "Starting process hmmalign\r\nparameters:"
             printfn "%s" hmm.[0]
             printfn "%s" seqFile.[0]
             cmds |> List.iter (fun op -> printfn "\t%s" (String.concat " " op))
@@ -542,7 +547,7 @@ module HMMER =
             }
         ///Perform a multiple sequence alignment of all the sequences in seqfile by aligning
         ///them individually to the profile HMM in hmmfile. The new alignment is output to
-        ///stdout.
+        ///stdout (when not specified otherwise).
         let runHMMalign (bcContext:BioContainer.BcContext) (opt:HMMalignParams list) =
             runHMMalignAsync bcContext opt
             |> Async.RunSynchronously
@@ -682,7 +687,7 @@ module HMMER =
             //Usage: hmmsearch [options] <hmmfile> <seqdb>
 
         let runHMMsearchAsync (bcContext:BioContainer.BcContext) (opt:HMMsearchParams list) = 
-            //Usage: hmmbuild [-options] <hmmfile_out> <msafile> -> filter for in/out and move them to the end
+            //hmmsearch [options] hmmfile seqdb
             let hmm     = 
                 opt 
                 |> List.filter (fun p -> match p with |InputHMMFile _ -> true |_ -> false)
@@ -701,9 +706,9 @@ module HMMER =
 
             let options = opt |> List.filter (fun p -> match p with |InputHMMFile _ |SequenceDB _ -> false |_ -> true)
             let cmds = (options |> List.map (HMMsearchParams.makeCmdWith bcContext.Mount))
-            let tp = ("hmmalign"::(cmds |> List.concat))@hmm@seqDB
+            let tp = ("hmmsearch"::(cmds |> List.concat))@hmm@seqDB
 
-            printfn "Starting process hmmalignn\r\nparameters:"
+            printfn "Starting process hmmsearch\r\nparameters:"
             printfn "%s" hmm.[0]
             printfn "%s" seqDB.[0]
             cmds |> List.iter (fun op -> printfn "\t%s" (String.concat " " op))
@@ -713,9 +718,11 @@ module HMMER =
                     return res
  
             }
-        ///Perform a multiple sequence alignment of all the sequences in seqfile by aligning
-        ///them individually to the profile HMM in hmmfile. The new alignment is output to
-        ///stdout.
+
+        ///hmmsearch is used to search one or more profiles against a sequence database. For each
+        ///profile in hmmfile, use that query profile to search the target database of sequences in
+        ///seqdb, and output ranked lists of the sequences with the most significant matches to
+        ///the profile
         let runHMMalign (bcContext:BioContainer.BcContext) (opt:HMMsearchParams list) =
             runHMMsearchAsync bcContext opt
             |> Async.RunSynchronously
@@ -848,4 +855,164 @@ module HMMER =
                 | InclusionThreshold pList      -> pList |> List.map InclusionThresholdOptions.make       |> List.concat
                 | ModelSpecificThreshold pList  -> pList |> List.map ModelSpecificThresholdOptions.make   |> List.concat
                 | AccelerationHeuristics pList  -> pList |> List.map AccelerationHeuristicsOptions.make   |> List.concat
-                | Miscellaneous   pList         -> pList |> List.map MiscellaneousOptions.make            |> List.concat
\ No newline at end of file
+                | Miscellaneous   pList         -> pList |> List.map MiscellaneousOptions.make            |> List.concat
+
+        let runHMMscanAsync (bcContext:BioContainer.BcContext) (opt:HMMscanParams list) = 
+            //Usage: hmmscan [-options] <hmmdb> <seqfile>
+            let hmmDB     = 
+                opt 
+                |> List.filter (fun p -> match p with |InputHMMDB _ -> true |_ -> false)
+                |> fun x -> if List.isEmpty x then
+                                failwith "no input hmm db given"
+                            else 
+                                HMMscanParams.makeCmdWith bcContext.Mount x.[0]
+
+            let inSeq     = 
+                opt 
+                |> List.filter (fun p -> match p with |InputSequenceFile _ -> true |_ -> false)
+                |> fun x -> if List.isEmpty x then
+                                failwith "no input sequence file given"
+                            else 
+                                HMMscanParams.makeCmdWith bcContext.Mount x.[0]
+
+            let options = opt |> List.filter (fun p -> match p with |InputHMMDB _ |InputSequenceFile _ -> false |_ -> true)
+            let cmds = (options |> List.map (HMMscanParams.makeCmdWith bcContext.Mount))
+            let tp = ("hmmscan"::(cmds |> List.concat))@hmmDB@inSeq
+
+            printfn "Starting process hmmscan\r\nparameters:"
+            printfn "%s" hmmDB.[0]
+            printfn "%s" inSeq.[0]
+            cmds |> List.iter (fun op -> printfn "\t%s" (String.concat " " op))
+
+            async {
+                    let! res = BioContainer.execAsync bcContext tp           
+                    return res
+ 
+            }
+
+        ///hmmscan is used to search protein sequences against collections of protein profiles.
+        ///For each sequence in seqfile, use that query sequence to search the target database
+        ///of profiles in hmmdb, and output ranked lists of the profiles with the most significant
+        ///matches to the sequence
+        let runHMMscan (bcContext:BioContainer.BcContext) (opt:HMMscanParams list) =
+            runHMMscanAsync bcContext opt
+            |> Async.RunSynchronously
+
+
+    ///hmmpress - prepare a profile database for hmmscan
+    module HMMpress =
+        
+        type HMMpressParams = 
+            ///HMM profile to construct the binary compressed datafiles from
+            | HMMInputFile of string
+            ///overwrites any previous hmmpress’ed datafiles
+            | ForceOverwirite 
+
+            static member makeCmd =
+                function
+                | HMMInputFile path     -> [path]
+                | ForceOverwirite       -> ["-f"]
+
+            static member makeCmdWith (m:MountInfo) =
+                let cPath p = (MountInfo.containerPathOf m p)
+                function
+                | HMMInputFile path     -> [cPath path]
+                | ForceOverwirite       -> ["-f"]
+
+        let runHMMpressAsync (bcContext:BioContainer.BcContext) (opt:HMMpressParams list) = 
+            //Usage: hmmpress [options] hmmfile
+            let hmm     = 
+                opt 
+                |> List.filter (fun p -> match p with |HMMInputFile _ -> true |_ -> false)
+                |> fun x -> if List.isEmpty x then
+                                failwith "no input hmm db given"
+                            else 
+                                HMMpressParams.makeCmdWith bcContext.Mount x.[0]
+
+            let options = opt |> List.filter (fun p -> match p with |HMMInputFile _ -> false |_ -> true)
+            let cmds = (options |> List.map (HMMpressParams.makeCmdWith bcContext.Mount))
+            let tp = ("hmmpress"::(cmds |> List.concat))@hmm
+
+            printfn "Starting process hmmpress\r\nparameters:"
+            printfn "%s" hmm.[0]
+            cmds |> List.iter (fun op -> printfn "\t%s" (String.concat " " op))
+
+            async {
+                    let! res = BioContainer.execAsync bcContext tp           
+                    return res
+ 
+            }
+
+        ///Constructs binary compressed datafiles for hmmscan, starting from a profile database
+        ///hmmfile in standard HMMER3 format. The hmmpress step is required for hmmscan to work.
+        let runHMMpress (bcContext:BioContainer.BcContext) (opt:HMMpressParams list) =
+            runHMMpressAsync bcContext opt
+            |> Async.RunSynchronously
+
+
+    module HMMconvert =
+
+    //Usage: hmmconvert [-options] <hmmfile>
+
+    //Options:
+    //  -h           : show brief help on version and usage
+    //  -a           : ascii:  output models in HMMER3 ASCII format  [default]
+    //  -b           : binary: output models in HMMER3 binary format
+    //  -2           : HMMER2: output backward compatible HMMER2 ASCII format (ls mode)
+    //  --outfmt <s> : choose output legacy 3.x file formats by name, such as '3/a'
+
+        type OutputFormatOptions = 
+            | ASCII
+            | Binary
+            | HMMER2
+
+            static member make = function
+                | ASCII     -> ["-a"]
+                | Binary    -> ["-b"]
+                | HMMER2    -> ["-2"]
+
+        type HMMconvertParams =
+            | HMMInputFile of string
+            | OutputFormat of OutputFormatOptions list
+            | LegacyFormat of string
+
+            static member make = function
+                | HMMInputFile path     -> [path]
+                | OutputFormat pList    -> pList |> List.map OutputFormatOptions.make |> List.concat
+                | LegacyFormat f        -> ["--outfmt"; f]
+
+            static member makeCmdWith (m:MountInfo) =
+                let cPath p = (MountInfo.containerPathOf m p)
+                function
+                | HMMInputFile path     -> [cPath path]
+                | OutputFormat pList    -> pList |> List.map OutputFormatOptions.make |> List.concat
+                | LegacyFormat f        -> ["--outfmt"; f]
+
+        let runHMMconvertAsync (bcContext:BioContainer.BcContext) (opt:HMMconvertParams list) = 
+        //Usage: hmmconvert [options] hmmfile
+            let hmm     = 
+                opt 
+                |> List.filter (fun p -> match p with |HMMInputFile _ -> true |_ -> false)
+                |> fun x -> if List.isEmpty x then
+                                failwith "no input hmm given"
+                            else 
+                                HMMconvertParams.makeCmdWith bcContext.Mount x.[0]
+
+            let options = opt |> List.filter (fun p -> match p with |HMMInputFile _ -> false |_ -> true)
+            let cmds = (options |> List.map (HMMconvertParams.makeCmdWith bcContext.Mount))
+            let tp = ("hmmconvert"::(cmds |> List.concat))@hmm
+
+            printfn "Starting process hmmconvert\r\nparameters:"
+            printfn "%s" hmm.[0]
+            cmds |> List.iter (fun op -> printfn "\t%s" (String.concat " " op))
+
+            async {
+                    let! res = BioContainer.execAsync bcContext tp           
+                    return res
+ 
+            }
+
+        ///The hmmconvert utility converts an input profile file to different HMMER formats
+        let runHMMconvert (bcContext:BioContainer.BcContext) (opt:HMMconvertParams list) =
+            runHMMconvertAsync bcContext opt
+            |> Async.RunSynchronously
\ No newline at end of file

From 3004d2eb7448965eac0b889d2f43d102a7132e61 Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Sat, 16 Feb 2019 12:48:28 +0100
Subject: [PATCH 27/74] Add hmmemit API to HMMER biocontainer API

---
 src/BioFSharp.BioTools/HMMER.fs | 143 +++++++++++++++++++++++++++++++-
 1 file changed, 142 insertions(+), 1 deletion(-)

diff --git a/src/BioFSharp.BioTools/HMMER.fs b/src/BioFSharp.BioTools/HMMER.fs
index c8305471..0a46606d 100644
--- a/src/BioFSharp.BioTools/HMMER.fs
+++ b/src/BioFSharp.BioTools/HMMER.fs
@@ -1015,4 +1015,145 @@ module HMMER =
         ///The hmmconvert utility converts an input profile file to different HMMER formats
         let runHMMconvert (bcContext:BioContainer.BcContext) (opt:HMMconvertParams list) =
             runHMMconvertAsync bcContext opt
-            |> Async.RunSynchronously
\ No newline at end of file
+            |> Async.RunSynchronously
+
+    ///hmmemit - sample sequences from a profile
+    module HMMemit =
+
+
+        ///Options controlling what to emit:
+        //  -a : emit alignment
+        //  -c : emit simple majority-rule consensus sequence
+        //  -C : emit fancier consensus sequence (req's --minl, --minu)
+        //  -p : sample sequences from profile, not core model
+        
+        type EmitControllingOptions =
+            ///emit alignment
+            | EmitAlignment
+            ///emit simple majority-rule consensus sequence
+            | EmitConsensus
+            ///emit fancier consensus sequence (req's --minl, --minu)
+            | EmitConsensusFancy
+            ///sample sequences from profile, not core model
+            | SampleFromProfile
+
+            static member make = function
+                | EmitAlignment         -> ["-a"]
+                | EmitConsensus         -> ["-c"]
+                | EmitConsensusFancy    -> ["-C"]
+                | SampleFromProfile     -> ["-p"]
+
+        ///Options controlling emission from profiles with SampleFromProfile:
+        //  -L <n>      : set expected length from profile to <n>  [400]
+        //  --local     : configure profile in multihit local mode  [default]
+        //  --unilocal  : configure profile in unilocal mode
+        //  --glocal    : configure profile in multihit glocal mode
+        //  --uniglocal : configure profile in unihit glocal mode
+
+        type ProfileSamplingOptions =
+            ///set expected length from profile
+            | ExpectedLength of int
+            ///configure profile in multihit local mode
+            | MultihitLocal
+            ///configure profile in unilocal mode
+            | Unilocal
+            ///configure profile in multihit glocal mode
+            | MultihitGlocal
+            ///configure profile in unihit glocal mode
+            | UnihitGlocal
+
+            static member make = function
+                | ExpectedLength l  -> ["-L"; string l]
+                | MultihitLocal     -> ["--local"]
+                | Unilocal          -> ["--unilocal"]
+                | MultihitGlocal    -> ["--glocal"]
+                | UnihitGlocal      -> ["--uniglocal"]
+
+
+        ///Options controlling fancy consensus emission with -C:
+        //  --minl <x> : show consensus as 'any' (X/N) unless >= this fraction  [0.0]
+        //  --minu <x> : show consensus as upper case if >= this fraction  [0.0]
+
+        type FancyConsensusOptions =
+            ///show consensus as 'any' (X/N) unless >= this fraction
+            |ShowAsAny      of float
+            ///show consensus as upper case if >= this fraction
+            |ShowAsUpper    of float
+
+            static member make = function
+                | ShowAsAny f   -> ["--minl"; string f]
+                | ShowAsUpper f -> ["--minu"; string f]
+
+
+        //Common options are:
+        //  -h     : show brief help on version and usage
+        //  -o <f> : send sequence output to file <f>, not stdout
+        //  -N <n> : number of seqs to sample  [1]  (n>0)
+        //Other options::
+        //  --seed <n> : set RNG seed to <n>  [0]  (n>=0)
+        type HMMemitParams =
+            ///Options controlling fancy consensus emission with
+            | HMMInputFile      of string
+            ///direct output to file <f>, not stdout
+            | OutputToFile      of string
+            ///number of seqs to sample
+            | SampleAmount      of int
+            ///set RNG seed
+            | RNGSeed           of int
+            ///Options controlling what to emit
+            | EmitControlling   of EmitControllingOptions list
+            ///Options controlling emission from profiles with SampleFromProfile. Only use when using SampleFromProfile as EmitControllingOption
+            | ProfileSampling   of ProfileSamplingOptions list
+            ///Options controlling fancy consensus emission with EmitConsensusFancy. Only use when using EmitConsensusFancy as EmitControllingOption
+            | FancyConsensus    of FancyConsensusOptions list
+
+            static member makeCmd = function
+                | HMMInputFile    path  -> [path]
+                | OutputToFile    path  -> [path]
+                | SampleAmount    s     -> ["-N"; string s]
+                | RNGSeed         s     -> ["--seed"; string s]
+                | EmitControlling pList -> pList |> List.map EmitControllingOptions.make    |> List.concat
+                | ProfileSampling pList -> pList |> List.map ProfileSamplingOptions.make    |> List.concat
+                | FancyConsensus  pList -> pList |> List.map FancyConsensusOptions.make     |> List.concat
+
+            static member makeCmdWith (m:MountInfo) =
+                let cPath p = (MountInfo.containerPathOf m p)
+                function
+                | HMMInputFile    path  -> [cPath path]
+                | OutputToFile    path  -> [cPath path]
+                | SampleAmount    s     -> ["-N"; string s]
+                | RNGSeed         s     -> ["--seed"; string s]
+                | EmitControlling pList -> pList |> List.map EmitControllingOptions.make    |> List.concat
+                | ProfileSampling pList -> pList |> List.map ProfileSamplingOptions.make    |> List.concat
+                | FancyConsensus  pList -> pList |> List.map FancyConsensusOptions.make     |> List.concat
+
+        let runHMMemitAsync (bcContext:BioContainer.BcContext) (opt:HMMemitParams list) = 
+        //Usage: hmmemit [-options] <hmmfile (single)>
+            let hmm     = 
+                opt 
+                |> List.filter (fun p -> match p with |HMMInputFile _ -> true |_ -> false)
+                |> fun x -> if List.isEmpty x then
+                                failwith "no input hmm given"
+                            else 
+                                HMMemitParams.makeCmdWith bcContext.Mount x.[0]
+
+            let options = opt |> List.filter (fun p -> match p with |HMMInputFile _ -> false |_ -> true)
+            let cmds = (options |> List.map (HMMemitParams.makeCmdWith bcContext.Mount))
+            let tp = ("hmmemit"::(cmds |> List.concat))@hmm
+
+            printfn "Starting process hmmemit\r\nparameters:"
+            printfn "%s" hmm.[0]
+            cmds |> List.iter (fun op -> printfn "\t%s" (String.concat " " op))
+
+            async {
+                    let! res = BioContainer.execAsync bcContext tp           
+                    return res
+ 
+            }
+
+        ///The hmmemit program samples (emits) sequences from the profile HMM(s) in hmmfile,
+        ///and writes them to output. Sampling sequences may be useful for a variety of purposes, 
+        ///including creating synthetic true positives for benchmarks or tests.
+        let runHMMemit (bcContext:BioContainer.BcContext) (opt:HMMemitParams list) =
+            runHMMemitAsync bcContext opt
+            |> Async.RunSynchronously

From 891c3a594e4944b666d3cb95f1067a2b28308a4e Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Tue, 19 Feb 2019 15:22:09 +0100
Subject: [PATCH 28/74] fix typo in hmmer comment

---
 src/BioFSharp.BioTools/HMMER.fs | 5 +++--
 1 file changed, 3 insertions(+), 2 deletions(-)

diff --git a/src/BioFSharp.BioTools/HMMER.fs b/src/BioFSharp.BioTools/HMMER.fs
index 0a46606d..3b6136b2 100644
--- a/src/BioFSharp.BioTools/HMMER.fs
+++ b/src/BioFSharp.BioTools/HMMER.fs
@@ -1,9 +1,10 @@
 namespace BioFSharp.BioTools
 
-// adaped from the hmmer usage guide at http://eddylab.org/software/hmmer/Userguide.pdf
+// adapted from the hmmer usage guide at http://eddylab.org/software/hmmer/Userguide.pdf
 // HMMER: biosequence analysis using profile hidden Markov models (http://hmmer.org/)
+// HMMER source code is available on github under The 3-Clause BSD License: https://github.com/EddyRivasLab/hmmer/blob/master/LICENSE
 
-///HMMER - Biological sequence analysis using profile hidden Markov models
+///HMMER - Biological sequence analysis using profile hidden Markov models (http://hmmer.org/)
 ///Functions providing an API for the HMMER 3 biocontainer
 module HMMER =
 

From cc554f99be4c91f6906e0aab220f01a7ca496262 Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Wed, 20 Feb 2019 12:38:14 +0100
Subject: [PATCH 29/74] Add BioFSharp.ML project and CNTK dependency

---
 BioFSharp.sln                        |  8 +++++++
 paket.dependencies                   |  2 ++
 paket.lock                           | 31 ++++++++++++++++------------
 src/BioFSharp.ML/BioFSharp.ML.fsproj | 25 ++++++++++++++++++++++
 4 files changed, 53 insertions(+), 13 deletions(-)
 create mode 100644 src/BioFSharp.ML/BioFSharp.ML.fsproj

diff --git a/BioFSharp.sln b/BioFSharp.sln
index df66195c..e70acbe2 100644
--- a/BioFSharp.sln
+++ b/BioFSharp.sln
@@ -96,6 +96,8 @@ Project("{6EC3EE1D-3C4E-46DD-8F32-0CC8E7565705}") = "BioFSharp.ImgP", "src\BioFS
 EndProject
 Project("{6EC3EE1D-3C4E-46DD-8F32-0CC8E7565705}") = "BioFSharp.BioTools", "src\BioFSharp.BioTools\BioFSharp.BioTools.fsproj", "{9E8A5AED-DD3C-4250-A9B2-164B08238F8E}"
 EndProject
+Project("{6EC3EE1D-3C4E-46DD-8F32-0CC8E7565705}") = "BioFSharp.ML", "src\BioFSharp.ML\BioFSharp.ML.fsproj", "{B46C2CB5-8EC2-425B-9B15-D0BAEF30C08F}"
+EndProject
 Global
 	GlobalSection(SolutionConfigurationPlatforms) = preSolution
 		Debug|Any CPU = Debug|Any CPU
@@ -156,6 +158,12 @@ Global
 		{9E8A5AED-DD3C-4250-A9B2-164B08238F8E}.Mono|Any CPU.Build.0 = Mono|Any CPU
 		{9E8A5AED-DD3C-4250-A9B2-164B08238F8E}.Release|Any CPU.ActiveCfg = Release|Any CPU
 		{9E8A5AED-DD3C-4250-A9B2-164B08238F8E}.Release|Any CPU.Build.0 = Release|Any CPU
+		{B46C2CB5-8EC2-425B-9B15-D0BAEF30C08F}.Debug|Any CPU.ActiveCfg = Debug|Any CPU
+		{B46C2CB5-8EC2-425B-9B15-D0BAEF30C08F}.Debug|Any CPU.Build.0 = Debug|Any CPU
+		{B46C2CB5-8EC2-425B-9B15-D0BAEF30C08F}.Mono|Any CPU.ActiveCfg = Mono|Any CPU
+		{B46C2CB5-8EC2-425B-9B15-D0BAEF30C08F}.Mono|Any CPU.Build.0 = Mono|Any CPU
+		{B46C2CB5-8EC2-425B-9B15-D0BAEF30C08F}.Release|Any CPU.ActiveCfg = Release|Any CPU
+		{B46C2CB5-8EC2-425B-9B15-D0BAEF30C08F}.Release|Any CPU.Build.0 = Release|Any CPU
 	EndGlobalSection
 	GlobalSection(SolutionProperties) = preSolution
 		HideSolutionNode = FALSE
diff --git a/paket.dependencies b/paket.dependencies
index 7247008f..34c78cc4 100644
--- a/paket.dependencies
+++ b/paket.dependencies
@@ -19,6 +19,8 @@ nuget YamlDotNet
 nuget docker.dotnet
 nuget SharpZipLib
 
+nuget CNTK.CPUOnly
+
 git https://github.com/CSBiology/FSharpAux.git nuget Packages: /
 nuget FSharpAux
 nuget FSharpAux.IO
diff --git a/paket.lock b/paket.lock
index aa1c3012..80c8fb82 100644
--- a/paket.lock
+++ b/paket.lock
@@ -21,6 +21,11 @@ NUGET
       System.ValueTuple (>= 4.4) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
       System.Xml.XmlSerializer (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
       System.Xml.XPath.XmlDocument (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
+    CNTK.CPUOnly (2.6)
+      CNTK.Deps.MKL (2.6)
+      CNTK.Deps.OpenCV.Zip (2.6)
+    CNTK.Deps.MKL (2.6)
+    CNTK.Deps.OpenCV.Zip (2.6)
     CommandLineParser (2.4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
     Docker.DotNet (3.125.2)
       Newtonsoft.Json (>= 9.0.1)
@@ -124,14 +129,14 @@ NUGET
     System.Diagnostics.Debug (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
     System.Diagnostics.FileVersionInfo (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
       Microsoft.NETCore.Platforms (>= 1.1) - restriction: || (== net45) (&& (== net47) (< net46)) (&& (== net47) (< netstandard1.3)) (== netstandard2.0)
-      System.Globalization (>= 4.3) - restriction: || (&& (== net45) (== net47)) (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
+      System.Globalization (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
       System.IO (>= 4.3) - restriction: || (== net45) (&& (== net47) (< net46)) (&& (== net47) (< netstandard1.3)) (== netstandard2.0)
       System.IO.FileSystem (>= 4.3) - restriction: || (== net45) (&& (== net47) (< net46)) (&& (== net47) (< netstandard1.3)) (== netstandard2.0)
       System.IO.FileSystem.Primitives (>= 4.3) - restriction: || (== net45) (&& (== net47) (< net46)) (&& (== net47) (< netstandard1.3)) (== netstandard2.0)
       System.Reflection.Metadata (>= 1.4.1) - restriction: || (== net45) (&& (== net47) (< net46)) (&& (== net47) (< netstandard1.3)) (== netstandard2.0)
       System.Runtime (>= 4.3) - restriction: || (== net45) (&& (== net47) (< net46)) (&& (== net47) (< netstandard1.3)) (== netstandard2.0)
       System.Runtime.Extensions (>= 4.3) - restriction: || (== net45) (&& (== net47) (< net46)) (&& (== net47) (< netstandard1.3)) (== netstandard2.0)
-      System.Runtime.InteropServices (>= 4.3) - restriction: || (&& (== net45) (== net47)) (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
+      System.Runtime.InteropServices (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
     System.Diagnostics.StackTrace (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
     System.Diagnostics.Tools (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
     System.Dynamic.Runtime (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
@@ -147,16 +152,16 @@ NUGET
       System.Threading.Tasks (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netstandard2.0)
     System.IO.Compression (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
     System.IO.FileSystem (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
-      Microsoft.NETCore.Platforms (>= 1.1) - restriction: || (&& (== net45) (== net47)) (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
-      Microsoft.NETCore.Targets (>= 1.1) - restriction: || (&& (== net45) (== net47)) (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
-      System.IO (>= 4.3) - restriction: || (&& (== net45) (== net47)) (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
+      Microsoft.NETCore.Platforms (>= 1.1) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
+      Microsoft.NETCore.Targets (>= 1.1) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
+      System.IO (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
       System.IO.FileSystem.Primitives (>= 4.3) - restriction: || (&& (== net45) (>= net46)) (&& (== net45) (>= netstandard1.3)) (== net47) (== netstandard2.0)
-      System.Runtime (>= 4.3) - restriction: || (&& (== net45) (== net47)) (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
-      System.Runtime.Handles (>= 4.3) - restriction: || (&& (== net45) (== net47)) (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
-      System.Text.Encoding (>= 4.3) - restriction: || (&& (== net45) (== net47)) (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
-      System.Threading.Tasks (>= 4.3) - restriction: || (&& (== net45) (== net47)) (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
+      System.Runtime (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
+      System.Runtime.Handles (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
+      System.Text.Encoding (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
+      System.Threading.Tasks (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
     System.IO.FileSystem.Primitives (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
-      System.Runtime (>= 4.3) - restriction: || (&& (== net45) (== net47)) (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
+      System.Runtime (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
     System.Linq (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
     System.Linq.Expressions (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
     System.Management (4.5) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (== net47) (&& (== netstandard2.0) (>= net461)) (&& (== netstandard2.0) (>= netcoreapp2.0))
@@ -186,9 +191,9 @@ NUGET
       Microsoft.NETCore.Targets (>= 1.1) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netstandard2.0)
       System.Runtime (>= 4.3) - restriction: || (&& (== net45) (< portable-net45+win8+wp8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (< portable-net45+win8+wp8+wpa81)) (== netstandard2.0)
     System.Runtime.Handles (4.3) - restriction: || (&& (== net45) (>= netstandard2.0)) (&& (== net47) (< net46) (>= netstandard2.0)) (&& (== net47) (< netstandard1.3) (>= netstandard2.0)) (== netstandard2.0)
-      Microsoft.NETCore.Platforms (>= 1.1) - restriction: || (&& (== net45) (== net47)) (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
-      Microsoft.NETCore.Targets (>= 1.1) - restriction: || (&& (== net45) (== net47)) (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
-      System.Runtime (>= 4.3) - restriction: || (&& (== net45) (== net47)) (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
+      Microsoft.NETCore.Platforms (>= 1.1) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
+      Microsoft.NETCore.Targets (>= 1.1) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
+      System.Runtime (>= 4.3) - restriction: || (&& (== net45) (>= netstandard1.3)) (&& (== net47) (< net46)) (== netstandard2.0)
     System.Runtime.InteropServices (4.3) - restriction: || (&& (== net45) (>= net461)) (&& (== net45) (>= netcoreapp2.0)) (&& (== net45) (>= netstandard2.0)) (== net47) (== netstandard2.0)
       Microsoft.NETCore.Platforms (>= 1.1) - restriction: || (&& (== net45) (>= netcoreapp1.1)) (&& (== net45) (< portable-net45+win8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (>= netcoreapp1.1)) (&& (== net47) (< portable-net45+win8+wpa81)) (== netstandard2.0)
       Microsoft.NETCore.Targets (>= 1.1) - restriction: || (&& (== net45) (>= netcoreapp1.1)) (&& (== net45) (< portable-net45+win8+wpa81)) (&& (== net47) (< net45)) (&& (== net47) (>= netcoreapp1.1)) (&& (== net47) (< portable-net45+win8+wpa81)) (== netstandard2.0)
diff --git a/src/BioFSharp.ML/BioFSharp.ML.fsproj b/src/BioFSharp.ML/BioFSharp.ML.fsproj
new file mode 100644
index 00000000..9d184a34
--- /dev/null
+++ b/src/BioFSharp.ML/BioFSharp.ML.fsproj
@@ -0,0 +1,25 @@
+<?xml version="1.0" encoding="utf-8"?>
+<Project Sdk="Microsoft.NET.Sdk">
+  <PropertyGroup>
+    <TargetFrameworks>netstandard2.0</TargetFrameworks>
+    <RootNamespace>BioFSharp.ML</RootNamespace>
+    <AssemblyName>BioFSharp.ML</AssemblyName>
+    <Name>BioFSharp.ML</Name>
+    <OutputType>Library</OutputType>
+    <GenerateDocumentationFile>true</GenerateDocumentationFile>
+    <!-- Optional: Declare that the Repository URL can be published to NuSpec -->
+    <PublishRepositoryUrl>true</PublishRepositoryUrl>
+    <!-- Optional: Embed source files that are not tracked by the source control manager to the PDB -->
+    <EmbedUntrackedSources>true</EmbedUntrackedSources>
+    <!-- Optional: Include PDB in the built .nupkg -->
+    <AllowedOutputExtensionsInPackageBuildOutputFolder>$(AllowedOutputExtensionsInPackageBuildOutputFolder);.pdb</AllowedOutputExtensionsInPackageBuildOutputFolder>
+    <Configurations>Debug;Release;Mono</Configurations>
+  </PropertyGroup>
+  <ItemGroup>
+    <None Include="CNTKLoadScript.fsx" />
+    <Compile Include="CNTK.fs" />
+    <None Include="paket.references" />
+    <None Include="paket.template" />
+  </ItemGroup>
+  <Import Project="..\..\.paket\Paket.Restore.targets" />
+</Project>
\ No newline at end of file

From ce1f29e297b825ab750d498a8d0bc72019ae1930 Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Wed, 20 Feb 2019 12:39:49 +0100
Subject: [PATCH 30/74] Add CNTK load script to BioFSharp.ML to ensure correct
 native DLL loading

---
 src/BioFSharp.ML/AssemblyInfo.fs     | 19 +++++++++++++++
 src/BioFSharp.ML/BioFSharp.ML.fsproj |  1 +
 src/BioFSharp.ML/CNTK.fs             |  7 ++++++
 src/BioFSharp.ML/CNTKLoadScript.fsx  | 35 ++++++++++++++++++++++++++++
 src/BioFSharp.ML/paket.references    |  4 ++++
 src/BioFSharp.ML/paket.template      | 29 +++++++++++++++++++++++
 6 files changed, 95 insertions(+)
 create mode 100644 src/BioFSharp.ML/AssemblyInfo.fs
 create mode 100644 src/BioFSharp.ML/CNTK.fs
 create mode 100644 src/BioFSharp.ML/CNTKLoadScript.fsx
 create mode 100644 src/BioFSharp.ML/paket.references
 create mode 100644 src/BioFSharp.ML/paket.template

diff --git a/src/BioFSharp.ML/AssemblyInfo.fs b/src/BioFSharp.ML/AssemblyInfo.fs
new file mode 100644
index 00000000..a8b0f889
--- /dev/null
+++ b/src/BioFSharp.ML/AssemblyInfo.fs
@@ -0,0 +1,19 @@
+// Auto-Generated by FAKE; do not edit
+namespace System
+open System.Reflection
+
+[<assembly: AssemblyTitleAttribute("BioFSharp.ML")>]
+[<assembly: AssemblyProductAttribute("BioFSharp")>]
+[<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
+[<assembly: AssemblyVersionAttribute("0.0.14")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.14")>]
+[<assembly: AssemblyConfigurationAttribute("Release")>]
+do ()
+
+module internal AssemblyVersionInformation =
+    let [<Literal>] AssemblyTitle = "BioFSharp.ML"
+    let [<Literal>] AssemblyProduct = "BioFSharp"
+    let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
+    let [<Literal>] AssemblyVersion = "0.0.14"
+    let [<Literal>] AssemblyFileVersion = "0.0.14"
+    let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.ML/BioFSharp.ML.fsproj b/src/BioFSharp.ML/BioFSharp.ML.fsproj
index 9d184a34..08f5d6c1 100644
--- a/src/BioFSharp.ML/BioFSharp.ML.fsproj
+++ b/src/BioFSharp.ML/BioFSharp.ML.fsproj
@@ -16,6 +16,7 @@
     <Configurations>Debug;Release;Mono</Configurations>
   </PropertyGroup>
   <ItemGroup>
+    <Compile Include="AssemblyInfo.fs" />
     <None Include="CNTKLoadScript.fsx" />
     <Compile Include="CNTK.fs" />
     <None Include="paket.references" />
diff --git a/src/BioFSharp.ML/CNTK.fs b/src/BioFSharp.ML/CNTK.fs
new file mode 100644
index 00000000..e878e687
--- /dev/null
+++ b/src/BioFSharp.ML/CNTK.fs
@@ -0,0 +1,7 @@
+namespace BioFSharp.ML
+
+module Say =
+
+    open CNTK
+    let hello name =
+        printfn "Hello %s" name
diff --git a/src/BioFSharp.ML/CNTKLoadScript.fsx b/src/BioFSharp.ML/CNTKLoadScript.fsx
new file mode 100644
index 00000000..514ffe0c
--- /dev/null
+++ b/src/BioFSharp.ML/CNTKLoadScript.fsx
@@ -0,0 +1,35 @@
+
+open System
+open System.IO
+
+  
+let dependencies = 
+    [
+        @"../../packages/CNTK.CPUOnly/lib/netstandard2.0"
+        @"../../packages/CNTK.CPUOnly/support/x64/Release"
+        @"../../packages/CNTK.CPUOnly/support/x64/Release"
+        @"../../packages/CNTK.Deps.MKL/support/x64/Dependency"
+        @"../../packages/CNTK.Deps.OpenCV.Zip/support/x64/Dependency"
+    ]
+
+let resolveCNTKDependencies () =
+    Environment.SetEnvironmentVariable("Path",
+        Environment.GetEnvironmentVariable("Path") + ";" + __SOURCE_DIRECTORY__ )
+    dependencies 
+    |> Seq.iter (fun dep -> 
+        let path = Path.Combine(__SOURCE_DIRECTORY__,dep)
+        Environment.SetEnvironmentVariable("Path",
+            Environment.GetEnvironmentVariable("Path") + ";" + path)
+        )    
+
+
+#I @"../../packages/CNTK.CPUOnly/lib/netstandard2.0"
+#I @"../../packages/CNTK.CPUOnly/support/x64/Release"
+#I @"../../packages/CNTK.CPUOnly/support/x64/Release"
+#I @"../../packages/CNTK.Deps.MKL/support/x64/Dependency"
+#I @"../../packages/CNTK.Deps.OpenCV.Zip/support/x64/Dependency"
+#I @"../../bin"
+
+ 
+#r @"../../packages/CNTK.CPUOnly/lib/netstandard2.0/Cntk.Core.Managed-2.6.dll"
+#r "netstandard"
\ No newline at end of file
diff --git a/src/BioFSharp.ML/paket.references b/src/BioFSharp.ML/paket.references
new file mode 100644
index 00000000..5938e277
--- /dev/null
+++ b/src/BioFSharp.ML/paket.references
@@ -0,0 +1,4 @@
+FSharp.Core
+FSharpAux
+FSharpAux.IO
+CNTK.CPUOnly
\ No newline at end of file
diff --git a/src/BioFSharp.ML/paket.template b/src/BioFSharp.ML/paket.template
new file mode 100644
index 00000000..5bdfe402
--- /dev/null
+++ b/src/BioFSharp.ML/paket.template
@@ -0,0 +1,29 @@
+type file
+id BioFSharp.ML
+title
+    BioFSharp.ML
+owners
+    Timo Mühlhaus
+authors 
+    Timo Mühlhaus
+projectUrl
+    https://github.com/CSBiology/BioFSharp
+iconUrl
+    https://raw.githubusercontent.com/CSBiology/BioFSharp/master/docs/files/img/logo.png
+licenseUrl
+    https://github.com/CSBiology/BioFSharp/blob/master/LICENSE.txt
+requireLicenseAcceptance
+    false
+language
+    F#
+copyright
+    Copyright 2017
+tags
+    bioinformatics F# fsharp
+summary
+    BioFSharp aims to be a user-friendly library for Bioinformatics written in F# as the official successor of FSharpBio.
+description
+    BioFSharp aims to be a user-friendly library for Bioinformatics written in F# as the official successor of FSharpBio.
+
+files
+	../../bin/BioFSharp.ML ==> lib

From 0352afebc97dc2df51572737eceb255417184c7b Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Wed, 20 Feb 2019 13:48:21 +0100
Subject: [PATCH 31/74] Add CNTKExtensions and DPPOP namespaces to BioFSharp.ML

---
 src/BioFSharp.ML/BioFSharp.ML.fsproj | 1 +
 src/BioFSharp.ML/CNTK.fs             | 2 +-
 src/BioFSharp.ML/DPPOP.fs            | 9 +++++++++
 3 files changed, 11 insertions(+), 1 deletion(-)
 create mode 100644 src/BioFSharp.ML/DPPOP.fs

diff --git a/src/BioFSharp.ML/BioFSharp.ML.fsproj b/src/BioFSharp.ML/BioFSharp.ML.fsproj
index 08f5d6c1..f3ca016f 100644
--- a/src/BioFSharp.ML/BioFSharp.ML.fsproj
+++ b/src/BioFSharp.ML/BioFSharp.ML.fsproj
@@ -19,6 +19,7 @@
     <Compile Include="AssemblyInfo.fs" />
     <None Include="CNTKLoadScript.fsx" />
     <Compile Include="CNTK.fs" />
+    <Compile Include="DPPOP.fs" />
     <None Include="paket.references" />
     <None Include="paket.template" />
   </ItemGroup>
diff --git a/src/BioFSharp.ML/CNTK.fs b/src/BioFSharp.ML/CNTK.fs
index e878e687..fcc4f409 100644
--- a/src/BioFSharp.ML/CNTK.fs
+++ b/src/BioFSharp.ML/CNTK.fs
@@ -1,6 +1,6 @@
 namespace BioFSharp.ML
 
-module Say =
+module CNTKExtensions =
 
     open CNTK
     let hello name =
diff --git a/src/BioFSharp.ML/DPPOP.fs b/src/BioFSharp.ML/DPPOP.fs
new file mode 100644
index 00000000..68475450
--- /dev/null
+++ b/src/BioFSharp.ML/DPPOP.fs
@@ -0,0 +1,9 @@
+namespace BioFSharp.ML
+
+module DPPOP =
+    
+    module Classification =
+        ()
+
+    module Prediction =
+        ()
\ No newline at end of file

From b6fb4309176d46e688f1c14e78bc452d674b1efb Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Wed, 20 Feb 2019 14:06:03 +0100
Subject: [PATCH 32/74] Add function to get distinct peptides from fasta input
 to classification module in dppop (BioFSharp.ML)

---
 src/BioFSharp.ML/BioFSharp.ML.fsproj |  4 ++++
 src/BioFSharp.ML/DPPOP.fs            | 34 +++++++++++++++++++++++++++-
 2 files changed, 37 insertions(+), 1 deletion(-)

diff --git a/src/BioFSharp.ML/BioFSharp.ML.fsproj b/src/BioFSharp.ML/BioFSharp.ML.fsproj
index f3ca016f..a77f8498 100644
--- a/src/BioFSharp.ML/BioFSharp.ML.fsproj
+++ b/src/BioFSharp.ML/BioFSharp.ML.fsproj
@@ -23,5 +23,9 @@
     <None Include="paket.references" />
     <None Include="paket.template" />
   </ItemGroup>
+  <ItemGroup>
+    <ProjectReference Include="..\BioFSharp\BioFSharp.fsproj" />
+    <ProjectReference Include="..\BioFSharp.IO\BioFSharp.IO.fsproj" />
+  </ItemGroup>
   <Import Project="..\..\.paket\Paket.Restore.targets" />
 </Project>
\ No newline at end of file
diff --git a/src/BioFSharp.ML/DPPOP.fs b/src/BioFSharp.ML/DPPOP.fs
index 68475450..ba214f5a 100644
--- a/src/BioFSharp.ML/DPPOP.fs
+++ b/src/BioFSharp.ML/DPPOP.fs
@@ -2,8 +2,40 @@ namespace BioFSharp.ML
 
 module DPPOP =
     
+    open FSharpAux
+    open FSharpAux.IO
+    open BioFSharp
+    open BioFSharp.IO
+  
+    ///
     module Classification =
-        ()
 
+        ///
+        let digestTryptic (aminoAcidSeq:BioArray.BioArray<AminoAcids.AminoAcid>) =
+            Digestion.BioArray.digest (Digestion.Table.getProteaseBy "Trypsin") 0 aminoAcidSeq
+            |> Digestion.BioArray.concernMissCleavages 0 3
+            |> Seq.map (fun p -> p.PepSequence |> List.toArray) // TODO not |> List.toArray
+            |> Seq.filter (fun p -> p.Length > 6)
+
+        ///
+        let getDistinctPeptidesFromFasta (fa:seq<FastA.FastaItem<BioArray.BioArray<AminoAcids.AminoAcid>>>)= 
+            //fileDir + "Chlamy_Cp.fastA"
+            fa
+            |> Seq.map (fun fi -> fi.Sequence |> Array.filter (not << AminoAcids.isTerminator))
+            |> Seq.collect digestTryptic
+            |> Seq.map BioArray.toString
+            |> Set.ofSeq
+
+        ///
+        let getDistinctPeptidesFromFastaFile (filePath: string) = 
+            //fileDir + "Chlamy_Cp.fastA"
+            filePath
+            |> FastA.fromFile BioArray.ofAminoAcidString
+            |> Seq.map (fun fi -> fi.Sequence |> Array.filter (not << AminoAcids.isTerminator))
+            |> Seq.collect digestTryptic
+            |> Seq.map BioArray.toString
+            |> Set.ofSeq
+
+    ///
     module Prediction =
         ()
\ No newline at end of file

From 24943fe83558bfa04a26e4ce3551a7551ac812a3 Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Wed, 20 Feb 2019 14:29:31 +0100
Subject: [PATCH 33/74] Add digestion efficiency calculation to dppop
 classification Refactor existing functions and supply generic counterparts

---
 src/BioFSharp.ML/DPPOP.fs | 41 +++++++++++++++++++++++++++++++++------
 1 file changed, 35 insertions(+), 6 deletions(-)

diff --git a/src/BioFSharp.ML/DPPOP.fs b/src/BioFSharp.ML/DPPOP.fs
index ba214f5a..69ce3993 100644
--- a/src/BioFSharp.ML/DPPOP.fs
+++ b/src/BioFSharp.ML/DPPOP.fs
@@ -6,19 +6,25 @@ module DPPOP =
     open FSharpAux.IO
     open BioFSharp
     open BioFSharp.IO
+    open BioFSharp.Digestion
   
     ///
     module Classification =
 
-        ///
-        let digestTryptic (aminoAcidSeq:BioArray.BioArray<AminoAcids.AminoAcid>) =
+        ///Tryptic digestion of an amino acid sequence with the ability to control the maximal amount of misscleavages and filtering of a minimal peptide length
+        let digestTrypticWith (maxMissCleavages:int) (minPeptideLength:int) (aminoAcidSeq:BioArray.BioArray<AminoAcids.AminoAcid>) =
             Digestion.BioArray.digest (Digestion.Table.getProteaseBy "Trypsin") 0 aminoAcidSeq
-            |> Digestion.BioArray.concernMissCleavages 0 3
-            |> Seq.map (fun p -> p.PepSequence |> List.toArray) // TODO not |> List.toArray
-            |> Seq.filter (fun p -> p.Length > 6)
+            |> Digestion.BioArray.concernMissCleavages 0 maxMissCleavages
+            |> Seq.map (fun p -> p.PepSequence |> List.toArray)
+            |> Seq.filter (fun p -> p.Length > minPeptideLength)
+
+        ///Tryptic digestion of an amino acid sequence with the settings used for the dppop web API
+        let digestTryptic (aminoAcidSeq:BioArray.BioArray<AminoAcids.AminoAcid>) =
+            aminoAcidSeq
+            |> digestTrypticWith 3 6 
 
         ///
-        let getDistinctPeptidesFromFasta (fa:seq<FastA.FastaItem<BioArray.BioArray<AminoAcids.AminoAcid>>>)= 
+        let getDistinctTrypticPeptidesFromFasta (fa:seq<FastA.FastaItem<BioArray.BioArray<AminoAcids.AminoAcid>>>)= 
             //fileDir + "Chlamy_Cp.fastA"
             fa
             |> Seq.map (fun fi -> fi.Sequence |> Array.filter (not << AminoAcids.isTerminator))
@@ -36,6 +42,29 @@ module DPPOP =
             |> Seq.map BioArray.toString
             |> Set.ofSeq
 
+
+        let getDifestionEfficiency (protId) (sequence:BioArray.BioArray<AminoAcids.AminoAcid>) =
+            let cleavageScore = sequence |> Array.map AminoAcidSymbols.aminoAcidSymbol |> Digestion.CleavageScore.calculateCleavageScore
+        
+            //TODO: digestion hast changed from 1 based index to 0 based index, identify the numbers to change
+            let getStart index = if index < 2 then 0. else cleavageScore.[index-1]
+            let getEnd index = if index >= cleavageScore.Length  then 0. else cleavageScore.[index]
+
+
+            let calc (p:DigestedPeptide<int>) =
+                if p.MissCleavages < 1 then
+                    (protId,p.PepSequence |> Seq.map AminoAcidSymbols.aminoAcidSymbol |> Seq.toArray ),(getStart p.CleavageStart,0.,getEnd p.CleavageEnd)
+                else
+                    let inter' = p.MissCleavages - 1 |> float
+                    let s = getStart p.CleavageStart                
+                    let e = getEnd p.CleavageEnd
+                    // let inter' = inter - s - e
+                    (protId,p.PepSequence |> Seq.map AminoAcidSymbols.aminoAcidSymbol |> Seq.toArray),(s,inter',e)
+
+            Digestion.BioArray.digest (Digestion.Table.getProteaseBy "Trypsin") 0 sequence
+            |> Digestion.BioArray.concernMissCleavages 0 3
+            |> Seq.map calc
+
     ///
     module Prediction =
         ()
\ No newline at end of file

From f3028162365fde7bfb67735d463cdf4e24cc74bd Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Wed, 20 Feb 2019 14:49:46 +0100
Subject: [PATCH 34/74] Add getPhysicoHemical properties to dppop
 classification module

---
 src/BioFSharp.ML/DPPOP.fs | 41 ++++++++++++++++++++++++++++++++++-----
 1 file changed, 36 insertions(+), 5 deletions(-)

diff --git a/src/BioFSharp.ML/DPPOP.fs b/src/BioFSharp.ML/DPPOP.fs
index 69ce3993..4c5a5d0c 100644
--- a/src/BioFSharp.ML/DPPOP.fs
+++ b/src/BioFSharp.ML/DPPOP.fs
@@ -33,14 +33,11 @@ module DPPOP =
             |> Set.ofSeq
 
         ///
-        let getDistinctPeptidesFromFastaFile (filePath: string) = 
+        let getDistinctTrypticPeptidesFromFastaFile (filePath: string) = 
             //fileDir + "Chlamy_Cp.fastA"
             filePath
             |> FastA.fromFile BioArray.ofAminoAcidString
-            |> Seq.map (fun fi -> fi.Sequence |> Array.filter (not << AminoAcids.isTerminator))
-            |> Seq.collect digestTryptic
-            |> Seq.map BioArray.toString
-            |> Set.ofSeq
+            |> getDistinctTrypticPeptidesFromFasta
 
 
         let getDifestionEfficiency (protId) (sequence:BioArray.BioArray<AminoAcids.AminoAcid>) =
@@ -65,6 +62,40 @@ module DPPOP =
             |> Digestion.BioArray.concernMissCleavages 0 3
             |> Seq.map calc
 
+
+        ///get the physicochemical properties of a peptide: length, MolecularWeight, NetCharge, PositiveCharge, NegativeCharge, piI, Relative frewuencies of polar, hydrophobic, and negatively charge amino acids
+        let getPhysicochemicalProperties (peptide:BioArray.BioArray<AminoAcidSymbols.AminoAcidSymbol>) =
+            let pI peptide = 
+                //default function for pKr of charged aminoacids
+                let pKrFunction = IsoelectricPoint.getpKr
+                match IsoelectricPoint.tryFind pKrFunction 0.5 peptide with
+                | Some (pk) -> pk
+                | None -> 0.
+
+            let len = float peptide.Length
+            let positiveCharge = peptide |> Seq.countIf AminoAcidSymbols.isPosCharged |> float
+            let negativeCharge = peptide |> Seq.countIf AminoAcidSymbols.isNegCharged |> float
+            [|
+                //length
+                len;
+                //MolecularWeight
+                BioArray.toAverageMass peptide
+                //  NetCharge
+                negativeCharge + positiveCharge
+                // PositiveCharge, 
+                positiveCharge
+                // NegativeCharge        
+                negativeCharge
+                // piI
+                pI peptide      
+                //RelFreqPolar
+                peptide |> Seq.countIf AminoAcidSymbols.isPolar |> fun x -> float x / len  
+                //RelFreqHydrophobic
+                peptide |> Seq.countIf AminoAcidSymbols.isHydrophobic |> fun x -> float x / len
+                //RelFreqNegative 
+                negativeCharge / len
+            |]
+
     ///
     module Prediction =
         ()
\ No newline at end of file

From ae4008b8816e5846cd75c7956edb9e19448b5145 Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Wed, 20 Feb 2019 15:15:39 +0100
Subject: [PATCH 35/74] Add functions and helpers to get all peptide features
 concerned for classification in dppop

---
 src/BioFSharp.ML/DPPOP.fs | 69 ++++++++++++++++++++++++++++++++++++---
 1 file changed, 64 insertions(+), 5 deletions(-)

diff --git a/src/BioFSharp.ML/DPPOP.fs b/src/BioFSharp.ML/DPPOP.fs
index 4c5a5d0c..2f56364a 100644
--- a/src/BioFSharp.ML/DPPOP.fs
+++ b/src/BioFSharp.ML/DPPOP.fs
@@ -6,25 +6,45 @@ module DPPOP =
     open FSharpAux.IO
     open BioFSharp
     open BioFSharp.IO
+    open BioFSharp.BioArray
     open BioFSharp.Digestion
+    open BioFSharp.AminoAcidSymbols
   
     ///
     module Classification =
 
+        let private peptideFeatures =
+            [|
+                AminoProperties.initGetAminoProperty AminoProperties.AminoProperty.ActivationGibbsEnergy9;
+                AminoProperties.initGetAminoProperty AminoProperties.AminoProperty.MEMofSingleSpanning;
+                AminoProperties.initGetAminoProperty AminoProperties.AminoProperty.PrincipalComponentII;
+                AminoProperties.initGetAminoProperty AminoProperties.AminoProperty.HydrophobicityIndex2;        
+                AminoProperties.initGetAminoProperty AminoProperties.AminoProperty.ChouFasmanCoil;
+                AminoProperties.initGetAminoProperty AminoProperties.AminoProperty.AverageNumberSurroundingResidues;
+                AminoProperties.initGetAminoProperty AminoProperties.AminoProperty.CompositionIntracellular;
+                AminoProperties.initGetAminoProperty AminoProperties.AminoProperty.WeightsHelixMinus3;
+                AminoProperties.initGetAminoProperty AminoProperties.AminoProperty.HelixFormationParameters;        
+                AminoProperties.initGetAminoProperty AminoProperties.AminoProperty.FreeEnergyHelicalRegion;
+                AminoProperties.initGetAminoProperty AminoProperties.AminoProperty.ELi;        
+                AminoProperties.initGetAminoProperty AminoProperties.AminoProperty.CompositionExtracellular;
+                AminoProperties.initGetAminoProperty AminoProperties.AminoProperty.HydrophobicityIndex;
+            |]
+
+
         ///Tryptic digestion of an amino acid sequence with the ability to control the maximal amount of misscleavages and filtering of a minimal peptide length
-        let digestTrypticWith (maxMissCleavages:int) (minPeptideLength:int) (aminoAcidSeq:BioArray.BioArray<AminoAcids.AminoAcid>) =
+        let digestTrypticWith (maxMissCleavages:int) (minPeptideLength:int) (aminoAcidSeq:BioArray<AminoAcids.AminoAcid>) =
             Digestion.BioArray.digest (Digestion.Table.getProteaseBy "Trypsin") 0 aminoAcidSeq
             |> Digestion.BioArray.concernMissCleavages 0 maxMissCleavages
             |> Seq.map (fun p -> p.PepSequence |> List.toArray)
             |> Seq.filter (fun p -> p.Length > minPeptideLength)
 
         ///Tryptic digestion of an amino acid sequence with the settings used for the dppop web API
-        let digestTryptic (aminoAcidSeq:BioArray.BioArray<AminoAcids.AminoAcid>) =
+        let digestTryptic (aminoAcidSeq:BioArray<AminoAcids.AminoAcid>) =
             aminoAcidSeq
             |> digestTrypticWith 3 6 
 
         ///
-        let getDistinctTrypticPeptidesFromFasta (fa:seq<FastA.FastaItem<BioArray.BioArray<AminoAcids.AminoAcid>>>)= 
+        let getDistinctTrypticPeptidesFromFasta (fa:seq<FastA.FastaItem<BioArray<AminoAcids.AminoAcid>>>)= 
             //fileDir + "Chlamy_Cp.fastA"
             fa
             |> Seq.map (fun fi -> fi.Sequence |> Array.filter (not << AminoAcids.isTerminator))
@@ -40,7 +60,7 @@ module DPPOP =
             |> getDistinctTrypticPeptidesFromFasta
 
 
-        let getDifestionEfficiency (protId) (sequence:BioArray.BioArray<AminoAcids.AminoAcid>) =
+        let getDifestionEfficiency (protId) (sequence:BioArray<AminoAcids.AminoAcid>) =
             let cleavageScore = sequence |> Array.map AminoAcidSymbols.aminoAcidSymbol |> Digestion.CleavageScore.calculateCleavageScore
         
             //TODO: digestion hast changed from 1 based index to 0 based index, identify the numbers to change
@@ -62,9 +82,14 @@ module DPPOP =
             |> Digestion.BioArray.concernMissCleavages 0 3
             |> Seq.map calc
 
+        let createDigestionEfficiencyMapFromFasta (fa:seq<FastA.FastaItem<BioArray<AminoAcids.AminoAcid>>>) = 
+            fa
+            |> Seq.map (fun fi -> {fi with Sequence=fi.Sequence |> Array.filter (not << AminoAcids.isTerminator)})
+            |> Seq.collect (fun fi -> getDifestionEfficiency fi.Header fi.Sequence)
+            |> Map.ofSeq
 
         ///get the physicochemical properties of a peptide: length, MolecularWeight, NetCharge, PositiveCharge, NegativeCharge, piI, Relative frewuencies of polar, hydrophobic, and negatively charge amino acids
-        let getPhysicochemicalProperties (peptide:BioArray.BioArray<AminoAcidSymbols.AminoAcidSymbol>) =
+        let getPhysicochemicalProperties (peptide:BioArray<AminoAcidSymbol>) =
             let pI peptide = 
                 //default function for pKr of charged aminoacids
                 let pKrFunction = IsoelectricPoint.getpKr
@@ -96,6 +121,40 @@ module DPPOP =
                 negativeCharge / len
             |]
 
+
+        ///get all features of a peptide used for classification in dppop given a map that maps from (proteinID,Sequence) -> . 
+        let getPeptideFeatures (digestionEfficiencyMap:Map<(string*BioArray<AminoAcidSymbol>),(float*float*float)>) (protId:string) peptide =
+            let getIndex (a:AminoAcidSymbol) = (int a) - 65
+            // Relative amino acid frequency peptide features
+            let relFreq = 
+                let tmp = BioArray.toRelCompositionVector peptide
+                [|
+                    tmp.[getIndex AminoAcidSymbol.Ala];tmp.[getIndex AminoAcidSymbol.Cys];tmp.[getIndex AminoAcidSymbol.Asp];tmp.[getIndex AminoAcidSymbol.Glu];
+                    tmp.[getIndex AminoAcidSymbol.Phe];tmp.[getIndex AminoAcidSymbol.Gly];tmp.[getIndex AminoAcidSymbol.His];tmp.[getIndex AminoAcidSymbol.Ile];
+                    tmp.[getIndex AminoAcidSymbol.Lys];tmp.[getIndex AminoAcidSymbol.Leu];tmp.[getIndex AminoAcidSymbol.Met];tmp.[getIndex AminoAcidSymbol.Asn];
+                    tmp.[getIndex AminoAcidSymbol.Pro];tmp.[getIndex AminoAcidSymbol.Gln];tmp.[getIndex AminoAcidSymbol.Arg];tmp.[getIndex AminoAcidSymbol.Ser];
+                    tmp.[getIndex AminoAcidSymbol.Thr];tmp.[getIndex AminoAcidSymbol.Val];tmp.[getIndex AminoAcidSymbol.Trp];tmp.[getIndex AminoAcidSymbol.Tyr];        
+                |]
+
+            let physicochemical = getPhysicochemicalProperties peptide
+            let pf = 
+                peptideFeatures
+                |> Array.map (fun f -> peptide |> Array.averageBy f)
+
+
+            let digest = 
+                if digestionEfficiencyMap.ContainsKey (protId,peptide) then
+                    let a,b,c = digestionEfficiencyMap.[(protId,peptide)]
+                    Some [|a;b;c|]
+                else
+                    //printfn "%s - %A" protId peptide
+                    // [|0.;0.;0.|]
+                    None
+            match digest with
+            | Some v -> Array.concat [|relFreq;physicochemical;pf;v|] |> Some
+            | None -> None
+
+
     ///
     module Prediction =
         ()
\ No newline at end of file

From 511d75dcaad711a0484c2c2bf1ed5107ed260295 Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Wed, 20 Feb 2019 15:24:54 +0100
Subject: [PATCH 36/74] Add scoreBy function to Prediction module in dppop

---
 src/BioFSharp.ML/DPPOP.fs | 85 +++++++++++++++++++++++++++++++++++++--
 1 file changed, 82 insertions(+), 3 deletions(-)

diff --git a/src/BioFSharp.ML/DPPOP.fs b/src/BioFSharp.ML/DPPOP.fs
index 2f56364a..63b72037 100644
--- a/src/BioFSharp.ML/DPPOP.fs
+++ b/src/BioFSharp.ML/DPPOP.fs
@@ -1,7 +1,7 @@
 namespace BioFSharp.ML
 
 module DPPOP =
-    
+    open System.Collections.Generic
     open FSharpAux
     open FSharpAux.IO
     open BioFSharp
@@ -9,7 +9,38 @@ module DPPOP =
     open BioFSharp.BioArray
     open BioFSharp.Digestion
     open BioFSharp.AminoAcidSymbols
-  
+    open CNTK
+
+    // Input
+    type Qid = {
+        Id        : int
+        Rank      : int
+        Data      : float[]
+        ProtId    : string
+        Intensity : float
+        Sequence  : string
+    }
+
+    // Output
+    type ScoredQid = {
+        Id        : int
+        Rank      : int
+        Data      : float[]
+        ProtId    : string
+        Intensity : float
+        Sequence  : string
+        Score     : float
+        }
+
+    let createScoredID id rank data protID intensity sequence score = {
+        Id        = id
+        Rank      = rank
+        Data      = data
+        ProtId    = protID
+        Intensity = intensity
+        Sequence  = sequence
+        Score     = score
+        }
     ///
     module Classification =
 
@@ -157,4 +188,52 @@ module DPPOP =
 
     ///
     module Prediction =
-        ()
\ No newline at end of file
+
+        /// Loads a trained CNTK model (at path given by "model") and evaluates the scores for the given collection of qids (input)
+        // in the final pipeline the parameter model is probably better modeled by a unionCase ;)
+        let scoreBy (model:string) (data:Qid []) = 
+            let device = DeviceDescriptor.CPUDevice
+
+            let PeptidePredictor : Function = 
+                Function.Load(model,device)
+
+            ///////////Input 
+            let inputVar: Variable = PeptidePredictor.Arguments.Item 0
+
+            let inputShape = inputVar.Shape
+            /// Gets Size of one Feature Vector
+            let featureVectorLength = inputShape.[0] 
+
+            /// Extracts all Features and appends them, stores Values in a List
+            let featureData = 
+                let tmp = new System.Collections.Generic.List<float32>()
+                data |> Array.iter (fun x -> 
+                                    let data' = x.Data |> Array.map (fun x -> float32 (x))
+                                    tmp.AddRange(data')
+                                   )
+                tmp
+
+            /// Creates an input Batch
+            let inputValues = Value.CreateBatch(inputShape,featureData,device)
+
+            let inputMap = new Dictionary<Variable,Value>()
+            inputMap.Add(inputVar,inputValues)
+
+            ///////////Output
+            let outputVar : Variable = PeptidePredictor.Output
+
+            let outputMap = new Dictionary<Variable,Value>()
+            outputMap.Add(outputVar,null)
+
+            PeptidePredictor.Evaluate(inputMap,outputMap,device)
+
+            let outputValues = outputMap.[outputVar]
+
+            let preds = 
+                outputValues.GetDenseData<float32>(outputVar)
+                |> Seq.concat
+                |> Array.ofSeq
+
+            let res = 
+                Array.map2 (fun (data:Qid) preds -> createScoredID data.Id data.Rank data.Data data.ProtId data.Intensity data.Sequence (float preds)) data preds
+            res
\ No newline at end of file

From d5f11dd33338e870f993f5f91e4b1cb190d48704 Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Wed, 20 Feb 2019 16:39:09 +0100
Subject: [PATCH 37/74] Add model files used by the dppop web API as embedded
 resources to BioFSharp.ML

---
 src/BioFSharp.ML/BioFSharp.ML.fsproj           |   3 +++
 .../Resources/Chlamy5Times128.model            | Bin 0 -> 295455 bytes
 .../Resources/Yeast5Times128.model             | Bin 0 -> 295526 bytes
 3 files changed, 3 insertions(+)
 create mode 100644 src/BioFSharp.ML/Resources/Chlamy5Times128.model
 create mode 100644 src/BioFSharp.ML/Resources/Yeast5Times128.model

diff --git a/src/BioFSharp.ML/BioFSharp.ML.fsproj b/src/BioFSharp.ML/BioFSharp.ML.fsproj
index a77f8498..a32de5ee 100644
--- a/src/BioFSharp.ML/BioFSharp.ML.fsproj
+++ b/src/BioFSharp.ML/BioFSharp.ML.fsproj
@@ -20,6 +20,9 @@
     <None Include="CNTKLoadScript.fsx" />
     <Compile Include="CNTK.fs" />
     <Compile Include="DPPOP.fs" />
+    <!-- Resources -->
+    <EmbeddedResource Include="Resources\Chlamy5Times128.model" />
+    <EmbeddedResource Include="Resources\Yeast5Times128.model" />
     <None Include="paket.references" />
     <None Include="paket.template" />
   </ItemGroup>
diff --git a/src/BioFSharp.ML/Resources/Chlamy5Times128.model b/src/BioFSharp.ML/Resources/Chlamy5Times128.model
new file mode 100644
index 0000000000000000000000000000000000000000..7a0e22feb1875bac0c0d7a2d046e028b892f6f0a
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From c63a141a5e8595d9e41b6076b08ec775c37f704c Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Wed, 20 Feb 2019 16:39:40 +0100
Subject: [PATCH 38/74] Add embedded ressource loading for models to the dppop
 prediction module

---
 src/BioFSharp.ML/DPPOP.fs | 25 ++++++++++++++++++++++---
 1 file changed, 22 insertions(+), 3 deletions(-)

diff --git a/src/BioFSharp.ML/DPPOP.fs b/src/BioFSharp.ML/DPPOP.fs
index 63b72037..ee1907e5 100644
--- a/src/BioFSharp.ML/DPPOP.fs
+++ b/src/BioFSharp.ML/DPPOP.fs
@@ -2,6 +2,7 @@ namespace BioFSharp.ML
 
 module DPPOP =
     open System.Collections.Generic
+    open System.Reflection
     open FSharpAux
     open FSharpAux.IO
     open BioFSharp
@@ -188,14 +189,32 @@ module DPPOP =
 
     ///
     module Prediction =
+        open System.IO
+
+        type Model =
+            | Plant
+            | NonPlant
+            | Custom of string
+
+            static member getModelPath =
+                let assembly = Assembly.GetExecutingAssembly()
+                let resnames = assembly.GetManifestResourceNames();
+                function
+                | Plant         ->  match Array.tryFind (fun (r:string) -> r.Contains("Yeast5Times128.model")) resnames with
+                                    | Some path -> path
+                                    | _ -> failwithf "could not load model from embedded ressources, check package integrity"
+
+                | NonPlant      ->  match Array.tryFind (fun (r:string) -> r.Contains("Chlamy5Times128.model")) resnames with
+                                    | Some path -> path
+                                    | _ -> failwithf "could not load model from embedded ressources, check package integrity"
+                | Custom path   -> path
 
         /// Loads a trained CNTK model (at path given by "model") and evaluates the scores for the given collection of qids (input)
-        // in the final pipeline the parameter model is probably better modeled by a unionCase ;)
-        let scoreBy (model:string) (data:Qid []) = 
+        let scoreBy (model:Model) (data:Qid []) = 
             let device = DeviceDescriptor.CPUDevice
 
             let PeptidePredictor : Function = 
-                Function.Load(model,device)
+                Function.Load(Model.getModelPath model,device)
 
             ///////////Input 
             let inputVar: Variable = PeptidePredictor.Arguments.Item 0

From 93915e7fa6f79079f067c108ea755915dcf8842d Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Thu, 21 Feb 2019 10:57:39 +0100
Subject: [PATCH 39/74] Add helper functions for input/output of prediction in
 dppop

---
 src/BioFSharp.ML/DPPOP.fs | 26 +++++++++++++++++++-------
 1 file changed, 19 insertions(+), 7 deletions(-)

diff --git a/src/BioFSharp.ML/DPPOP.fs b/src/BioFSharp.ML/DPPOP.fs
index ee1907e5..ed79667b 100644
--- a/src/BioFSharp.ML/DPPOP.fs
+++ b/src/BioFSharp.ML/DPPOP.fs
@@ -1,6 +1,7 @@
 namespace BioFSharp.ML
 
 module DPPOP =
+
     open System.Collections.Generic
     open System.Reflection
     open FSharpAux
@@ -12,7 +13,7 @@ module DPPOP =
     open BioFSharp.AminoAcidSymbols
     open CNTK
 
-    // Input
+    // Input for prediction
     type Qid = {
         Id        : int
         Rank      : int
@@ -22,7 +23,16 @@ module DPPOP =
         Sequence  : string
     }
 
-    // Output
+    let createQID id rank data protID intensity sequence  = {
+        Id        = id
+        Rank      = rank
+        Data      = data
+        ProtId    = protID
+        Intensity = intensity
+        Sequence  = sequence
+        }
+
+    // Output of prediction
     type ScoredQid = {
         Id        : int
         Rank      : int
@@ -33,7 +43,7 @@ module DPPOP =
         Score     : float
         }
 
-    let createScoredID id rank data protID intensity sequence score = {
+    let createScoredQID id rank data protID intensity sequence score = {
         Id        = id
         Rank      = rank
         Data      = data
@@ -42,6 +52,8 @@ module DPPOP =
         Sequence  = sequence
         Score     = score
         }
+
+
     ///
     module Classification =
 
@@ -96,7 +108,7 @@ module DPPOP =
             let cleavageScore = sequence |> Array.map AminoAcidSymbols.aminoAcidSymbol |> Digestion.CleavageScore.calculateCleavageScore
         
             //TODO: digestion hast changed from 1 based index to 0 based index, identify the numbers to change
-            let getStart index = if index < 2 then 0. else cleavageScore.[index-1]
+            let getStart index = if index < 2 then 0. else cleavageScore.[index-1]//pretty sure this one
             let getEnd index = if index >= cleavageScore.Length  then 0. else cleavageScore.[index]
 
 
@@ -104,7 +116,7 @@ module DPPOP =
                 if p.MissCleavages < 1 then
                     (protId,p.PepSequence |> Seq.map AminoAcidSymbols.aminoAcidSymbol |> Seq.toArray ),(getStart p.CleavageStart,0.,getEnd p.CleavageEnd)
                 else
-                    let inter' = p.MissCleavages - 1 |> float
+                    let inter' = p.MissCleavages - 1 |> float // maybe this one
                     let s = getStart p.CleavageStart                
                     let e = getEnd p.CleavageEnd
                     // let inter' = inter - s - e
@@ -183,7 +195,7 @@ module DPPOP =
                     // [|0.;0.;0.|]
                     None
             match digest with
-            | Some v -> Array.concat [|relFreq;physicochemical;pf;v|] |> Some
+            | Some v -> Array.concat [|relFreq;physicochemical;pf;v|] |> Some //TO_DO -> return QID instead of feature data array
             | None -> None
 
 
@@ -254,5 +266,5 @@ module DPPOP =
                 |> Array.ofSeq
 
             let res = 
-                Array.map2 (fun (data:Qid) preds -> createScoredID data.Id data.Rank data.Data data.ProtId data.Intensity data.Sequence (float preds)) data preds
+                Array.map2 (fun (data:Qid) preds -> createScoredQID data.Id data.Rank data.Data data.ProtId data.Intensity data.Sequence (float preds)) data preds
             res
\ No newline at end of file

From 3253eab5cca3a58dd446f4eb6cfde77f5acf4c5e Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Thu, 21 Feb 2019 18:15:54 +0100
Subject: [PATCH 40/74] Add multiple tests for dppop, bug in classification

---
 src/BioFSharp.ML/BioFSharp.ML.fsproj |   1 +
 src/BioFSharp.ML/BioFSharp.ML.fsx    | 170 +++++++++++++++++++++++++++
 src/BioFSharp.ML/CNTKLoadScript.fsx  |   1 -
 src/BioFSharp.ML/DPPOP.fs            |  63 ++++++----
 4 files changed, 210 insertions(+), 25 deletions(-)
 create mode 100644 src/BioFSharp.ML/BioFSharp.ML.fsx

diff --git a/src/BioFSharp.ML/BioFSharp.ML.fsproj b/src/BioFSharp.ML/BioFSharp.ML.fsproj
index a32de5ee..6202f152 100644
--- a/src/BioFSharp.ML/BioFSharp.ML.fsproj
+++ b/src/BioFSharp.ML/BioFSharp.ML.fsproj
@@ -16,6 +16,7 @@
     <Configurations>Debug;Release;Mono</Configurations>
   </PropertyGroup>
   <ItemGroup>
+    <None Include="BioFSharp.ML.fsx" />
     <Compile Include="AssemblyInfo.fs" />
     <None Include="CNTKLoadScript.fsx" />
     <Compile Include="CNTK.fs" />
diff --git a/src/BioFSharp.ML/BioFSharp.ML.fsx b/src/BioFSharp.ML/BioFSharp.ML.fsx
new file mode 100644
index 00000000..6f8f3621
--- /dev/null
+++ b/src/BioFSharp.ML/BioFSharp.ML.fsx
@@ -0,0 +1,170 @@
+#load "CNTKLoadscript.fsx"
+open CNTKLoadscript
+
+CNTKLoadscript.resolveCNTKDependencies ()
+
+#r @"..\..\packages\FSharpAux\lib\netstandard2.0\FSharpAux.dll"
+#r @"..\..\packages\FSharpAux.IO\lib\netstandard2.0\FSharpAux.IO.dll"
+#r @"..\..\packages\FSharp.Stats\lib\netstandard2.0\FSharp.Stats.dll"
+#I @"..\..\bin\BioFSharp.ML\netstandard2.0"
+#r @"BioFSharp.dll"
+#r "BioFSharp.IO"
+//#r "BioFSharp.ML
+#load "DPPOP.fs"
+
+open BioFSharp.ML.DPPOP
+open BioFSharp.IO
+open BioFSharp
+open BioFSharp.IO.FastA
+open FSharpAux
+
+
+type Qid = {
+    Id        : int
+    Rank      : int
+    Data      : float[]
+    ProtId    : string
+    Intensity : float
+    Sequence  : string
+}
+
+let getQid str =
+    let m = System.Text.RegularExpressions.Regex.Match(str,@"([\d]*) qid:([\d]*) ([\d]*:([-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?) )*#p:(\S*) i:(-?[\d]*.[\d]*) s:(\S*)")
+    if m.Success then
+        let arr = [|for c in m.Groups.[4].Captures -> float c.Value|]
+        {Id=int (m.Groups.[2].Value);Rank=int (m.Groups.[1].Value);Data=arr;ProtId=m.Groups.[6].Value;Intensity=float (m.Groups.[7].Value);Sequence=m.Groups.[8].Value}
+    else
+        {Id=(-1);Rank=(-1);Data=[||];ProtId="";Intensity=nan;Sequence=""}
+
+let test = getQid "1 qid:0 1:0.000000 2:0.000000 3:0.000000 4:0.000000 5:0.333333 6:0.000000 7:0.000000 8:0.000000 9:0.111111 10:0.000000 11:0.111111 12:0.111111 13:0.000000 14:0.000000 15:0.000000 16:0.222222 17:0.000000 18:0.000000 19:0.111111 20:0.000000 21:9.000000 22:1175.363298 23:1.000000 24:1.000000 25:0.000000 26:-0.359141 27:0.444444 28:0.444444 29:0.000000 30:17.992222 31:3.656667 32:-0.044444 33:0.071111 34:0.946667 35:6.023333 36:3.837778 37:0.074444 38:-0.400000 39:0.929000 40:1.043333 41:4.500000 42:1.244444 43:-0.185153 44:0.000000 45:-0.083359 #p:ATCG00500.1 pacid=19637947 transcript=ATCG00500.1 locus=ATCG00500 ID=ATCG00500.1.TAIR10 annot-version=TAIR10 i:1.000000 s:SWFNFMFSK"
+
+let testFeats = 
+    "1:0.000000 2:0.000000 3:0.000000 4:0.000000 5:0.333333 6:0.000000 7:0.000000 8:0.000000 9:0.111111 10:0.000000 11:0.111111 12:0.111111 13:0.000000 14:0.000000 15:0.000000 16:0.222222 17:0.000000 18:0.000000 19:0.111111 20:0.000000 21:9.000000 22:1175.363298 23:1.000000 24:1.000000 25:0.000000 26:-0.359141 27:0.444444 28:0.444444 29:0.000000 30:17.992222 31:3.656667 32:-0.044444 33:0.071111 34:0.946667 35:6.023333 36:3.837778 37:0.074444 38:-0.400000 39:0.929000 40:1.043333 41:4.500000 42:1.244444 43:-0.185153 44:0.000000 45:-0.083359"
+    |> String.split ' '
+    |> Array.map (fun x -> float (x.Split(':').[1]))
+
+
+let chlamyProteome = 
+    FastA.fromFile BioArray.ofAminoAcidString @"C:\Users\Kevin\Desktop\Chlamy_JGI5_5.fasta"
+    |> List.ofSeq
+
+let distinctPeptides = Classification.getDistinctTrypticPeptidesFromFasta chlamyProteome
+
+let testProt = List.find (fun (x:FastaItem<'a>) -> x.Header = @"Cre02.g120100.t1.2 Ribulose-1,5-bisphosphate carboxylase/oxygenase small subunit 1, chloroplast precursor ALS=RBCS1 DBV=JGI5.5 GN=RBCS1 OS=Chlamydomonas reinhardtii SV=2 TOU=Cre") chlamyProteome
+
+//let efficMap = Classification.createDigestionEfficiencyMapFromFasta chlamyProteome
+
+
+let protId = testProt.Header
+let gigestionEfficiencyMap = Classification.createDigestionEfficiencyMapFromFasta (seq { yield testProt})
+let digested =
+    Classification.digestTryptic testProt.Sequence
+    |> Seq.map (fun x -> BioArray.toString x)
+    |> List.ofSeq
+
+let candidatePeptides = 
+    digested
+    |> Seq.filter (fun p -> distinctPeptides.Contains(p))
+    |> Seq.map (fun p -> Classification.getPeptideFeatures gigestionEfficiencyMap protId (BioArray.ofAminoAcidSymbolString p))
+    |> Array.ofSeq
+    |> Array.choose id
+
+Prediction.scoreBy (Prediction.Model.Custom @"C:\Users\Kevin\source\repos\CSBiology\BioFSharp\src\BioFSharp.ML\Resources\Chlamy5Times128.model") candidatePeptides
+|> Array.map (fun x -> x.Sequence,abs x.PredictionScore)
+|> (fun x ->    let max = 
+                    Array.maxBy (fun (_,y )-> y) x
+                    |> snd
+                x |> Array.map (fun (p,s) -> p,(s/max))
+        )
+|> Array.sortByDescending (fun (_,s) -> s)
+
+open FSharpAux.IO
+open FSharp.Stats
+
+type Item = {
+    Query: int*string
+    Rank : int
+    Features:float array
+    }
+
+let getData path = 
+    FileIO.readFile  path 
+    |> Seq.map (fun line -> 
+                    let comment = line |> String.split '#'
+                    comment.[0].Trim()
+                    |> String.split ' ' 
+                    |> Array.mapi (fun i x -> 
+                        if i = 0 then x else x.Split ':' |> Array.item 1 )
+                    |> fun processedLine -> 
+                        let rank = processedLine.[0] |> int
+                        let query = processedLine.[1] |> int 
+                        let feats = 
+                            processedLine.[2..processedLine.Length-1] 
+                            |> Array.map float
+                        rank,(query,comment.[1]),feats
+                )
+    |> Array.ofSeq
+    |> Array.unzip3 
+    |> (fun (rank,query,feats) ->
+            let normFeats = 
+                feats 
+                |> JaggedArray.transpose
+                /// Hier kommt dann ein Vektor mit länge 45 == anzahl der Features raus. 
+                |> Array.map (fun x -> 
+                                /// Diesen Mean speichern
+                                let mean = FSharp.Stats.Seq.mean x
+                                /// Diese Varianz speichern
+                                let var = FSharp.Stats.Seq.stDev x 
+                                /// Hier erfolgt die Normierung, heißt du musst in deinem Vektor n tuple (mean,varianz) speichern um neue daten zu normieren
+                                var,mean
+                                )
+            normFeats
+            )
+
+let normChlamy = getData @"C:\Users\Kevin\Documents\Downloads\unique_allproteins_chlamy_withoutMiss_withInSilico_12032018.dat"
+let normYeast = getData @"C:\Users\Kevin\Documents\Downloads\unique_allproteins_yeast_withoutMiss_withInSilico_12032018.dat"
+
+let testP:PredictionInput = {
+    ProtId = ""
+    Data = testFeats
+    Sequence = "SWFNFMFSK"
+}
+
+let testProtein = 
+    FastA.fromFileEnumerator BioArray.ofAminoAcidString
+
+        [">Test;";
+        "MEKSWFNFMFSKGELEYRGELSKAMDSFAPGEKTTISQDRFIYDMDKNFY";
+        "GWDERSSYSSSYSNNVDLLVSSKDIRNFISDDTFFVRDSNKNSYSIFFDK";
+        "KKKIFEIDNDFSDLEKFFYSYCSSSYLNNRSKGDNDLHYDPYIKDTKYNC";
+        "TNHINSCIDSYFRSYICIDNNFLIDSNNFNESYIYNFICSESGKIRESKN";
+        "YKIRTNRNRSNLISSKDFDITQNYNQLWIQCDNCYGLMYKKVKMNVCEQC";
+        "GHYLKMSSSERIELLIDPGTWNPMDEDMVSADPIKFHSKEEPYKNRIDSA";
+        "QKTTGLTDAVQTGTGQLNGIPVALGVMDFRFMGGSMGSVVGEKITRLIEY";
+        "ATNQCLPLILVCSSGGARMQEGSLSLMQMAKISSVLCDYQSSKKLFYISI";
+        "LTSPTTGGVTASFGMLGDIIIAEPYAYIAFAGKRVIEQTLKKAVPEGSQA";
+        "AESLLRKGLLDAIVPRNLLKGVLSELFQLHAFFPLNTN"]
+
+    |> Seq.item 0
+
+let gigestionEfficiencyMap2 = Classification.createDigestionEfficiencyMapFromFasta (seq { yield testProtein})
+
+let digested2 =
+    Classification.digestTryptic testProtein.Sequence
+    |> Seq.map (fun x -> BioArray.toString x)
+    |> List.ofSeq
+
+let candidatePeptides2 = 
+    digested2
+    |> Seq.map (fun p -> Classification.getPeptideFeatures gigestionEfficiencyMap2 "Test;" (BioArray.ofAminoAcidSymbolString p))
+    |> Array.ofSeq
+    |> Array.choose id
+
+candidatePeptides
+|> Array.map (fun x -> {x with Data= (Array.map2 (fun d (stDev,mean) -> if nan.Equals((d-mean)/stDev) then 0. else (d-mean)/stDev) ) x.Data normChlamy })
+|> Prediction.scoreBy (Prediction.Model.Custom @"C:\Users\Kevin\source\repos\CSBiology\BioFSharp\src\BioFSharp.ML\Resources\Chlamy5Times128.model")
+|> Array.map (fun x -> x.Sequence,x.PredictionScore)
+|> Array.sortByDescending (fun (_,s) -> s)
+|> Array.mapi (fun i (p,x) -> printfn "%20s\t%.4f" p x) 
+
+Prediction.scoreBy (Prediction.Model.Custom @"C:\Users\Kevin\source\repos\CSBiology\BioFSharp\src\BioFSharp.ML\Resources\Chlamy5Times128.model") [|testP|]
\ No newline at end of file
diff --git a/src/BioFSharp.ML/CNTKLoadScript.fsx b/src/BioFSharp.ML/CNTKLoadScript.fsx
index 514ffe0c..f5ee4f5a 100644
--- a/src/BioFSharp.ML/CNTKLoadScript.fsx
+++ b/src/BioFSharp.ML/CNTKLoadScript.fsx
@@ -1,4 +1,3 @@
-
 open System
 open System.IO
 
diff --git a/src/BioFSharp.ML/DPPOP.fs b/src/BioFSharp.ML/DPPOP.fs
index ed79667b..0efb328e 100644
--- a/src/BioFSharp.ML/DPPOP.fs
+++ b/src/BioFSharp.ML/DPPOP.fs
@@ -13,25 +13,28 @@ module DPPOP =
     open BioFSharp.AminoAcidSymbols
     open CNTK
 
-    // Input for prediction
-    type Qid = {
-        Id        : int
-        Rank      : int
+    // Input for learning
+    type PredictionInput = {
         Data      : float[]
         ProtId    : string
-        Intensity : float
         Sequence  : string
     }
 
-    let createQID id rank data protID intensity sequence  = {
-        Id        = id
-        Rank      = rank
+    let createPredictionInput data protID sequence  = {
         Data      = data
         ProtId    = protID
-        Intensity = intensity
         Sequence  = sequence
         }
 
+
+    type PredictionOutput = {
+        ProteinId: string
+        Sequence: string
+        PredictionScore: float
+    }
+
+    let createPredictionOutput pId sequence score = {ProteinId = pId; Sequence = sequence; PredictionScore = score}
+
     // Output of prediction
     type ScoredQid = {
         Id        : int
@@ -56,6 +59,7 @@ module DPPOP =
 
     ///
     module Classification =
+        open FSharpAux
 
         let private peptideFeatures =
             [|
@@ -85,7 +89,7 @@ module DPPOP =
         ///Tryptic digestion of an amino acid sequence with the settings used for the dppop web API
         let digestTryptic (aminoAcidSeq:BioArray<AminoAcids.AminoAcid>) =
             aminoAcidSeq
-            |> digestTrypticWith 3 6 
+            |> digestTrypticWith 0 6 
 
         ///
         let getDistinctTrypticPeptidesFromFasta (fa:seq<FastA.FastaItem<BioArray<AminoAcids.AminoAcid>>>)= 
@@ -104,12 +108,12 @@ module DPPOP =
             |> getDistinctTrypticPeptidesFromFasta
 
 
-        let getDifestionEfficiency (protId) (sequence:BioArray<AminoAcids.AminoAcid>) =
+        let getDigestionEfficiency (protId) (sequence) =
             let cleavageScore = sequence |> Array.map AminoAcidSymbols.aminoAcidSymbol |> Digestion.CleavageScore.calculateCleavageScore
         
             //TODO: digestion hast changed from 1 based index to 0 based index, identify the numbers to change
-            let getStart index = if index < 2 then 0. else cleavageScore.[index-1]//pretty sure this one
-            let getEnd index = if index >= cleavageScore.Length  then 0. else cleavageScore.[index]
+            let getStart index = if index < 2 then 0. else cleavageScore.[index]//pretty sure this one
+            let getEnd index = if index >= cleavageScore.Length-1  then 0. else cleavageScore.[index-1]
 
 
             let calc (p:DigestedPeptide<int>) =
@@ -129,7 +133,7 @@ module DPPOP =
         let createDigestionEfficiencyMapFromFasta (fa:seq<FastA.FastaItem<BioArray<AminoAcids.AminoAcid>>>) = 
             fa
             |> Seq.map (fun fi -> {fi with Sequence=fi.Sequence |> Array.filter (not << AminoAcids.isTerminator)})
-            |> Seq.collect (fun fi -> getDifestionEfficiency fi.Header fi.Sequence)
+            |> Seq.collect (fun fi -> getDigestionEfficiency fi.Header fi.Sequence)
             |> Map.ofSeq
 
         ///get the physicochemical properties of a peptide: length, MolecularWeight, NetCharge, PositiveCharge, NegativeCharge, piI, Relative frewuencies of polar, hydrophobic, and negatively charge amino acids
@@ -167,7 +171,8 @@ module DPPOP =
 
 
         ///get all features of a peptide used for classification in dppop given a map that maps from (proteinID,Sequence) -> . 
-        let getPeptideFeatures (digestionEfficiencyMap:Map<(string*BioArray<AminoAcidSymbol>),(float*float*float)>) (protId:string) peptide =
+        let getPeptideFeatures (digestionEfficiencyMap:Map<(string*BioArray<AminoAcidSymbol>),(float*float*float)>) (protId:string) (peptide) =
+            let peptide' = peptide |> Array.map (fun x -> (x :> IBioItem).Symbol) |> String.fromCharArray
             let getIndex (a:AminoAcidSymbol) = (int a) - 65
             // Relative amino acid frequency peptide features
             let relFreq = 
@@ -195,10 +200,10 @@ module DPPOP =
                     // [|0.;0.;0.|]
                     None
             match digest with
-            | Some v -> Array.concat [|relFreq;physicochemical;pf;v|] |> Some //TO_DO -> return QID instead of feature data array
+            | Some v -> let inp = createPredictionInput (Array.concat [|relFreq;physicochemical;pf;v|]) protId (peptide')
+                        Some inp 
             | None -> None
 
-
     ///
     module Prediction =
         open System.IO
@@ -208,21 +213,30 @@ module DPPOP =
             | NonPlant
             | Custom of string
 
-            static member getModelPath =
+            static member getModelPathFromAssembly =
                 let assembly = Assembly.GetExecutingAssembly()
                 let resnames = assembly.GetManifestResourceNames();
                 function
-                | Plant         ->  match Array.tryFind (fun (r:string) -> r.Contains("Yeast5Times128.model")) resnames with
+                | Plant         ->  match Array.tryFind (fun (r:string) -> r.Contains("Chlamy5Times128.model")) resnames with
                                     | Some path -> path
                                     | _ -> failwithf "could not load model from embedded ressources, check package integrity"
 
-                | NonPlant      ->  match Array.tryFind (fun (r:string) -> r.Contains("Chlamy5Times128.model")) resnames with
+                | NonPlant      ->  match Array.tryFind (fun (r:string) -> r.Contains("Yeast5Times128.model.model")) resnames with
                                     | Some path -> path
                                     | _ -> failwithf "could not load model from embedded ressources, check package integrity"
                 | Custom path   -> path
 
+            static member getModelPath =
+                function
+                | Plant         ->  ""
+
+                | NonPlant      ->  ""
+
+                | Custom path   -> path
+            
+
         /// Loads a trained CNTK model (at path given by "model") and evaluates the scores for the given collection of qids (input)
-        let scoreBy (model:Model) (data:Qid []) = 
+        let scoreBy (model:Model) (data:PredictionInput []) = 
             let device = DeviceDescriptor.CPUDevice
 
             let PeptidePredictor : Function = 
@@ -238,7 +252,7 @@ module DPPOP =
             /// Extracts all Features and appends them, stores Values in a List
             let featureData = 
                 let tmp = new System.Collections.Generic.List<float32>()
-                data |> Array.iter (fun x -> 
+                data |> Array.iter(fun x -> 
                                     let data' = x.Data |> Array.map (fun x -> float32 (x))
                                     tmp.AddRange(data')
                                    )
@@ -266,5 +280,6 @@ module DPPOP =
                 |> Array.ofSeq
 
             let res = 
-                Array.map2 (fun (data:Qid) preds -> createScoredQID data.Id data.Rank data.Data data.ProtId data.Intensity data.Sequence (float preds)) data preds
-            res
\ No newline at end of file
+                Array.map2 (fun (data:PredictionInput) preds -> createPredictionOutput data.ProtId data.Sequence (float preds)) data preds
+            res
+

From 3e8d4ac1ac54ef4ff86fd71d9cc850ef9ad52c4a Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Fri, 22 Feb 2019 16:17:26 +0100
Subject: [PATCH 41/74] fix wrong calculation of features pI and cleavage
 score, add working prediction function to script

---
 src/BioFSharp.ML/BioFSharp.ML.fsx | 124 ++++-----
 src/BioFSharp.ML/DPPOP.fs         | 432 +++++++++++++++++++++++++++++-
 2 files changed, 475 insertions(+), 81 deletions(-)

diff --git a/src/BioFSharp.ML/BioFSharp.ML.fsx b/src/BioFSharp.ML/BioFSharp.ML.fsx
index 6f8f3621..2bc05af1 100644
--- a/src/BioFSharp.ML/BioFSharp.ML.fsx
+++ b/src/BioFSharp.ML/BioFSharp.ML.fsx
@@ -28,21 +28,6 @@ type Qid = {
     Sequence  : string
 }
 
-let getQid str =
-    let m = System.Text.RegularExpressions.Regex.Match(str,@"([\d]*) qid:([\d]*) ([\d]*:([-+]?[0-9]*\.?[0-9]+([eE][-+]?[0-9]+)?) )*#p:(\S*) i:(-?[\d]*.[\d]*) s:(\S*)")
-    if m.Success then
-        let arr = [|for c in m.Groups.[4].Captures -> float c.Value|]
-        {Id=int (m.Groups.[2].Value);Rank=int (m.Groups.[1].Value);Data=arr;ProtId=m.Groups.[6].Value;Intensity=float (m.Groups.[7].Value);Sequence=m.Groups.[8].Value}
-    else
-        {Id=(-1);Rank=(-1);Data=[||];ProtId="";Intensity=nan;Sequence=""}
-
-let test = getQid "1 qid:0 1:0.000000 2:0.000000 3:0.000000 4:0.000000 5:0.333333 6:0.000000 7:0.000000 8:0.000000 9:0.111111 10:0.000000 11:0.111111 12:0.111111 13:0.000000 14:0.000000 15:0.000000 16:0.222222 17:0.000000 18:0.000000 19:0.111111 20:0.000000 21:9.000000 22:1175.363298 23:1.000000 24:1.000000 25:0.000000 26:-0.359141 27:0.444444 28:0.444444 29:0.000000 30:17.992222 31:3.656667 32:-0.044444 33:0.071111 34:0.946667 35:6.023333 36:3.837778 37:0.074444 38:-0.400000 39:0.929000 40:1.043333 41:4.500000 42:1.244444 43:-0.185153 44:0.000000 45:-0.083359 #p:ATCG00500.1 pacid=19637947 transcript=ATCG00500.1 locus=ATCG00500 ID=ATCG00500.1.TAIR10 annot-version=TAIR10 i:1.000000 s:SWFNFMFSK"
-
-let testFeats = 
-    "1:0.000000 2:0.000000 3:0.000000 4:0.000000 5:0.333333 6:0.000000 7:0.000000 8:0.000000 9:0.111111 10:0.000000 11:0.111111 12:0.111111 13:0.000000 14:0.000000 15:0.000000 16:0.222222 17:0.000000 18:0.000000 19:0.111111 20:0.000000 21:9.000000 22:1175.363298 23:1.000000 24:1.000000 25:0.000000 26:-0.359141 27:0.444444 28:0.444444 29:0.000000 30:17.992222 31:3.656667 32:-0.044444 33:0.071111 34:0.946667 35:6.023333 36:3.837778 37:0.074444 38:-0.400000 39:0.929000 40:1.043333 41:4.500000 42:1.244444 43:-0.185153 44:0.000000 45:-0.083359"
-    |> String.split ' '
-    |> Array.map (fun x -> float (x.Split(':').[1]))
-
 
 let chlamyProteome = 
     FastA.fromFile BioArray.ofAminoAcidString @"C:\Users\Kevin\Desktop\Chlamy_JGI5_5.fasta"
@@ -55,37 +40,12 @@ let testProt = List.find (fun (x:FastaItem<'a>) -> x.Header = @"Cre02.g120100.t1
 //let efficMap = Classification.createDigestionEfficiencyMapFromFasta chlamyProteome
 
 
-let protId = testProt.Header
-let gigestionEfficiencyMap = Classification.createDigestionEfficiencyMapFromFasta (seq { yield testProt})
-let digested =
-    Classification.digestTryptic testProt.Sequence
-    |> Seq.map (fun x -> BioArray.toString x)
-    |> List.ofSeq
-
-let candidatePeptides = 
-    digested
-    |> Seq.filter (fun p -> distinctPeptides.Contains(p))
-    |> Seq.map (fun p -> Classification.getPeptideFeatures gigestionEfficiencyMap protId (BioArray.ofAminoAcidSymbolString p))
-    |> Array.ofSeq
-    |> Array.choose id
-
-Prediction.scoreBy (Prediction.Model.Custom @"C:\Users\Kevin\source\repos\CSBiology\BioFSharp\src\BioFSharp.ML\Resources\Chlamy5Times128.model") candidatePeptides
-|> Array.map (fun x -> x.Sequence,abs x.PredictionScore)
-|> (fun x ->    let max = 
-                    Array.maxBy (fun (_,y )-> y) x
-                    |> snd
-                x |> Array.map (fun (p,s) -> p,(s/max))
-        )
-|> Array.sortByDescending (fun (_,s) -> s)
 
 open FSharpAux.IO
 open FSharp.Stats
+open BioFSharp.Elements
+
 
-type Item = {
-    Query: int*string
-    Rank : int
-    Features:float array
-    }
 
 let getData path = 
     FileIO.readFile  path 
@@ -124,39 +84,21 @@ let getData path =
 let normChlamy = getData @"C:\Users\Kevin\Documents\Downloads\unique_allproteins_chlamy_withoutMiss_withInSilico_12032018.dat"
 let normYeast = getData @"C:\Users\Kevin\Documents\Downloads\unique_allproteins_yeast_withoutMiss_withInSilico_12032018.dat"
 
-let testP:PredictionInput = {
-    ProtId = ""
-    Data = testFeats
-    Sequence = "SWFNFMFSK"
-}
-
-let testProtein = 
-    FastA.fromFileEnumerator BioArray.ofAminoAcidString
-
-        [">Test;";
-        "MEKSWFNFMFSKGELEYRGELSKAMDSFAPGEKTTISQDRFIYDMDKNFY";
-        "GWDERSSYSSSYSNNVDLLVSSKDIRNFISDDTFFVRDSNKNSYSIFFDK";
-        "KKKIFEIDNDFSDLEKFFYSYCSSSYLNNRSKGDNDLHYDPYIKDTKYNC";
-        "TNHINSCIDSYFRSYICIDNNFLIDSNNFNESYIYNFICSESGKIRESKN";
-        "YKIRTNRNRSNLISSKDFDITQNYNQLWIQCDNCYGLMYKKVKMNVCEQC";
-        "GHYLKMSSSERIELLIDPGTWNPMDEDMVSADPIKFHSKEEPYKNRIDSA";
-        "QKTTGLTDAVQTGTGQLNGIPVALGVMDFRFMGGSMGSVVGEKITRLIEY";
-        "ATNQCLPLILVCSSGGARMQEGSLSLMQMAKISSVLCDYQSSKKLFYISI";
-        "LTSPTTGGVTASFGMLGDIIIAEPYAYIAFAGKRVIEQTLKKAVPEGSQA";
-        "AESLLRKGLLDAIVPRNLLKGVLSELFQLHAFFPLNTN"]
+//======================================= for timo
 
-    |> Seq.item 0
+//wenn die function unten nciht geht, hiermit gehts auf jeden fall
 
-let gigestionEfficiencyMap2 = Classification.createDigestionEfficiencyMapFromFasta (seq { yield testProtein})
-
-let digested2 =
-    Classification.digestTryptic testProtein.Sequence
+let protId = testProt.Header
+let gigestionEfficiencyMap = Classification.createDigestionEfficiencyMapFromFasta (seq { yield testProt})
+let digested =
+    Classification.digestTryptic testProt.Sequence
     |> Seq.map (fun x -> BioArray.toString x)
     |> List.ofSeq
 
-let candidatePeptides2 = 
-    digested2
-    |> Seq.map (fun p -> Classification.getPeptideFeatures gigestionEfficiencyMap2 "Test;" (BioArray.ofAminoAcidSymbolString p))
+let candidatePeptides = 
+    digested
+    |> Seq.filter (fun p -> distinctPeptides.Contains(p))
+    |> Seq.map (fun p -> Classification.getPeptideFeatures gigestionEfficiencyMap protId (BioArray.ofAminoAcidSymbolString p))
     |> Array.ofSeq
     |> Array.choose id
 
@@ -165,6 +107,44 @@ candidatePeptides
 |> Prediction.scoreBy (Prediction.Model.Custom @"C:\Users\Kevin\source\repos\CSBiology\BioFSharp\src\BioFSharp.ML\Resources\Chlamy5Times128.model")
 |> Array.map (fun x -> x.Sequence,x.PredictionScore)
 |> Array.sortByDescending (fun (_,s) -> s)
-|> Array.mapi (fun i (p,x) -> printfn "%20s\t%.4f" p x) 
+|> fun x -> let max = Array.maxBy (fun (_,s) -> s) x |> snd
+            x |> Array.map (fun (sequence,score) -> if score >= 0. then (sequence,(score/max)) else (sequence,0.))
+|> Array.mapi (fun i (p,x) -> printfn "%40s\t%.2f" p x) 
+
+
+let scoreFastasAgainstProteome (proteome:FastaItem<'a> list) (proteinsOfInterest: FastaItem<'a> list)  =
+
+    printfn "distinct"
+    let distinctPeptides = Classification.getDistinctTrypticPeptidesFromFasta proteome
+    //printfn "%A" distinctPeptides
+    printfn "effic map"
+    let digestionEfficiencyMap = Classification.createDigestionEfficiencyMapFromFasta proteinsOfInterest
+    //printfn "%A" digestionEfficiencyMap
+    proteinsOfInterest
+    |> List.map (fun protein ->
+                                let protId = protein.Header
+                                printfn "digesting"
+                                let digested =
+                                    Classification.digestTryptic protein.Sequence
+                                    |> Seq.map (fun x -> BioArray.toString x)
+                                    |> Seq.filter (fun peptide -> distinctPeptides.Contains peptide)
+                                    |> List.ofSeq
+                                printfn "candidates"
+                                let candidatePeptides = 
+                                    digested
+                                    |> Seq.filter (fun p -> distinctPeptides.Contains(p))
+                                    |> Seq.map (fun p -> Classification.getPeptideFeatures digestionEfficiencyMap protId (BioArray.ofAminoAcidSymbolString p))
+                                    |> Array.ofSeq
+                                    |> Array.choose id
+                                printfn "scoring"
+                                candidatePeptides
+                                |> Array.map (fun x -> {x with Data= (Array.map2 (fun d (stDev,mean) -> if nan.Equals((d-mean)/stDev) then 0. else (d-mean)/stDev) ) x.Data normChlamy })
+                                |> Prediction.scoreBy (Prediction.Model.Custom @"C:\Users\Kevin\source\repos\CSBiology\BioFSharp\src\BioFSharp.ML\Resources\Chlamy5Times128.model")
+                                |> Array.sortByDescending (fun (x) -> x.PredictionScore)
+                                |> fun x -> let max = (Array.maxBy (fun (x) -> x.PredictionScore) x).PredictionScore 
+                                            x |> Array.map (fun (x) -> if x.PredictionScore >= 0. then {x with PredictionScore = (x.PredictionScore/max)} else {x with PredictionScore = 0.0})
+        )
+    
+scoreFastasAgainstProteome chlamyProteome [testProt]
 
-Prediction.scoreBy (Prediction.Model.Custom @"C:\Users\Kevin\source\repos\CSBiology\BioFSharp\src\BioFSharp.ML\Resources\Chlamy5Times128.model") [|testP|]
\ No newline at end of file
+1+1
\ No newline at end of file
diff --git a/src/BioFSharp.ML/DPPOP.fs b/src/BioFSharp.ML/DPPOP.fs
index 0efb328e..27ee7f4f 100644
--- a/src/BioFSharp.ML/DPPOP.fs
+++ b/src/BioFSharp.ML/DPPOP.fs
@@ -2,6 +2,394 @@ namespace BioFSharp.ML
 
 module DPPOP =
 
+    // use old functionality due to recent changes in original library, needs fixing later
+    module internal IsoelectricPoint2 = 
+        open BioFSharp
+        open AminoAcidSymbols
+        open AminoProperties
+
+        ///Finds the value in an interval for which a given function returns a value close to 0 
+        let private tryFindRoot func accuracy lowerBound upperBound maxIter = 
+            let acc = abs accuracy
+            let rec loop a b i = 
+                let c = (a + b)/2.
+                let fc = func c
+                if (abs fc) < acc then 
+                    Some c
+                else
+                    if i = maxIter then None
+                    else 
+                        if sign fc = sign (func a) then loop c b (i+1)
+                        else loop a c (i+1)
+
+            let checkConditions a b = 
+                let fa = func a
+                let fb = func b
+                if (abs fa) < acc then Some a
+                elif (abs fb) < acc then Some b
+                else 
+                    if fa < 0. then 
+                        if fb > 0. then
+                            loop a b 0
+                        else None
+                    else 
+                        if fb < 0. then 
+                            loop a b 0
+                        else None
+            if lowerBound < upperBound then checkConditions lowerBound upperBound
+            else checkConditions upperBound lowerBound
+
+        ///Maps AminoAcidSymbol to default pK value of it's sidechain. Returns 0.0 if sidechain is neither acidic nor basic
+        let getpKr  = initGetAminoProperty AminoProperty.PKr
+
+        ///Finds the pH for which the global charge of the aaSeq is closer to 0 than the given accuracy.
+        let tryFind (pKrFunc: AminoAcidSymbol -> float) accuracy (aaSeq : AminoAcidSymbol seq) = 
+            let en = aaSeq.GetEnumerator()
+            let compVec = Array.zeroCreate 26
+            let rec loop current =
+                match en.MoveNext() with
+                | false ->
+                    current
+                | true ->
+                    let index = (int (BioItem.symbol en.Current)) - 65
+                    compVec.[index] <- compVec.[index] + 1
+                    loop en.Current
+            match en.MoveNext() with 
+            |false -> None
+            |true -> 
+                compVec.[(int (BioItem.symbol en.Current)) - 65] <- 1            
+                let nTerm,cTerm = en.Current, loop en.Current
+            
+                let f pH = 
+                    let posChargeState = 
+                        let CR = 10. ** (7.4 - pH)
+                        CR/(CR+1.)
+                        +
+                        Seq.fold 
+                            (fun chargeState aa -> 
+                                let CR = 10. ** ((pKrFunc aa) - pH)
+                                let partialCharge = CR/(CR+1.)
+                                let count = float compVec.[(int (BioItem.symbol aa)) - 65]                  
+                                chargeState + partialCharge * count
+                                )
+                            0.
+                            AminoSymbolSetPosCharged
+                    let negChargeState =
+                        let CR = 10. ** (pH - 3.9)
+                        CR/(CR+1.)
+                        +
+                        Seq.fold 
+                            (fun chargeState aa -> 
+                                let CR = 10. ** (pH - (pKrFunc aa))
+                                let partialCharge = CR/(CR+1.)
+                                let count = float compVec.[(int (BioItem.symbol aa)) - 65]                  
+                                chargeState + partialCharge * count
+                                )
+                            0.
+                            AminoSymbolSetNegCharged
+                    posChargeState - negChargeState
+                tryFindRoot f accuracy 0. 14. 50
+                |> Option.map (fun pH -> pH, f pH)
+
+    module Digestion2 =
+        open BioFSharp
+        open AminoAcids
+        open FSharpAux
+
+        /// p4 p3 p2 p1 || p1' p2'
+        type Protease = {
+            Name : string
+            Expression : AminoAcid option -> AminoAcid option
+                      -> AminoAcid option -> AminoAcid option
+                      -> AminoAcid option-> AminoAcid option -> bool    
+            }
+
+        ///Creates a Protease from given name and motifFunction f
+        let createProtease name f =
+             {Name = name; Expression = f}
+
+        /// Digested peptide
+        // TODO: type of ProteinID to 'a; rename "missCleavageStart" to "cleavageStart"; Same for ..End..
+        type DigestedPeptide = {
+            ///Identifier of protein
+            ProteinID: int
+            ///
+            MissCleavages: int
+            MissCleavageStart:int
+            MissCleavageEnd: int
+            ///Sequence of peptide
+            PepSequence: AminoAcid list
+            }
+
+        ///Creates digested peptide from given information
+        let createDigestedPeptide proteinID missCleavages missCleavageStart missCleavageEnd pepSequence = {
+             ProteinID=proteinID
+             MissCleavages=missCleavages
+             MissCleavageStart=missCleavageStart
+             MissCleavageEnd=missCleavageEnd
+             PepSequence=pepSequence
+             }
+   
+        ///Returns true, if AminoAcid array resembles cutting site of given protease, else returns false
+        // TODO: rename
+        let isCutingSite (protease:Protease) (arr:AminoAcid option[]) =
+            match arr with
+            | [|p4; p3; p2; p1; p1'; p2';|] -> protease.Expression p4 p3 p2 p1 p1' p2'
+            | _ -> false
+
+        [<AutoOpen>]
+        ///Contains functions for digesting AminoAcid sequences
+        module BioSeq =
+        
+            /// Returns current value,array tuple (current, [|prefix; current; suffix)
+            let motivy prefixLength suffixLength (source: seq<'T>) =    
+                if prefixLength < 0 then invalidArg "prefixLength" "Input must be non negative"
+                if suffixLength < 0 then invalidArg "suffixLength" "Input must be non negative"
+                let windowSize = prefixLength + suffixLength + 1
+                //if windowSize <= 0 then invalidArg "windowSize" "Input must be non zero"
+    
+                seq {   let arr = Array.create windowSize None
+                        let r = ref (suffixLength ) 
+                        let i = ref (prefixLength) 
+                        use e = source.GetEnumerator()
+                        while e.MoveNext() do
+                            arr.[!i] <- Some e.Current   // ! get while := set
+                            i := (!i + 1) % windowSize
+                            if !r = 0 then
+                                let tmp = Array.init windowSize (fun j -> arr.[(!i+j) % windowSize])
+                                yield (tmp.[prefixLength].Value,tmp)
+                            else
+                            r := (!r - 1) 
+                        // continue shifting for suffixLength  
+                        let arr = Array.init windowSize (fun j -> arr.[(!i+j) % windowSize])
+                        for i = 1 to suffixLength do
+                            let tmp = Array.create windowSize None
+                            Array.blit arr i tmp 0 (arr.Length-i)
+                            yield (tmp.[prefixLength].Value,tmp)
+                            }
+
+            ///Cuts AminoAcid sequence at each place, where the sequence fits the cutting pattern of the protease. Returns sequence of resulting AminoAcid sequences
+            let digest (protease:Protease) (aas:seq<AminoAcid>) =
+
+                let groupAfter f (input:seq<_>) =     
+                    let rec group (en:System.Collections.Generic.IEnumerator<_>) cont acc c  =            
+                            if not(f en.Current) && en.MoveNext() then
+                                group en (fun l -> cont <| c::l) acc (fst en.Current) // modified!
+                            else
+                                (fun l -> cont <| c::l) []
+                    seq{
+                        use en = input.GetEnumerator()
+                        while en.MoveNext() do
+                            yield group en id [] (fst en.Current) }// modified! 
+
+                aas
+                |> motivy 3 2
+                |> groupAfter (fun (c,arr) -> isCutingSite protease arr)       
+
+
+        [<AutoOpen>]
+        ///Contains functions for digesting AminoAcid arrays
+        module BioArray =
+
+            /// Returns current value,array tuple (current, [|prefix; current; suffix|])
+            let motivy prefixLength suffixLength (source: 'T []) =    
+                if prefixLength < 0 then invalidArg "prefixLength" "Input must be non negative"
+                if suffixLength < 0 then invalidArg "suffixLength" "Input must be non negative"
+                let windowSize = prefixLength + suffixLength + 1
+
+                Array.init (source.Length) 
+                    (fun i ->
+                        let motive =
+                            Array.init windowSize 
+                                (fun ii -> 
+                                    if i+ii < prefixLength || (i+ii-prefixLength) > (source.Length-1) then
+                                        None 
+                                    else
+                                        Some source.[i+ii-prefixLength])
+                        source.[i],motive
+                    )
+
+            /// Takes Proteinsequence as input and returns Array of resulting DigestedPeptides
+            let digest (protease: Protease) (proteinID: int) (aas: AminoAcid []) =
+                let aasLength = aas.Length
+                if aasLength = 0 then [||]
+                else
+                let rec groupAfter f acc lowercounter counter (aasWithOption: (AminoAcid*'a []) []) =
+                    if counter = aasLength-1 then (createDigestedPeptide proteinID 0 (lowercounter+1) (counter+1) (aas.[lowercounter.. counter]|> Array.toList))::acc |> List.rev 
+                    else 
+                        match (f aasWithOption.[counter]) with
+                        | true  -> groupAfter f ((createDigestedPeptide proteinID 0 (lowercounter+1) (counter+1) (aas.[lowercounter.. counter]|> Array.toList))::acc) (counter+1) (counter+1) aasWithOption 
+                        | false -> groupAfter f acc lowercounter (counter+1) aasWithOption
+                aas 
+                |> motivy 3 2 
+                |> (groupAfter (fun (c,arr) -> isCutingSite protease arr) [] 0 0) 
+                |> List.toArray
+
+
+
+            /// Takes Array of DigestedPeptides and and returns Array of DigestedPeptides including those resulting of one or more Misscleavage events
+            let concernMissCleavages (minMissCleavages:int) (maxMisscleavages:int) (digestedPeptidesA:(DigestedPeptide) []) =
+                if digestedPeptidesA = [||] then [||]
+                else
+                let lengthOfPeptideL = digestedPeptidesA.Length
+                let minToMaxMissCleavagesL = [minMissCleavages.. maxMisscleavages]
+                let rec connectDigestedPeptides acc (digestedPeptidesA: DigestedPeptide []) (fstPepIdx:int)  (lastPepIdx:int) currentMissCleavages =
+                    if lengthOfPeptideL < lastPepIdx then acc
+                    else
+                    match lastPepIdx with
+                    |x when lastPepIdx = lengthOfPeptideL -> acc
+                    |_ ->   
+                        let currentPeptideSeq = 
+                            (digestedPeptidesA.[fstPepIdx.. lastPepIdx]) 
+                            |> Array.map (fun digpep -> digpep.PepSequence) 
+                            |> List.concat
+                        let currentPeptide = 
+                            createDigestedPeptide digestedPeptidesA.[0].ProteinID (currentMissCleavages) digestedPeptidesA.[fstPepIdx].MissCleavageStart 
+                                digestedPeptidesA.[lastPepIdx].MissCleavageEnd currentPeptideSeq
+                    
+                        connectDigestedPeptides (currentPeptide::acc) digestedPeptidesA (fstPepIdx+1) (lastPepIdx+1) currentMissCleavages
+        
+                minToMaxMissCleavagesL
+                |> List.map (fun x ->  (connectDigestedPeptides [] (digestedPeptidesA) 0 x x)) 
+                |> List.concat
+                |> Array.ofList
+
+        ///Contains frequently needed proteases
+        //TODO: switch to better list system
+        module Table = 
+            ///Possible inputs: "Trypsin", "Lys-C"
+            let getProteaseBy name = 
+                match name with
+                | "Trypsin" ->
+                    createProtease "Trypsin" (let _p1 = [AminoAcid.Lys;AminoAcid.Arg] |> Set.ofList 
+                                              fun p4 p3 p2 p1 p1' p2' -> 
+                                              match p1,p1' with
+                                              | Some a1,Some a1' -> _p1.Contains(a1) && not (a1' = AminoAcid.Pro)
+                                              | _   -> false                     
+                                             )       
+                 
+                   
+                | "Lys-C"  ->
+                    createProtease "Lys-C" (let _p1 = [AminoAcid.Lys] |> Set.ofList
+                                            fun p4 p3 p2 p1 p1' p2' -> 
+                                            match p1 with
+                                            | Some a1 -> _p1.Contains(a1)
+                                            | _ -> false
+                                           )    
+
+
+    
+    
+        // Implementation of CleavageScore [ref: Prediction of Missed Cleavage Sites in Tryptic Peptides Aids Protein Identification in Proteomics
+        //                                       Jennifer A. Siepen,1 Emma-Jayne Keevil,1 David Knight,1 and Simon J. Hubbard 
+        //                                       PMC 2009 April 3 ]
+        // As smaller the CleavageScore as more like is the cleavage
+        // A CleavageScore over a threshold of 0.5 makes the cleavage unlikely
+        //
+        // Digestion site nomenclature  :     p4  p3  p2  p1  CS p'1 p'2 p'3 p'4 
+        // Digestion site Order in Array:     p'1 p'2 p'3 p'4 CS p4  p3  p2  p1 
+    
+        /// Get cleaved probability
+        module CleavageScore =
+        
+            open AminoAcidSymbols
+
+            /// Get cleaved probability
+            let getCleavedP (a:AminoAcidSymbol) index =
+                match a with
+                | Field AminoAcidSymbol.Ala -> Array.get (   [| 0.0186237213392114  ;  0.00420022515410901 ; 3.53002332739628e-05 ; 0.00133092924208546 ; -0.0049122447091631 ; -0.00626781185306248 ; -0.00113516316915836 ; 0.00392961759045261 ; 0.0 ; |] ) index          
+                | Field AminoAcidSymbol.Cys -> Array.get (   [| 0.0173071318266984  ;  0.0182362544270455  ; 0.0058884097224481 ; 0.00192544607949062 ; 0.01095597703868 ; 0.0148254346379286 ; 0.0219373168460715 ; 0.0112312454730355 ; 0.0 ; |] ) index      
+                | Field AminoAcidSymbol.Asp -> Array.get (   [| -0.007133815548037  ; -0.0118184470690743  ; 0.00654705296026112 ; 0.0067050281150376 ; 0.0141624132472289 ; 0.0099568688324829 ; 0.000929377266564833 ; -0.0162973823115694 ; 0.0 ; |] ) index
+                | Field AminoAcidSymbol.Glu -> Array.get (   [| -0.0124248587558356 ; -0.0232307606334326  ; 0.00181031130741747 ; 0.00716014784841427 ; 0.00818034396259026 ; -0.00222127914039957 ; 0.0028442937155881 ; 0.00491926832574982 ; 0.0 ; |] ) index
+                | Field AminoAcidSymbol.Phe -> Array.get (   [| 0.0119920426834694  ;  0.0139395144782525  ; 0.00468781345674047 ; 0.00297659657226406 ; 0.0101203450370329 ; 0.0144613722136596 ; 0.0280184052564126 ; 0.0181982754958097 ; 0.0 ; |] ) index 
+                | Field AminoAcidSymbol.Gly -> Array.get (   [| -8.20312810020782e-05 ; -0.00290995754241101 ; 0.000209352903511755 ; 0.00371362222983421 ; -0.000318027050528464 ; 0.000868058270173546 ; 0.000330198733098511 ; -0.00346452584212206 ; 0.0 ; |] ) index     
+                | Field AminoAcidSymbol.His -> Array.get (   [| 0.0117663765407453 ; 0.0184516214958325 ; 0.0133219958800885 ; 0.00914181836068942 ; 0.00578955397457641 ; 0.00455527468070269 ; 0.020885755843452 ; 0.00594142776223056 ; 0.0 ; |] ) index  
+                | Field AminoAcidSymbol.Ile -> Array.get (   [| 0.0199421197114211 ; 0.0138750181207925 ; 0.00102285937033262 ; 0.00455976059407499 ; 0.00384378298672882 ; 0.00131189125848209 ; -0.000352115411225422 ; 0.00565904209703786 ; 0.0 ; |] ) index    
+                | Field AminoAcidSymbol.Lys -> Array.get (   [| 0.00402270759345742 ; -0.0148551046432945 ; -0.0267866580116544 ; -0.043014650796067 ; -0.0426349905702423 ; -0.044153635141278 ; -0.0498530534413316 ; -0.0497578863798243 ; -0.0106125875004242 ; |] ) index
+                | Field AminoAcidSymbol.Leu -> Array.get (   [| 0.0147945517930332 ; 0.00748424375471079 ; 0.00219706314393281 ; 0.00457080341133138 ; 0.00188686459291307 ; 0.00508630706016019 ; 0.0015271894185259 ; 0.000930249394099852 ; 0.0 ; |] ) index      
+                | Field AminoAcidSymbol.Met -> Array.get (   [| 0.0212654895269526 ; -0.0087793419126029 ; -0.013142656172641 ; -0.00273285530984907 ; 0.00754132801219614 ; -0.00524147923293532 ; 0.0057657018440194 ; -0.0101222284297051 ; 0.0 ; |] ) index    
+                | Field AminoAcidSymbol.Asn -> Array.get (   [| 0.0153786428896758 ; -0.00122862317011291 ; 0.00644852823507257 ; 0.0143452805729061 ; 0.00863951037114175 ; 0.0111926226367841 ; 0.010514806562435 ; 0.000459581898316416 ; 0.0 ; |] ) index   
+                | Field AminoAcidSymbol.Pyl -> 0.    
+                | Field AminoAcidSymbol.Pro -> Array.get (   [| -1.408135429711 ; -0.0151176661385177 ; 0.000582621641907323 ; 0.00559968095391454 ; 0.0103237181563291 ; 0.0150543502357306 ; 0.00487552628651554 ; 0.0258005600513561 ; 0.0 ; |] ) index    
+                | Field AminoAcidSymbol.Gln -> Array.get (   [| 0.0218723992037776 ; 0.0101618904516775 ; 0.0109962160318145 ; 0.00779255049091823 ; -0.00238950679147767 ; 0.00636975003212183 ; 0.012161600167981 ; 0.0104019447570531 ; 0.0 ; |] ) index    
+                | Field AminoAcidSymbol.Arg -> Array.get (   [| -0.0206030273840874 ; -0.0245971841699276 ; -0.0427821442802085 ; -0.0566332092070675 ; -0.0559191548111558 ; -0.0455394380519306 ; -0.0541455813655727 ; -0.0538609149609292 ; 0.0112126601842253 ; |] ) index     
+                | Field AminoAcidSymbol.Ser -> Array.get (   [| -0.00414728931498034 ; -0.00607359115820411 ; 0.00688957312924048 ; -0.00101967408837821 ; 0.00155119425371577 ; -0.00188774397621617 ; -0.00179609780733301 ; 0.00120217171057805 ; 0.0 ; |] ) index        
+                | Field AminoAcidSymbol.Thr -> Array.get (   [| 0.0115728837855243 ; 0.00871709724548706 ; 0.00208777500908572 ; 3.77150826628033e-06 ; 0.00437580160216219 ; 0.00526322191736816 ; -0.0022521384724719 ; 0.00746782714495857 ; 0.0 ; |] ) index     
+                | Field AminoAcidSymbol.Sel -> 0.
+                | Field AminoAcidSymbol.Val -> Array.get (   [| 0.00681194613657833 ; 0.0173429094275379 ; 0.00479136512294075 ; 0.00825865300614361 ; 0.00493316169438667 ; 0.00417320066605687 ; 0.00917321806055152 ; 0.00952970722162894 ; 0.0 ; |] ) index        
+                | Field AminoAcidSymbol.Trp -> Array.get (   [| 0.0306856368818309 ; 0.00282917821310596 ; 0.00730387808155344 ; 0.0120257729838156 ; 0.00693320815473958 ; 0.0181272910523906 ; 0.0254494100003613 ; 0.0354451553685568 ; 0.0 ; |] ) index    
+                | Field AminoAcidSymbol.Tyr -> Array.get (   [| 0.0194284810017644 ; 0.0127667737830556 ; 0.00498714111480968 ; 0.00476543997301542 ; -0.00523499887692041 ; 0.0152488432689032 ; 0.0194801608035318 ; 0.0168451463172139 ; 0.0 ; |] ) index   
+             
+                | Field AminoAcidSymbol.Xaa -> Array.get (   [| -0.0395949915379296 ; 0.00616249902274598 ; -0.0395949915379296 ; -0.0395949915379296 ; -0.011566267937686 ; -0.090747513985311 ; 0.0183969554397552 ; 0.0853437450703708 ; 0.0 ; |] ) index        
+                | Field AminoAcidSymbol.Xle -> 0. // nan // TODO average IL L
+                | Field AminoAcidSymbol.Glx -> Array.get (   [| 0.0853437450703708 ; nan ; nan ; nan ; 0.0853437450703708 ; 0.0853437450703708 ; nan ; nan ; nan ; |] ) index
+                | Field AminoAcidSymbol.Asx -> Array.get (   [| nan ; 0.0853437450703708 ; nan ; 0.0853437450703708 ; 0.0853437450703708 ; 0.0853437450703708 ; nan ; nan ; nan ; |] ) index
+                                       
+                | Field AminoAcidSymbol.Gap ->  Array.get (   [| 0.0853437450703708 ; -0.0332362471694817 ; -0.00965307329340537 ; 0.0276120364797184 ; 0.0 ; 0.0 ; 0.0 ; 0.0 ; 0.0 ; |] ) index //+
+                | Field AminoAcidSymbol.Ter -> Array.get (   [| 0.0 ; 0.0 ; 0.0 ; 0.0 ; 0.0809346261653139 ; 0.0688146873864017 ; -0.00598639055684963 ; -0.190862666868579 ; 0.0 ; |] ) index
+                // | '+'      -> Array.get (   [| 0.0853437450703708 ; -0.0332362471694817 ; -0.00965307329340537 ; 0.0276120364797184 ; 0.0 ; 0.0 ; 0.0 ; 0.0 ; 0.0 ; |] ) index                                     
+                | _ -> 0.
+
+
+            /// Get missed probability
+            let getMissedP (a:AminoAcidSymbol) index =
+                match a with
+                | Field AminoAcidSymbol.Ala -> Array.get (   [| -0.0978752075888718 ; -0.0198847901320386 ; -0.000162599309729288 ; -0.00618230263814537 ; 0.0219309154288239 ; 0.0277509980548175 ; 0.00518962066798522 ; -0.0185699461081312 ; 0.0 ; |] ) index
+                | Field AminoAcidSymbol.Cys -> Array.get (   [| -0.0900299925122872 ; -0.0955491607057649 ; -0.0281974726429136 ; -0.00897879962781697 ; -0.0543599833494246 ; -0.075678654240404 ; -0.118382665495958 ; -0.055836336165553 ; 0.0 ; |] ) index
+                | Field AminoAcidSymbol.Asp -> Array.get (   [| 0.0314193812682074 ; 0.0506231703962375 ; -0.0314932243949499 ; -0.0322881887450678 ; -0.0719369441334252 ; -0.0490509678757512 ; -0.00430576272835574 ; 0.0680412256217175 ; 0.0 ; |] ) index
+                | Field AminoAcidSymbol.Glu -> Array.get (   [| 0.053033404763815 ; 0.0933726218622424 ; -0.00843551965998847 ; -0.0345882434083597 ; -0.039797629165997 ; 0.0100851603709803 ; -0.0133442628224803 ; -0.0234020070165263 ; 0.0 ; |] ) index
+                | Field AminoAcidSymbol.Phe -> Array.get (   [| -0.0599479594033155 ; -0.0706875113660484 ; -0.0222660916680952 ; -0.0139772319849951 ; -0.0499143795822267 ; -0.0736193995313521 ; -0.159199188226274 ; -0.0953219453246492 ; 0.0 ; |] ) index
+                | Field AminoAcidSymbol.Gly -> Array.get (   [| 0.000377565111733786 ; 0.0131546928606713 ; -0.000965402581785676 ; -0.0175238898661841 ; 0.00146155865238389 ; -0.00402007022809444 ; -0.00152385762818177 ; 0.0156073024880689 ; 0.0 ; |] ) index
+                | Field AminoAcidSymbol.His -> Array.get (   [| -0.0587235591508078 ; -0.0968402609563878 ; -0.0672480561621474 ; -0.0447764411487796 ; -0.0277053940254705 ; -0.021617235705912 ; -0.111752086596945 ; -0.0284616589594472 ; 0.0 ; |] ) index
+                | Field AminoAcidSymbol.Ile -> Array.get (   [| -0.105900364403556 ; -0.0703267734771773 ; -0.00474174668456256 ; -0.0216391778358078 ; -0.0181538887728747 ; -0.00609311139032893 ; 0.00161786388127948 ; -0.0270567632506103 ; 0.0 ; |] ) index
+                | Field AminoAcidSymbol.Lys -> Array.get (   [| -0.0190217159063933 ; 0.0625277225670337 ; 0.105665409640322 ; 0.156626255550412 ; 0.155520296424895 ; 0.159921600947166 ; 0.175921830105783 ; 0.175661135601301 ; 0.045780112741825 ; |] ) index 
+                | Field AminoAcidSymbol.Leu -> Array.get (   [| -0.0755035242375552 ; -0.0362350755152361 ; -0.0102637359244067 ; -0.0216931977051885 ; -0.00879665556808435 ; -0.0242240132320469 ; -0.00710306174657736 ; -0.00430982772116158 ; 0.0 ; |] ) index
+                | Field AminoAcidSymbol.Met -> Array.get (   [| -0.114132974344623 ; 0.0382858518051329 ; 0.0558648649150308 ; 0.0123678582184007 ; -0.0365259139536316 ; 0.0233533371391882 ; -0.0275867644275067 ; 0.0437912585812453 ; 0.0 ; |] ) index
+                | Field AminoAcidSymbol.Asn -> Array.get (   [| -0.0788299287119621 ; 0.00561354121363955 ; -0.0309983090244586 ; -0.0729651571272533 ; -0.0421668411875381 ; -0.0556288300737603 ; -0.05200619945784 ; -0.00212273527092521 ; 0.0 ; |] ) index
+                | Field AminoAcidSymbol.Pyl -> 0.
+                | Field AminoAcidSymbol.Pro -> Array.get (   [| 0.734415886060518 ; 0.0635380307218723 ; -0.00269318400929317 ; -0.0267621290007437 ; -0.0509913667336383 ; -0.0769793817145727 ; -0.0231870591559591 ; -0.143797826856209 ; 0.0 ; |] ) index
+                | Field AminoAcidSymbol.Gln -> Array.get (   [| -0.117969916479998 ; -0.0501341304713985 ; -0.0545754266914563 ; -0.0378086424322195 ; 0.0108374287670045 ; -0.0306030716008546 ; -0.0608706268016039 ; -0.05140647211982 ; 0.0 ; |] ) index
+                | Field AminoAcidSymbol.Arg -> Array.get (   [| 0.0839923310796518 ; 0.098149568952218 ; 0.15594940772927 ; 0.193963194795178 ; 0.192111114311861 ; 0.163886132848834 ; 0.187463071487379 ; 0.186710603099994 ; -0.0557364696622383 ; |] ) index
+                | Field AminoAcidSymbol.Ser -> Array.get (   [| 0.0186037055032237 ; 0.026922998856415 ; -0.0332190722669007 ; 0.00466508103872825 ; -0.00721584368297066 ; 0.00858895217038756 ; 0.00817672965188891 ; -0.00557951790496735 ; 0.0 ; |] ) index
+                | Field AminoAcidSymbol.Thr -> Array.get (   [| -0.0576769689205623 ; -0.0425687027718217 ; -0.00974617373848127 ; -1.73687197929421e-05 ; -0.0207404654555115 ; -0.0250966660897753 ; 0.0102232743918174 ; -0.0361514776936105 ; 0.0 ; |] ) index
+                | Field AminoAcidSymbol.Sel -> 0.
+                | Field AminoAcidSymbol.Val -> Array.get (   [| -0.0328272141698239 ; -0.0902410077930348 ; -0.0227738520402987 ; -0.0402005991445456 ; -0.0234703056642569 ; -0.0197532660165449 ; -0.0449401919765487 ; -0.0468044755798308 ; 0.0 ; |] ) index
+                | Field AminoAcidSymbol.Trp -> Array.get (   [| -0.178586262592309 ; -0.0132720175157153 ; -0.0353176592986856 ; -0.0601313220751986 ; -0.0334395263233619 ; -0.0948976405530249 ; -0.141415693210588 ; -0.215820560584245 ; 0.0 ; |] ) index 
+                | Field AminoAcidSymbol.Tyr -> Array.get (   [| -0.1027532603019 ; -0.0641827923770768 ; -0.0237357867488708 ; -0.0226466622914581 ; 0.0233253947565591 ; -0.0780881261688707 ; -0.103068708688225 ; -0.0873159356295266 ; 0.0 ; |] ) index
+             
+                | Field AminoAcidSymbol.Xaa -> Array.get (   [| 0.146525928646086 ; -0.0295653304095948 ; 0.146525928646086 ; 0.146525928646086 ; 0.0496159156380304 ; 0.271464665254386 ; -0.0965121200402077 ; 0.0 ; 0.0 ; |] ) index
+                | Field AminoAcidSymbol.Xle -> 0. // nan // TODO average IL L                                                                                             
+                | Field AminoAcidSymbol.Glx -> Array.get (   [| 0.0 ; nan ; 0.0 ; nan ; 0.0 ; 0.0 ; 0.0 ; 0.0 ;  nan; |] ) index
+                | Field AminoAcidSymbol.Asx -> Array.get (   [| nan ; 0.0 ; nan ; 0.0 ; 0.0 ; 0.0 ; nan ; nan ; nan ; |] ) index
+                                       
+                | Field AminoAcidSymbol.Gap -> 0.
+                | Field AminoAcidSymbol.Ter -> Array.get (   [| 0.0 ; 0.0 ; 0.0 ; 0.0 ; -1.2470492746235 ; -0.679188613161495 ; 0.0265506115693381 ; 0.421226985587719 ; 0.0 ; |] ) index       
+                // Nterminal    | '+'      -> Array.get (   [| 0.0 ; 0.126871240649617 ; 0.0418777246061289 ; -0.156330115182119 ; 0.0 ; 0.0 ; 0.0 ; 0.0 ; 0.0 ; |] ) index                                     
+                | _ -> 0.
+
+        
+
+            let calculateCleavageScore (source:BioArray.BioArray<AminoAcidSymbol>) =
+                let n = 4       
+                let lastIndex = source.Length - 1
+        
+                let get a i = 
+                    (getMissedP a i) - (getCleavedP a i)
+        
+                Array.init source.Length
+                    (fun i -> 
+                        match i with
+                        | pos when pos < n -> 
+                            Array.foldSub (fun (i,acc) v -> (i+1,acc + get v i) ) (0,0.0) source 0 (pos+n) 
+                            |> snd
+                        | pos when pos+n > lastIndex  ->  
+                            Array.foldSub (fun (i,acc) v -> (i+1,acc + get v i) ) (0,0.0) source (pos-n) lastIndex 
+                            |> snd
+                        | _ -> 
+                            Array.foldSub (fun (i,acc) v -> (i+1,acc + get v i) ) (0,0.0) source (i-n) (i+n) 
+                            |> snd
+                    )
+
     open System.Collections.Generic
     open System.Reflection
     open FSharpAux
@@ -81,12 +469,12 @@ module DPPOP =
 
         ///Tryptic digestion of an amino acid sequence with the ability to control the maximal amount of misscleavages and filtering of a minimal peptide length
         let digestTrypticWith (maxMissCleavages:int) (minPeptideLength:int) (aminoAcidSeq:BioArray<AminoAcids.AminoAcid>) =
-            Digestion.BioArray.digest (Digestion.Table.getProteaseBy "Trypsin") 0 aminoAcidSeq
-            |> Digestion.BioArray.concernMissCleavages 0 maxMissCleavages
+            Digestion2.BioArray.digest (Digestion2.Table.getProteaseBy "Trypsin") 0 aminoAcidSeq
+            |> Digestion2.BioArray.concernMissCleavages 0 maxMissCleavages
             |> Seq.map (fun p -> p.PepSequence |> List.toArray)
             |> Seq.filter (fun p -> p.Length > minPeptideLength)
 
-        ///Tryptic digestion of an amino acid sequence with the settings used for the dppop web API
+        ///Tryptic Digestion2 of an amino acid sequence with the settings used for the dppop web API
         let digestTryptic (aminoAcidSeq:BioArray<AminoAcids.AminoAcid>) =
             aminoAcidSeq
             |> digestTrypticWith 0 6 
@@ -107,13 +495,39 @@ module DPPOP =
             |> FastA.fromFile BioArray.ofAminoAcidString
             |> getDistinctTrypticPeptidesFromFasta
 
+        let effic (protId) (sequence:BioArray.BioArray<AminoAcids.AminoAcid>) =
+                let cs = sequence |> Array.map AminoAcidSymbols.aminoAcidSymbol |> Digestion2.CleavageScore.calculateCleavageScore
+        
+                let getStart index = if index < 2 then 0. else cs.[index-1]
+                let getEnd index = if index >= cs.Length  then 0. else cs.[index]
+
+                let calc (p:Digestion2.DigestedPeptide) =
+                    if p.MissCleavages < 1 then
+                        (protId,p.PepSequence |> Seq.map AminoAcidSymbols.aminoAcidSymbol |> Seq.toArray ),(getStart p.MissCleavageStart,0.,getEnd p.MissCleavageEnd)
+                    else
+                        let inter' = p.MissCleavages - 1 |> float
+
+                            // let offset = p.MissCleavageStart 
+                            // Digestion2.BioArray.digest (Digestion2.Table.getProteaseBy "Trypsin") 0 (p.PepSequence |> List.toArray)
+                            // |> Seq.sumBy (fun c -> getStart (c.MissCleavageStart+offset-1) +  getEnd (c.MissCleavageEnd+offset-1))
+                    
+
+                        let s = getStart p.MissCleavageStart                
+                        let e = getEnd p.MissCleavageEnd
+                        // let inter' = inter - s - e
+                        (protId,p.PepSequence |> Seq.map AminoAcidSymbols.aminoAcidSymbol |> Seq.toArray),(s,inter',e)
+
+                Digestion2.BioArray.digest (Digestion2.Table.getProteaseBy "Trypsin") 0 sequence
+                |> Digestion2.BioArray.concernMissCleavages 0 3
+                |> Seq.map calc
 
         let getDigestionEfficiency (protId) (sequence) =
             let cleavageScore = sequence |> Array.map AminoAcidSymbols.aminoAcidSymbol |> Digestion.CleavageScore.calculateCleavageScore
         
             //TODO: digestion hast changed from 1 based index to 0 based index, identify the numbers to change
+            //ERROR HERE
             let getStart index = if index < 2 then 0. else cleavageScore.[index]//pretty sure this one
-            let getEnd index = if index >= cleavageScore.Length-1  then 0. else cleavageScore.[index-1]
+            let getEnd index = if index >= cleavageScore.Length-1  then 0. else cleavageScore.[index]
 
 
             let calc (p:DigestedPeptide<int>) =
@@ -133,18 +547,17 @@ module DPPOP =
         let createDigestionEfficiencyMapFromFasta (fa:seq<FastA.FastaItem<BioArray<AminoAcids.AminoAcid>>>) = 
             fa
             |> Seq.map (fun fi -> {fi with Sequence=fi.Sequence |> Array.filter (not << AminoAcids.isTerminator)})
-            |> Seq.collect (fun fi -> getDigestionEfficiency fi.Header fi.Sequence)
+            |> Seq.collect (fun fi -> effic fi.Header fi.Sequence)
             |> Map.ofSeq
 
         ///get the physicochemical properties of a peptide: length, MolecularWeight, NetCharge, PositiveCharge, NegativeCharge, piI, Relative frewuencies of polar, hydrophobic, and negatively charge amino acids
         let getPhysicochemicalProperties (peptide:BioArray<AminoAcidSymbol>) =
             let pI peptide = 
                 //default function for pKr of charged aminoacids
-                let pKrFunction = IsoelectricPoint.getpKr
-                match IsoelectricPoint.tryFind pKrFunction 0.5 peptide with
-                | Some (pk) -> pk
+                let pKrFunction = IsoelectricPoint2.getpKr
+                match IsoelectricPoint2.tryFind pKrFunction 0.5 peptide with
+                | Some (ph,pk) -> pk
                 | None -> 0.
-
             let len = float peptide.Length
             let positiveCharge = peptide |> Seq.countIf AminoAcidSymbols.isPosCharged |> float
             let negativeCharge = peptide |> Seq.countIf AminoAcidSymbols.isNegCharged |> float
@@ -160,6 +573,7 @@ module DPPOP =
                 // NegativeCharge        
                 negativeCharge
                 // piI
+                //ERROR HERE
                 pI peptide      
                 //RelFreqPolar
                 peptide |> Seq.countIf AminoAcidSymbols.isPolar |> fun x -> float x / len  

From 9168fa02c4fe8f82fa7076fef4402097a91767d7 Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Mon, 25 Feb 2019 08:37:55 +0100
Subject: [PATCH 42/74] Add z normalization of features by costom norm vector
 or premade chlamy/yeast vectors

---
 src/BioFSharp.ML/DPPOP.fs | 95 +++++++++++++++++++++++++++++----------
 1 file changed, 72 insertions(+), 23 deletions(-)

diff --git a/src/BioFSharp.ML/DPPOP.fs b/src/BioFSharp.ML/DPPOP.fs
index 27ee7f4f..ae6324a8 100644
--- a/src/BioFSharp.ML/DPPOP.fs
+++ b/src/BioFSharp.ML/DPPOP.fs
@@ -91,7 +91,7 @@ module DPPOP =
                 tryFindRoot f accuracy 0. 14. 50
                 |> Option.map (fun pH -> pH, f pH)
 
-    module Digestion2 =
+    module internal Digestion2 =
         open BioFSharp
         open AminoAcids
         open FSharpAux
@@ -423,28 +423,6 @@ module DPPOP =
 
     let createPredictionOutput pId sequence score = {ProteinId = pId; Sequence = sequence; PredictionScore = score}
 
-    // Output of prediction
-    type ScoredQid = {
-        Id        : int
-        Rank      : int
-        Data      : float[]
-        ProtId    : string
-        Intensity : float
-        Sequence  : string
-        Score     : float
-        }
-
-    let createScoredQID id rank data protID intensity sequence score = {
-        Id        = id
-        Rank      = rank
-        Data      = data
-        ProtId    = protID
-        Intensity = intensity
-        Sequence  = sequence
-        Score     = score
-        }
-
-
     ///
     module Classification =
         open FSharpAux
@@ -617,6 +595,77 @@ module DPPOP =
             | Some v -> let inp = createPredictionInput (Array.concat [|relFreq;physicochemical;pf;v|]) protId (peptide')
                         Some inp 
             | None -> None
+        
+        ///normalizes feature vector given a normalization vector containing tuples of (stDev,mean) of all features across a dataset
+        let zNormalizePeptideFeaturesBy (norm: (float*float) []) (features:PredictionInput)  =
+            if norm.Length = features.Data.Length then
+                {features with 
+                    Data = 
+                        (Array.map2 
+                            (fun d (stDev,mean) -> if nan.Equals((d-mean)/stDev) then 0. else (d-mean)/stDev) ) 
+                            features.Data 
+                            norm
+                }
+            else
+                failwithf "feature vector and normalization vector have different length"
+
+        let private chlamyNorm = 
+            [|
+                (0.1294759775, 0.1477564866); (0.03232439131, 0.0120497691);
+                (0.06583974433, 0.05254771891); (0.08037249763, 0.06582908406);
+                (0.04923115097, 0.02856099006); (0.09625444791, 0.08862113627);
+                (0.0409499754, 0.01903257066); (0.0524744837, 0.03142502873);
+                (0.04812202378, 0.03354896847); (0.08688410957, 0.09624922596);
+                (0.04372886103, 0.02224862021); (0.04796601885, 0.02697248923);
+                (0.07505402555, 0.05901261068); (0.06734344394, 0.04329616126);
+                (0.05108587462, 0.05081075304); (0.07635354655, 0.06585390926);
+                (0.06308348418, 0.04958665822); (0.07538097997, 0.07221419823);
+                (0.03104479598, 0.01143679638); (0.04449184194, 0.02294694945);
+                (18.08936628, 17.66412604); (1722.917992, 1829.439902);
+                (3.039747471, 4.021484475); (0.9115152624, 1.442723413);
+                (2.740599321, 2.578761062); (0.2259591883, -0.07734019599);
+                (0.1348471884, 0.251175164); (0.1460896078, 0.5460883068);
+                (0.114005905, 0.153373458); (0.9449223245, 17.50726637);
+                (1.869898332, 6.934009825); (0.08655133387, 0.06496131673);
+                (0.2762850846, 0.2276330281); (0.1053224169, 0.9909929427);
+                (0.2372540707, 6.112844572); (1.124168016, 6.598078652);
+                (0.1087448998, 0.01658923627); (0.2635107797, -0.1762355472);
+                (0.1007580986, 0.930990863); (0.1207067007, 1.148202475);
+                (0.6813763089, 6.154813386); (0.2165025154, 0.8372242502);
+                (0.5278203242, 0.2050764499); (0.0, 0.0); (0.6044132199, 0.2977169821)
+            |]
+
+        let private yeastNorm = 
+            [|
+                (0.07205449942, 0.05870317244); (0.03292579913, 0.01172451697);
+                (0.0738234841, 0.06475416441); (0.08378288208, 0.07431514303);
+                (0.06013549634, 0.04385188562); (0.06678701753, 0.05148753581);
+                (0.04301839169, 0.02170466904); (0.07128574467, 0.06705647111);
+                (0.05220592539, 0.05707495112); (0.08706581448, 0.09882663785);
+                (0.0413525213, 0.02031959783); (0.07346084846, 0.06278570344);
+                (0.06218915668, 0.04630561542); (0.06262204346, 0.04122256361);
+                (0.04660452507, 0.03070757211); (0.08959641681, 0.08842291913);
+                (0.06891261589, 0.05839174474); (0.06871686103, 0.05922046758);
+                (0.02926166995, 0.009963582353); (0.05267493232, 0.03316121013);
+                (10.36244966, 15.40208044); (1114.854432, 1712.257911);
+                (2.860379011, 4.239515625); (0.7426156118, 1.409460591);
+                (2.640116869, 2.830055033); (0.2325694909, -0.07824047436);
+                (0.1423364521, 0.3273767806); (0.1441495189, 0.4457713024);
+                (0.1219682278, 0.183954965); (0.8638290629, 17.83917358);
+                (1.97944068, 6.432096404); (0.07668969239, 0.005624749244);
+                (0.2632108286, 0.09569136325); (0.0912584431, 1.000864484);
+                (0.2694954289, 6.070490988); (1.027388398, 5.972532616);
+                (0.08758176723, 0.01262545237); (0.2132952054, -0.1766576158);
+                (0.07707357534, 0.9373354032); (0.1087780497, 1.173638978);
+                (0.567622227, 5.768608549); (0.229437042, 0.8949232498);
+                (0.4736182826, 0.1529837898); (0.0, 0.0); (0.5517373002, 0.2606125317)
+            |]
+
+        let zNormalizeChlamyFeatureVector (features:PredictionInput) =
+            zNormalizePeptideFeaturesBy chlamyNorm
+
+        let zNormalizeYeastFeatureVector (features:PredictionInput) =
+            zNormalizePeptideFeaturesBy yeastNorm
 
     ///
     module Prediction =

From c63c1a13949692774bedbbfe7af41b8c09dcb2a9 Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Mon, 25 Feb 2019 09:01:18 +0100
Subject: [PATCH 43/74] Add classic DPPOP scoring functions and generic
 scoreProteinsAgainstProteome function to DPPOP Prediction

---
 src/BioFSharp.ML/DPPOP.fs | 48 ++++++++++++++++++++++++++++++++++-----
 1 file changed, 42 insertions(+), 6 deletions(-)

diff --git a/src/BioFSharp.ML/DPPOP.fs b/src/BioFSharp.ML/DPPOP.fs
index ae6324a8..3af0bc67 100644
--- a/src/BioFSharp.ML/DPPOP.fs
+++ b/src/BioFSharp.ML/DPPOP.fs
@@ -661,11 +661,11 @@ module DPPOP =
                 (0.4736182826, 0.1529837898); (0.0, 0.0); (0.5517373002, 0.2606125317)
             |]
 
-        let zNormalizeChlamyFeatureVector (features:PredictionInput) =
-            zNormalizePeptideFeaturesBy chlamyNorm
+        let zNormalizePlantFeatureVector (features:PredictionInput) =
+            zNormalizePeptideFeaturesBy chlamyNorm features
 
-        let zNormalizeYeastFeatureVector (features:PredictionInput) =
-            zNormalizePeptideFeaturesBy yeastNorm
+        let zNormalizeNonPlantFeatureVector (features:PredictionInput) =
+            zNormalizePeptideFeaturesBy yeastNorm features
 
     ///
     module Prediction =
@@ -698,12 +698,13 @@ module DPPOP =
                 | Custom path   -> path
             
 
-        /// Loads a trained CNTK model (at path given by "model") and evaluates the scores for the given collection of qids (input)
+        /// Loads a trained CNTK model (either dppops plant/nonPlant models or a custom model) and evaluates the scores for the given collection of features (PredictionInput)
+        /// For expert use. Neither contains feature normalization nor determination of distinct peptides for the organism.
         let scoreBy (model:Model) (data:PredictionInput []) = 
             let device = DeviceDescriptor.CPUDevice
 
             let PeptidePredictor : Function = 
-                Function.Load(Model.getModelPath model,device)
+                Function.Load(Model.getModelPathFromAssembly model,device)
 
             ///////////Input 
             let inputVar: Variable = PeptidePredictor.Arguments.Item 0
@@ -746,3 +747,38 @@ module DPPOP =
                 Array.map2 (fun (data:PredictionInput) preds -> createPredictionOutput data.ProtId data.Sequence (float preds)) data preds
             res
 
+        ///Returns relative observability scores for uniquely mapping peptides of proteins of interest given a model, normalization procedure for features, and the proteome of the organism.
+        let scoreProteinsAgainstProteome (model:Model) (featureNormalization: PredictionInput -> PredictionInput) (proteome: seq<FastA.FastaItem<BioArray<AminoAcids.AminoAcid>>>) (proteinsOfInterest: seq<FastA.FastaItem<BioArray<AminoAcids.AminoAcid>>>)  =
+            printfn "Determining distinct peptides..."
+            //only uniquely mapping peptides in the given proteome will be considered candidate peptides.
+            let distinctPeptides = Classification.getDistinctTrypticPeptidesFromFasta proteome
+            let digestionEfficiencyMap = Classification.createDigestionEfficiencyMapFromFasta proteinsOfInterest
+            printfn "determining peptide features and predicting observability..."
+            proteinsOfInterest
+            |> Seq.map (fun protein ->
+                                        let protId = protein.Header
+                                        //uniquely mapping digested peptides
+                                        let digested =
+                                            Classification.digestTryptic protein.Sequence
+                                            |> Seq.map (fun x -> BioArray.toString x)
+                                            |> Seq.filter (fun peptide -> distinctPeptides.Contains peptide)
+                                            |> List.ofSeq
+                                        let candidatePeptides = 
+                                            digested
+                                            |> Seq.filter (fun p -> distinctPeptides.Contains(p))
+                                            |> Seq.map (fun p -> Classification.getPeptideFeatures digestionEfficiencyMap protId (BioArray.ofAminoAcidSymbolString p))
+                                            |> Array.ofSeq
+                                            |> Array.choose id
+                                        candidatePeptides
+                                        |> Array.map (featureNormalization)
+                                        |> scoreBy model
+                                        |> Array.sortByDescending (fun (x) -> x.PredictionScore)
+                                        |> fun x -> let max = (Array.maxBy (fun (x) -> x.PredictionScore) x).PredictionScore 
+                                                    x |> Array.map (fun (x) -> if x.PredictionScore >= 0. then {x with PredictionScore = (x.PredictionScore/max)} else {x with PredictionScore = 0.0})
+                )
+
+        let scoreDppopPlant (proteome: seq<FastA.FastaItem<BioArray<AminoAcids.AminoAcid>>>) (proteinsOfInterest: seq<FastA.FastaItem<BioArray<AminoAcids.AminoAcid>>>) =
+            scoreProteinsAgainstProteome Model.Plant Classification.zNormalizePlantFeatureVector proteome proteinsOfInterest
+
+        let scoreDppopNonPlant (proteome: seq<FastA.FastaItem<BioArray<AminoAcids.AminoAcid>>>) (proteinsOfInterest: seq<FastA.FastaItem<BioArray<AminoAcids.AminoAcid>>>) =
+            scoreProteinsAgainstProteome Model.NonPlant Classification.zNormalizeNonPlantFeatureVector proteome proteinsOfInterest
\ No newline at end of file

From cb37fe80c96b99c94439b467e1b255dbc450ee55 Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Mon, 25 Feb 2019 10:11:44 +0100
Subject: [PATCH 44/74] Fix accession of models as embedded resources by using
 byte buffer to read and load models

---
 src/BioFSharp.ML/BioFSharp.ML.fsx |  7 +++----
 src/BioFSharp.ML/DPPOP.fs         | 30 +++++++++++++++++-------------
 2 files changed, 20 insertions(+), 17 deletions(-)

diff --git a/src/BioFSharp.ML/BioFSharp.ML.fsx b/src/BioFSharp.ML/BioFSharp.ML.fsx
index 2bc05af1..940cf429 100644
--- a/src/BioFSharp.ML/BioFSharp.ML.fsx
+++ b/src/BioFSharp.ML/BioFSharp.ML.fsx
@@ -9,8 +9,8 @@ CNTKLoadscript.resolveCNTKDependencies ()
 #I @"..\..\bin\BioFSharp.ML\netstandard2.0"
 #r @"BioFSharp.dll"
 #r "BioFSharp.IO"
-//#r "BioFSharp.ML
-#load "DPPOP.fs"
+#r "BioFSharp.ML"
+//#load "DPPOP.fs"
 
 open BioFSharp.ML.DPPOP
 open BioFSharp.IO
@@ -18,7 +18,6 @@ open BioFSharp
 open BioFSharp.IO.FastA
 open FSharpAux
 
-
 type Qid = {
     Id        : int
     Rank      : int
@@ -104,7 +103,7 @@ let candidatePeptides =
 
 candidatePeptides
 |> Array.map (fun x -> {x with Data= (Array.map2 (fun d (stDev,mean) -> if nan.Equals((d-mean)/stDev) then 0. else (d-mean)/stDev) ) x.Data normChlamy })
-|> Prediction.scoreBy (Prediction.Model.Custom @"C:\Users\Kevin\source\repos\CSBiology\BioFSharp\src\BioFSharp.ML\Resources\Chlamy5Times128.model")
+|> Prediction.scoreBy (Prediction.Model.Plant)
 |> Array.map (fun x -> x.Sequence,x.PredictionScore)
 |> Array.sortByDescending (fun (_,s) -> s)
 |> fun x -> let max = Array.maxBy (fun (_,s) -> s) x |> snd
diff --git a/src/BioFSharp.ML/DPPOP.fs b/src/BioFSharp.ML/DPPOP.fs
index 3af0bc67..fbd4b764 100644
--- a/src/BioFSharp.ML/DPPOP.fs
+++ b/src/BioFSharp.ML/DPPOP.fs
@@ -676,27 +676,31 @@ module DPPOP =
             | NonPlant
             | Custom of string
 
-            static member getModelPathFromAssembly =
+            static member getModelBuffer =
                 let assembly = Assembly.GetExecutingAssembly()
                 let resnames = assembly.GetManifestResourceNames();
                 function
                 | Plant         ->  match Array.tryFind (fun (r:string) -> r.Contains("Chlamy5Times128.model")) resnames with
-                                    | Some path -> path
+                                    | Some path -> 
+                                        use stream = assembly.GetManifestResourceStream(path)
+                                        let length = int stream.Length
+                                        use bReader = new BinaryReader(stream)
+                                        bReader.ReadBytes(length)
+
                                     | _ -> failwithf "could not load model from embedded ressources, check package integrity"
 
                 | NonPlant      ->  match Array.tryFind (fun (r:string) -> r.Contains("Yeast5Times128.model.model")) resnames with
-                                    | Some path -> path
+                                    | Some path ->                                         
+                                        use stream = assembly.GetManifestResourceStream(path)
+                                        let length = int stream.Length
+                                        use bReader = new BinaryReader(stream)
+                                        bReader.ReadBytes(length)
                                     | _ -> failwithf "could not load model from embedded ressources, check package integrity"
-                | Custom path   -> path
-
-            static member getModelPath =
-                function
-                | Plant         ->  ""
+                | Custom path   ->  use stream = new FileStream(path,FileMode.Open)
+                                    let length = int stream.Length
+                                    use bReader = new BinaryReader(stream)
+                                    bReader.ReadBytes(length)
 
-                | NonPlant      ->  ""
-
-                | Custom path   -> path
-            
 
         /// Loads a trained CNTK model (either dppops plant/nonPlant models or a custom model) and evaluates the scores for the given collection of features (PredictionInput)
         /// For expert use. Neither contains feature normalization nor determination of distinct peptides for the organism.
@@ -704,7 +708,7 @@ module DPPOP =
             let device = DeviceDescriptor.CPUDevice
 
             let PeptidePredictor : Function = 
-                Function.Load(Model.getModelPathFromAssembly model,device)
+                Function.Load(Model.getModelBuffer model,device)
 
             ///////////Input 
             let inputVar: Variable = PeptidePredictor.Arguments.Item 0

From dc7402d40a741da0915534debbcf5b010607b393 Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Mon, 25 Feb 2019 12:39:06 +0100
Subject: [PATCH 45/74] Add descriptions for all dppop functions/modules/types
 and clear test script

---
 src/BioFSharp.ML/BioFSharp.ML.fsx | 131 ------------------------------
 src/BioFSharp.ML/DPPOP.fs         | 105 ++++++++++++++----------
 2 files changed, 62 insertions(+), 174 deletions(-)

diff --git a/src/BioFSharp.ML/BioFSharp.ML.fsx b/src/BioFSharp.ML/BioFSharp.ML.fsx
index 940cf429..4882e4a3 100644
--- a/src/BioFSharp.ML/BioFSharp.ML.fsx
+++ b/src/BioFSharp.ML/BioFSharp.ML.fsx
@@ -10,140 +10,9 @@ CNTKLoadscript.resolveCNTKDependencies ()
 #r @"BioFSharp.dll"
 #r "BioFSharp.IO"
 #r "BioFSharp.ML"
-//#load "DPPOP.fs"
 
 open BioFSharp.ML.DPPOP
 open BioFSharp.IO
 open BioFSharp
 open BioFSharp.IO.FastA
 open FSharpAux
-
-type Qid = {
-    Id        : int
-    Rank      : int
-    Data      : float[]
-    ProtId    : string
-    Intensity : float
-    Sequence  : string
-}
-
-
-let chlamyProteome = 
-    FastA.fromFile BioArray.ofAminoAcidString @"C:\Users\Kevin\Desktop\Chlamy_JGI5_5.fasta"
-    |> List.ofSeq
-
-let distinctPeptides = Classification.getDistinctTrypticPeptidesFromFasta chlamyProteome
-
-let testProt = List.find (fun (x:FastaItem<'a>) -> x.Header = @"Cre02.g120100.t1.2 Ribulose-1,5-bisphosphate carboxylase/oxygenase small subunit 1, chloroplast precursor ALS=RBCS1 DBV=JGI5.5 GN=RBCS1 OS=Chlamydomonas reinhardtii SV=2 TOU=Cre") chlamyProteome
-
-//let efficMap = Classification.createDigestionEfficiencyMapFromFasta chlamyProteome
-
-
-
-open FSharpAux.IO
-open FSharp.Stats
-open BioFSharp.Elements
-
-
-
-let getData path = 
-    FileIO.readFile  path 
-    |> Seq.map (fun line -> 
-                    let comment = line |> String.split '#'
-                    comment.[0].Trim()
-                    |> String.split ' ' 
-                    |> Array.mapi (fun i x -> 
-                        if i = 0 then x else x.Split ':' |> Array.item 1 )
-                    |> fun processedLine -> 
-                        let rank = processedLine.[0] |> int
-                        let query = processedLine.[1] |> int 
-                        let feats = 
-                            processedLine.[2..processedLine.Length-1] 
-                            |> Array.map float
-                        rank,(query,comment.[1]),feats
-                )
-    |> Array.ofSeq
-    |> Array.unzip3 
-    |> (fun (rank,query,feats) ->
-            let normFeats = 
-                feats 
-                |> JaggedArray.transpose
-                /// Hier kommt dann ein Vektor mit länge 45 == anzahl der Features raus. 
-                |> Array.map (fun x -> 
-                                /// Diesen Mean speichern
-                                let mean = FSharp.Stats.Seq.mean x
-                                /// Diese Varianz speichern
-                                let var = FSharp.Stats.Seq.stDev x 
-                                /// Hier erfolgt die Normierung, heißt du musst in deinem Vektor n tuple (mean,varianz) speichern um neue daten zu normieren
-                                var,mean
-                                )
-            normFeats
-            )
-
-let normChlamy = getData @"C:\Users\Kevin\Documents\Downloads\unique_allproteins_chlamy_withoutMiss_withInSilico_12032018.dat"
-let normYeast = getData @"C:\Users\Kevin\Documents\Downloads\unique_allproteins_yeast_withoutMiss_withInSilico_12032018.dat"
-
-//======================================= for timo
-
-//wenn die function unten nciht geht, hiermit gehts auf jeden fall
-
-let protId = testProt.Header
-let gigestionEfficiencyMap = Classification.createDigestionEfficiencyMapFromFasta (seq { yield testProt})
-let digested =
-    Classification.digestTryptic testProt.Sequence
-    |> Seq.map (fun x -> BioArray.toString x)
-    |> List.ofSeq
-
-let candidatePeptides = 
-    digested
-    |> Seq.filter (fun p -> distinctPeptides.Contains(p))
-    |> Seq.map (fun p -> Classification.getPeptideFeatures gigestionEfficiencyMap protId (BioArray.ofAminoAcidSymbolString p))
-    |> Array.ofSeq
-    |> Array.choose id
-
-candidatePeptides
-|> Array.map (fun x -> {x with Data= (Array.map2 (fun d (stDev,mean) -> if nan.Equals((d-mean)/stDev) then 0. else (d-mean)/stDev) ) x.Data normChlamy })
-|> Prediction.scoreBy (Prediction.Model.Plant)
-|> Array.map (fun x -> x.Sequence,x.PredictionScore)
-|> Array.sortByDescending (fun (_,s) -> s)
-|> fun x -> let max = Array.maxBy (fun (_,s) -> s) x |> snd
-            x |> Array.map (fun (sequence,score) -> if score >= 0. then (sequence,(score/max)) else (sequence,0.))
-|> Array.mapi (fun i (p,x) -> printfn "%40s\t%.2f" p x) 
-
-
-let scoreFastasAgainstProteome (proteome:FastaItem<'a> list) (proteinsOfInterest: FastaItem<'a> list)  =
-
-    printfn "distinct"
-    let distinctPeptides = Classification.getDistinctTrypticPeptidesFromFasta proteome
-    //printfn "%A" distinctPeptides
-    printfn "effic map"
-    let digestionEfficiencyMap = Classification.createDigestionEfficiencyMapFromFasta proteinsOfInterest
-    //printfn "%A" digestionEfficiencyMap
-    proteinsOfInterest
-    |> List.map (fun protein ->
-                                let protId = protein.Header
-                                printfn "digesting"
-                                let digested =
-                                    Classification.digestTryptic protein.Sequence
-                                    |> Seq.map (fun x -> BioArray.toString x)
-                                    |> Seq.filter (fun peptide -> distinctPeptides.Contains peptide)
-                                    |> List.ofSeq
-                                printfn "candidates"
-                                let candidatePeptides = 
-                                    digested
-                                    |> Seq.filter (fun p -> distinctPeptides.Contains(p))
-                                    |> Seq.map (fun p -> Classification.getPeptideFeatures digestionEfficiencyMap protId (BioArray.ofAminoAcidSymbolString p))
-                                    |> Array.ofSeq
-                                    |> Array.choose id
-                                printfn "scoring"
-                                candidatePeptides
-                                |> Array.map (fun x -> {x with Data= (Array.map2 (fun d (stDev,mean) -> if nan.Equals((d-mean)/stDev) then 0. else (d-mean)/stDev) ) x.Data normChlamy })
-                                |> Prediction.scoreBy (Prediction.Model.Custom @"C:\Users\Kevin\source\repos\CSBiology\BioFSharp\src\BioFSharp.ML\Resources\Chlamy5Times128.model")
-                                |> Array.sortByDescending (fun (x) -> x.PredictionScore)
-                                |> fun x -> let max = (Array.maxBy (fun (x) -> x.PredictionScore) x).PredictionScore 
-                                            x |> Array.map (fun (x) -> if x.PredictionScore >= 0. then {x with PredictionScore = (x.PredictionScore/max)} else {x with PredictionScore = 0.0})
-        )
-    
-scoreFastasAgainstProteome chlamyProteome [testProt]
-
-1+1
\ No newline at end of file
diff --git a/src/BioFSharp.ML/DPPOP.fs b/src/BioFSharp.ML/DPPOP.fs
index fbd4b764..5c8542f9 100644
--- a/src/BioFSharp.ML/DPPOP.fs
+++ b/src/BioFSharp.ML/DPPOP.fs
@@ -1,5 +1,10 @@
 namespace BioFSharp.ML
 
+///DPPOP - DeeP Peptide Observability Predictor.
+///
+///d::pPop uses a deep neural network to predict proteotypic peptides for proteins of interest.
+///
+///See the publication: https://www.frontiersin.org/articles/10.3389/fpls.2018.01559/full
 module DPPOP =
 
     // use old functionality due to recent changes in original library, needs fixing later
@@ -90,7 +95,7 @@ module DPPOP =
                     posChargeState - negChargeState
                 tryFindRoot f accuracy 0. 14. 50
                 |> Option.map (fun pH -> pH, f pH)
-
+    // use old functionality due to recent changes in original library, needs fixing later
     module internal Digestion2 =
         open BioFSharp
         open AminoAcids
@@ -401,29 +406,36 @@ module DPPOP =
     open BioFSharp.AminoAcidSymbols
     open CNTK
 
-    // Input for learning
+    /// Record type containing feature vector, proteinId, and sequence of a peptide
     type PredictionInput = {
+        ///Feature vector
         Data      : float[]
+        ///ID of the protein this peptide maps to
         ProtId    : string
+        ///Sequence of the peptide
         Sequence  : string
     }
 
+    /// returns a PredictionInput type given the values for the record fields
     let createPredictionInput data protID sequence  = {
         Data      = data
         ProtId    = protID
         Sequence  = sequence
         }
 
-
+    /// Record type containing prediction score, proteinId, and sequence of a peptide
     type PredictionOutput = {
+        ///ID of the protein this peptide maps to
         ProteinId: string
+        ///Sequence of the peptide
         Sequence: string
+        ///observability score returned by dppop prediction
         PredictionScore: float
     }
-
+    /// returns a PredictionOutput type given the values for the record fields
     let createPredictionOutput pId sequence score = {ProteinId = pId; Sequence = sequence; PredictionScore = score}
 
-    ///
+    ///Contains functions to extract the features used in dppop to classify peptides for observability prediction
     module Classification =
         open FSharpAux
 
@@ -457,7 +469,7 @@ module DPPOP =
             aminoAcidSeq
             |> digestTrypticWith 0 6 
 
-        ///
+        ///Returns a distinct set of peptides that map uniquely to a single protein from the given fasta input
         let getDistinctTrypticPeptidesFromFasta (fa:seq<FastA.FastaItem<BioArray<AminoAcids.AminoAcid>>>)= 
             //fileDir + "Chlamy_Cp.fastA"
             fa
@@ -466,14 +478,15 @@ module DPPOP =
             |> Seq.map BioArray.toString
             |> Set.ofSeq
 
-        ///
+        ///Returns a distinct set of peptides that map uniquely to a single protein from the given fasta file input
         let getDistinctTrypticPeptidesFromFastaFile (filePath: string) = 
             //fileDir + "Chlamy_Cp.fastA"
             filePath
             |> FastA.fromFile BioArray.ofAminoAcidString
             |> getDistinctTrypticPeptidesFromFasta
 
-        let effic (protId) (sequence:BioArray.BioArray<AminoAcids.AminoAcid>) =
+        ///returns a map mapping from a (proteinID*sequence) touple to the three digestion efficiency scores in the form of a (float*float*float) tuple
+        let private getDigestionEfficiency (protId) (sequence:BioArray.BioArray<AminoAcids.AminoAcid>) =
                 let cs = sequence |> Array.map AminoAcidSymbols.aminoAcidSymbol |> Digestion2.CleavageScore.calculateCleavageScore
         
                 let getStart index = if index < 2 then 0. else cs.[index-1]
@@ -484,12 +497,6 @@ module DPPOP =
                         (protId,p.PepSequence |> Seq.map AminoAcidSymbols.aminoAcidSymbol |> Seq.toArray ),(getStart p.MissCleavageStart,0.,getEnd p.MissCleavageEnd)
                     else
                         let inter' = p.MissCleavages - 1 |> float
-
-                            // let offset = p.MissCleavageStart 
-                            // Digestion2.BioArray.digest (Digestion2.Table.getProteaseBy "Trypsin") 0 (p.PepSequence |> List.toArray)
-                            // |> Seq.sumBy (fun c -> getStart (c.MissCleavageStart+offset-1) +  getEnd (c.MissCleavageEnd+offset-1))
-                    
-
                         let s = getStart p.MissCleavageStart                
                         let e = getEnd p.MissCleavageEnd
                         // let inter' = inter - s - e
@@ -499,33 +506,35 @@ module DPPOP =
                 |> Digestion2.BioArray.concernMissCleavages 0 3
                 |> Seq.map calc
 
-        let getDigestionEfficiency (protId) (sequence) =
-            let cleavageScore = sequence |> Array.map AminoAcidSymbols.aminoAcidSymbol |> Digestion.CleavageScore.calculateCleavageScore
+        //adaption to new digestion module, not working correctly. 
+        //let getDigestionEfficiency (protId) (sequence) =
+        //    let cleavageScore = sequence |> Array.map AminoAcidSymbols.aminoAcidSymbol |> Digestion.CleavageScore.calculateCleavageScore
         
-            //TODO: digestion hast changed from 1 based index to 0 based index, identify the numbers to change
-            //ERROR HERE
-            let getStart index = if index < 2 then 0. else cleavageScore.[index]//pretty sure this one
-            let getEnd index = if index >= cleavageScore.Length-1  then 0. else cleavageScore.[index]
-
-
-            let calc (p:DigestedPeptide<int>) =
-                if p.MissCleavages < 1 then
-                    (protId,p.PepSequence |> Seq.map AminoAcidSymbols.aminoAcidSymbol |> Seq.toArray ),(getStart p.CleavageStart,0.,getEnd p.CleavageEnd)
-                else
-                    let inter' = p.MissCleavages - 1 |> float // maybe this one
-                    let s = getStart p.CleavageStart                
-                    let e = getEnd p.CleavageEnd
-                    // let inter' = inter - s - e
-                    (protId,p.PepSequence |> Seq.map AminoAcidSymbols.aminoAcidSymbol |> Seq.toArray),(s,inter',e)
-
-            Digestion.BioArray.digest (Digestion.Table.getProteaseBy "Trypsin") 0 sequence
-            |> Digestion.BioArray.concernMissCleavages 0 3
-            |> Seq.map calc
-
+        //    //TODO: digestion hast changed from 1 based index to 0 based index, identify the numbers to change
+        //    //ERROR HERE
+        //    let getStart index = if index < 2 then 0. else cleavageScore.[index]//pretty sure this one
+        //    let getEnd index = if index >= cleavageScore.Length-1  then 0. else cleavageScore.[index]
+
+
+        //    let calc (p:DigestedPeptide<int>) =
+        //        if p.MissCleavages < 1 then
+        //            (protId,p.PepSequence |> Seq.map AminoAcidSymbols.aminoAcidSymbol |> Seq.toArray ),(getStart p.CleavageStart,0.,getEnd p.CleavageEnd)
+        //        else
+        //            let inter' = p.MissCleavages - 1 |> float // maybe this one
+        //            let s = getStart p.CleavageStart                
+        //            let e = getEnd p.CleavageEnd
+        //            // let inter' = inter - s - e
+        //            (protId,p.PepSequence |> Seq.map AminoAcidSymbols.aminoAcidSymbol |> Seq.toArray),(s,inter',e)
+
+        //    Digestion.BioArray.digest (Digestion.Table.getProteaseBy "Trypsin") 0 sequence
+        //    |> Digestion.BioArray.concernMissCleavages 0 3
+        //    |> Seq.map calc
+
+        ///returns a map mapping from a (proteinID*sequence) touple to the three digestion efficiency scores in the form of a (float*float*float) tuple from the input fasta item collection
         let createDigestionEfficiencyMapFromFasta (fa:seq<FastA.FastaItem<BioArray<AminoAcids.AminoAcid>>>) = 
             fa
             |> Seq.map (fun fi -> {fi with Sequence=fi.Sequence |> Array.filter (not << AminoAcids.isTerminator)})
-            |> Seq.collect (fun fi -> effic fi.Header fi.Sequence)
+            |> Seq.collect (fun fi -> getDigestionEfficiency fi.Header fi.Sequence)
             |> Map.ofSeq
 
         ///get the physicochemical properties of a peptide: length, MolecularWeight, NetCharge, PositiveCharge, NegativeCharge, piI, Relative frewuencies of polar, hydrophobic, and negatively charge amino acids
@@ -562,7 +571,7 @@ module DPPOP =
             |]
 
 
-        ///get all features of a peptide used for classification in dppop given a map that maps from (proteinID,Sequence) -> . 
+        ///Returns a PredictionInput record type for the input peptide containing the calculated feature vector given a digestion efficiency map and the proteinId the peptide maps to
         let getPeptideFeatures (digestionEfficiencyMap:Map<(string*BioArray<AminoAcidSymbol>),(float*float*float)>) (protId:string) (peptide) =
             let peptide' = peptide |> Array.map (fun x -> (x :> IBioItem).Symbol) |> String.fromCharArray
             let getIndex (a:AminoAcidSymbol) = (int a) - 65
@@ -661,21 +670,28 @@ module DPPOP =
                 (0.4736182826, 0.1529837898); (0.0, 0.0); (0.5517373002, 0.2606125317)
             |]
 
+        ///returns the z normalized version of the input feature vector by using the normalization vector dppop uses for its plant model
         let zNormalizePlantFeatureVector (features:PredictionInput) =
             zNormalizePeptideFeaturesBy chlamyNorm features
 
+        ///returns the z normalized version of the input feature vector by using the normalization vector dppop uses for its non-plant model
         let zNormalizeNonPlantFeatureVector (features:PredictionInput) =
             zNormalizePeptideFeaturesBy yeastNorm features
 
-    ///
+    ///Contains functions to execute peptide observability prediction using the deep neural network dppop.
     module Prediction =
         open System.IO
 
+        ///Options concerning the model used for prediction.
         type Model =
+            ///dppops original plant model used in the web API.
             | Plant
+            ///dppops original non-plant model used in the web API.
             | NonPlant
+            ///Option to use a custom model at the given path
             | Custom of string
 
+            ///returns a byte array from the ressource stream. Either reads the original models from the manifest resources or reads the custom model from the given path
             static member getModelBuffer =
                 let assembly = Assembly.GetExecutingAssembly()
                 let resnames = assembly.GetManifestResourceNames();
@@ -687,7 +703,7 @@ module DPPOP =
                                         use bReader = new BinaryReader(stream)
                                         bReader.ReadBytes(length)
 
-                                    | _ -> failwithf "could not load model from embedded ressources, check package integrity"
+                                    | _ -> failwithf "could not plant load model from embedded ressources, check package integrity"
 
                 | NonPlant      ->  match Array.tryFind (fun (r:string) -> r.Contains("Yeast5Times128.model.model")) resnames with
                                     | Some path ->                                         
@@ -695,15 +711,16 @@ module DPPOP =
                                         let length = int stream.Length
                                         use bReader = new BinaryReader(stream)
                                         bReader.ReadBytes(length)
-                                    | _ -> failwithf "could not load model from embedded ressources, check package integrity"
+                                    | _ -> failwithf "could not load non-plant model from embedded ressources, check package integrity"
                 | Custom path   ->  use stream = new FileStream(path,FileMode.Open)
                                     let length = int stream.Length
                                     use bReader = new BinaryReader(stream)
                                     bReader.ReadBytes(length)
 
-
+        /// For expert use.
+        /// Returns the observability prediction for the input peptides.
         /// Loads a trained CNTK model (either dppops plant/nonPlant models or a custom model) and evaluates the scores for the given collection of features (PredictionInput)
-        /// For expert use. Neither contains feature normalization nor determination of distinct peptides for the organism.
+        /// No feature normalization or determination of distinct peptides for the organism is done.
         let scoreBy (model:Model) (data:PredictionInput []) = 
             let device = DeviceDescriptor.CPUDevice
 
@@ -781,8 +798,10 @@ module DPPOP =
                                                     x |> Array.map (fun (x) -> if x.PredictionScore >= 0. then {x with PredictionScore = (x.PredictionScore/max)} else {x with PredictionScore = 0.0})
                 )
 
+        ///Returns relative observability scores for uniquely mapping peptides of proteins of interest using dppops plant model and feature normalization procedure, given the proteome of the organism.
         let scoreDppopPlant (proteome: seq<FastA.FastaItem<BioArray<AminoAcids.AminoAcid>>>) (proteinsOfInterest: seq<FastA.FastaItem<BioArray<AminoAcids.AminoAcid>>>) =
             scoreProteinsAgainstProteome Model.Plant Classification.zNormalizePlantFeatureVector proteome proteinsOfInterest
 
+        ///Returns relative observability scores for uniquely mapping peptides of proteins of interest using dppops non-plant model and feature normalization procedure, given the proteome of the organism.
         let scoreDppopNonPlant (proteome: seq<FastA.FastaItem<BioArray<AminoAcids.AminoAcid>>>) (proteinsOfInterest: seq<FastA.FastaItem<BioArray<AminoAcids.AminoAcid>>>) =
             scoreProteinsAgainstProteome Model.NonPlant Classification.zNormalizeNonPlantFeatureVector proteome proteinsOfInterest
\ No newline at end of file

From 2678d1d35393fdabe16c6580c3512f2cf1cc403d Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Mon, 25 Feb 2019 14:42:21 +0100
Subject: [PATCH 46/74] Fix distinct peptide determination in dppop's
 classification module

---
 src/BioFSharp.ML/DPPOP.fs | 31 ++++++++++++++++++-------------
 1 file changed, 18 insertions(+), 13 deletions(-)

diff --git a/src/BioFSharp.ML/DPPOP.fs b/src/BioFSharp.ML/DPPOP.fs
index 5c8542f9..4d0191a3 100644
--- a/src/BioFSharp.ML/DPPOP.fs
+++ b/src/BioFSharp.ML/DPPOP.fs
@@ -431,9 +431,11 @@ module DPPOP =
         Sequence: string
         ///observability score returned by dppop prediction
         PredictionScore: float
+        ///Indicates wether the peptide is uniquely mapping to the protein of interest
+        Distinct: bool
     }
     /// returns a PredictionOutput type given the values for the record fields
-    let createPredictionOutput pId sequence score = {ProteinId = pId; Sequence = sequence; PredictionScore = score}
+    let createPredictionOutput pId sequence score distinct = {ProteinId = pId; Sequence = sequence; PredictionScore = score; Distinct=distinct}
 
     ///Contains functions to extract the features used in dppop to classify peptides for observability prediction
     module Classification =
@@ -474,8 +476,11 @@ module DPPOP =
             //fileDir + "Chlamy_Cp.fastA"
             fa
             |> Seq.map (fun fi -> fi.Sequence |> Array.filter (not << AminoAcids.isTerminator))
-            |> Seq.collect digestTryptic
-            |> Seq.map BioArray.toString
+            |> Seq.map digestTryptic
+            |> Seq.collect (fun dig -> dig |> Seq.map BioArray.toString |> Set.ofSeq |> Set.toSeq)
+            |> Seq.countBy id
+            |> Seq.filter (fun (key,count) -> count=1)
+            |> Seq.map fst
             |> Set.ofSeq
 
         ///Returns a distinct set of peptides that map uniquely to a single protein from the given fasta file input
@@ -720,8 +725,8 @@ module DPPOP =
         /// For expert use.
         /// Returns the observability prediction for the input peptides.
         /// Loads a trained CNTK model (either dppops plant/nonPlant models or a custom model) and evaluates the scores for the given collection of features (PredictionInput)
-        /// No feature normalization or determination of distinct peptides for the organism is done.
-        let scoreBy (model:Model) (data:PredictionInput []) = 
+        /// No feature normalization is done.
+        let scoreBy (model:Model) (distinctPeptideSet: Set<string>) (data:PredictionInput []) = 
             let device = DeviceDescriptor.CPUDevice
 
             let PeptidePredictor : Function = 
@@ -765,7 +770,7 @@ module DPPOP =
                 |> Array.ofSeq
 
             let res = 
-                Array.map2 (fun (data:PredictionInput) preds -> createPredictionOutput data.ProtId data.Sequence (float preds)) data preds
+                Array.map2 (fun (data:PredictionInput) preds -> createPredictionOutput data.ProtId data.Sequence (float preds) (distinctPeptideSet.Contains(data.Sequence))) data preds
             res
 
         ///Returns relative observability scores for uniquely mapping peptides of proteins of interest given a model, normalization procedure for features, and the proteome of the organism.
@@ -782,20 +787,20 @@ module DPPOP =
                                         let digested =
                                             Classification.digestTryptic protein.Sequence
                                             |> Seq.map (fun x -> BioArray.toString x)
-                                            |> Seq.filter (fun peptide -> distinctPeptides.Contains peptide)
                                             |> List.ofSeq
                                         let candidatePeptides = 
                                             digested
-                                            |> Seq.filter (fun p -> distinctPeptides.Contains(p))
                                             |> Seq.map (fun p -> Classification.getPeptideFeatures digestionEfficiencyMap protId (BioArray.ofAminoAcidSymbolString p))
                                             |> Array.ofSeq
                                             |> Array.choose id
+
                                         candidatePeptides
-                                        |> Array.map (featureNormalization)
-                                        |> scoreBy model
-                                        |> Array.sortByDescending (fun (x) -> x.PredictionScore)
-                                        |> fun x -> let max = (Array.maxBy (fun (x) -> x.PredictionScore) x).PredictionScore 
-                                                    x |> Array.map (fun (x) -> if x.PredictionScore >= 0. then {x with PredictionScore = (x.PredictionScore/max)} else {x with PredictionScore = 0.0})
+                                            |> Array.map (featureNormalization)
+                                            |> scoreBy model distinctPeptides
+                                            |> Array.sortByDescending (fun (x) -> x.PredictionScore)
+                                            |> fun x -> let max = (Array.maxBy (fun (x) -> x.PredictionScore) x).PredictionScore 
+                                                        x |> Array.map (fun (x) -> if x.PredictionScore >= 0. then {x with PredictionScore = (x.PredictionScore/max)} else {x with PredictionScore = 0.0})
+
                 )
 
         ///Returns relative observability scores for uniquely mapping peptides of proteins of interest using dppops plant model and feature normalization procedure, given the proteome of the organism.

From 3a86abf620f0bc576d6c1916ffe9a57bd4935b7d Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Mon, 25 Feb 2019 14:42:47 +0100
Subject: [PATCH 47/74] Add sample script (if you want to use it you need to
 adapt paths for testing)

---
 src/BioFSharp.ML/BioFSharp.ML.fsx | 154 ++++++++++++++++++++++++++++++
 1 file changed, 154 insertions(+)

diff --git a/src/BioFSharp.ML/BioFSharp.ML.fsx b/src/BioFSharp.ML/BioFSharp.ML.fsx
index 4882e4a3..96f18bdc 100644
--- a/src/BioFSharp.ML/BioFSharp.ML.fsx
+++ b/src/BioFSharp.ML/BioFSharp.ML.fsx
@@ -10,9 +10,163 @@ CNTKLoadscript.resolveCNTKDependencies ()
 #r @"BioFSharp.dll"
 #r "BioFSharp.IO"
 #r "BioFSharp.ML"
+//#load "DPPOP.fs"
 
 open BioFSharp.ML.DPPOP
 open BioFSharp.IO
 open BioFSharp
 open BioFSharp.IO.FastA
 open FSharpAux
+open FSharpAux.IO
+
+let tairIds = 
+    [
+    "AT5G05730.1"
+    "AT5G05590.2"
+    "AT1G29410.1"
+    "AT4G27070.1"
+    "AT4G13260.1"
+    "AT2G27150.1"
+    "AT1G04580.1"
+    "AT3G44310.1"
+    "AT3G44300.1"
+    "AT5G22300.1"
+    "AT1G18590.1"
+    "AT1G16410.1"
+    "AT1G16400.1"
+    "AT3G26830.1"
+    "AT2G30750.1"
+    "AT1G26380.1"
+    "AT4G31970.1"
+    "AT3G53260.1"
+    "AT5G04230.1"
+    "AT3G21230.1"
+    "AT4G37390.1"
+    "AT4G27260.1"
+    "AT5G54510.1"
+    "AT5G13320.1"
+    "AT5G13360.1"
+    "AT1G28130.1"
+    "AT3G02875.1"
+    "AT2G46370.1" 
+    "AT1G51760.1"
+    "AT5G56650.1"
+    "AT5G56660.1"
+    "AT1G51780.1"
+    "AT5G05600.1"
+    "AT2G44810.1"
+    "AT1G72520.1"
+    "AT1G67560.1"
+    "AT3G25780.1"
+    "AT2G06050.2"
+    "AT2G35690.1"
+    "AT1G23080.1" 
+    "AT3G26810.1"
+    "AT1G80490.1"
+    "AT5G27030.1"
+    "AT4G28910.2"
+    "AT1G19180.1"
+    "AT4G02570.1"
+    "AT5G20570.1"
+    "AT1G33410.2"
+    "AT1G80680.1"
+    "AT4G35580.1"
+    "AT1G58100.1" 
+    "AT1G74710.1" 
+    "AT2G43840.1"
+    "AT4G26200.1"
+    "AT2G05100.1"
+    "AT2G05070.1"
+    "AT4G02630.1"
+    "AT3G54050.1"
+    "AT3G20440.1"
+    "AT1G29910.1"
+    "AT3G52720.1"
+    "AT5G18200.1"
+    "AT1G49380.1"
+    "AT4G39120.1"
+    "AT1G71180.1"
+    "AT5G64380.1"
+    "AT1G30120.1"
+    "AT4G28706.1"
+    "AT3G15640.2"
+    "AT5G24300.1"
+    "AT4G09520.1"
+    "AT2G18700.1"
+    "AT5G11920.1"
+    "AT5G40650.1"
+    "AT3G14940.1"
+    "AT4G05020.2"
+    "AT4G15530.3"
+    "AT5G36120.1"
+    "AT1G44170.1"
+    "AT1G70730.1"
+    "AT3G55650.1"
+    "AT1G53310.1"
+    "AT3G02360.2"
+    "AT1G54100.1"
+    "AT1G50460.1"
+    "AT4G26390.1"
+    "AT5G65690.1"
+    "AT5G11110.1"
+    "AT3G43190.1"
+    "AT3G22370.1"
+    "AT1G78580.1"
+    "AT1G11720.1"
+    "AT1G08940.1"
+
+    ]
+
+let tairProteome = FastA.fromFile BioArray.ofAminoAcidString @"C:\Users\Kevin\Downloads\TAIR10_pep_20101214_updated.fasta"
+["a"] |> Seq.append ["b"]
+let pois =
+    tairIds
+    |> Seq.map (fun p -> tairProteome |> Seq.find (fun x -> x.Header.Contains(p)))
+
+let res = Prediction.scoreDppopPlant (tairProteome) (pois) |> List.ofSeq
+res
+|> Seq.concat
+|> Seq.groupBy (fun x -> x.ProteinId)
+|> Seq.map (fun (pId,res) -> res |> Seq.map (fun x -> x.ProteinId,x.Sequence,x.PredictionScore,x.Distinct))
+|> Seq.concat
+|> Seq.toCSV "\t" false
+|> Seq.append ["ProteinId\tPeptideSequence\tRelativeObservabilityScore\tDistinctPeptide"]
+|> Seq.write @"C:\Users\Kevin\Desktop\Tair10_prediction_results_final.txt"
+
+List.map2 
+    (fun a b -> if (not (a=b)) then printfn "%s is not %s" a b else printfn "same"               )
+    (Seq.fromFile @"C:\Users\Kevin\Desktop\Tair10_prediction_results_distinct.txt" |> List.ofSeq)
+    (Seq.fromFile @"C:\Users\Kevin\Desktop\Tair10_prediction_results_final.txt" |> List.ofSeq)
+
+let getDistinctTrypticPeptidesFromFasta (fa:seq<FastA.FastaItem<BioArray.BioArray<AminoAcids.AminoAcid>>>)= 
+    //fileDir + "Chlamy_Cp.fastA"
+    fa
+    |> Seq.map (fun fi -> fi.Sequence |> Array.filter (not << AminoAcids.isTerminator))
+    |> Seq.collect Classification.digestTryptic
+    |> Seq.map BioArray.toString
+    |> Set.ofSeq
+
+let getDistinctTrypticPeptidesFromFasta2 (fa:seq<FastA.FastaItem<BioArray.BioArray<AminoAcids.AminoAcid>>>)= 
+            //fileDir + "Chlamy_Cp.fastA"
+            fa
+            |> Seq.map (fun fi -> fi.Sequence |> Array.filter (not << AminoAcids.isTerminator))
+            |> Seq.collect Classification.digestTryptic
+            |> Seq.map BioArray.toString
+            |> Seq.countBy id
+            |> Seq.filter (fun (key,count) -> count=1)
+            |> Seq.map fst
+            |> Set.ofSeq
+
+let a = getDistinctTrypticPeptidesFromFasta tairProteome
+let b = Classification.getDistinctTrypticPeptidesFromFasta tairProteome
+
+Set.filter (fun x -> not (Set.contains x b)) a
+
+
+let chlamyProteome = 
+    FastA.fromFile BioArray.ofAminoAcidString @"C:\Users\Kevin\Desktop\Chlamy_JGI5_5.fasta"
+    |> List.ofSeq
+
+let testProt = List.find (fun (x:FastaItem<'a>) -> x.Header = @"Cre02.g120100.t1.2 Ribulose-1,5-bisphosphate carboxylase/oxygenase small subunit 1, chloroplast precursor ALS=RBCS1 DBV=JGI5.5 GN=RBCS1 OS=Chlamydomonas reinhardtii SV=2 TOU=Cre") chlamyProteome
+
+Prediction.scoreDppopPlant chlamyProteome [testProt]
\ No newline at end of file

From a24e773526cf04e139d4b534126240ae12e1adf2 Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Mon, 25 Feb 2019 14:58:49 +0100
Subject: [PATCH 48/74] Fix netstandard bin not being used in referencedocs
 target This should resolve the reference docs not being built if the project
 does neither target net45 or net47

---
 build.fsx | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

diff --git a/build.fsx b/build.fsx
index d8513991..080382ff 100644
--- a/build.fsx
+++ b/build.fsx
@@ -352,10 +352,14 @@ Target.create "ReferenceDocs" (fun _ ->
                         DirectoryInfo.getSubDirectories d |> Array.filter(fun x -> x.FullName.ToLower().Contains("net45"))
                     let net47Bin =
                         DirectoryInfo.getSubDirectories d |> Array.filter(fun x -> x.FullName.ToLower().Contains("net47"))
+                    let netstandardBin =
+                        DirectoryInfo.getSubDirectories d |> Array.filter(fun x -> x.FullName.ToLower().Contains("netstandard"))
                     if net45Bin.Length > 0 then
                         d.Name, net45Bin.[0]
-                    else
+                    elif net47Bin.Length > 0 then
                         d.Name, net47Bin.[0]
+                    else
+                        d.Name, netstandardBin.[0]
 
                 dInfo.GetFiles()
                 |> Array.filter (fun x ->

From 28b7654d57824bcdfdb8bae16af2f0f706ed60ad Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Sabrina=20G=C3=B6del?= <goedels89@googlemail.com>
Date: Wed, 6 Mar 2019 16:50:41 +0100
Subject: [PATCH 49/74] Add API for FastP and Hera biocontainer

---
 .../BioFSharp.BioTools.fsproj                 |   2 +
 src/BioFSharp.BioTools/FastP.fs               | 496 ++++++++++++++++++
 src/BioFSharp.BioTools/Hera.fs                | 100 ++++
 3 files changed, 598 insertions(+)
 create mode 100644 src/BioFSharp.BioTools/FastP.fs
 create mode 100644 src/BioFSharp.BioTools/Hera.fs

diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
index d2c86476..a6e005dc 100644
--- a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
@@ -21,6 +21,8 @@
     <Compile Include="BioContainer.fs" />
     <Compile Include="Blast.fs" />
     <Compile Include="ClustalO.fs" />
+    <Compile Include="FastP.fs" />
+    <Compile Include="Hera.fs" />
     <Compile Include="HMMER.fs" />
     <Compile Include="TargetP.fs" />
     <None Include="BioFSharp.BioTools.fsx" />
diff --git a/src/BioFSharp.BioTools/FastP.fs b/src/BioFSharp.BioTools/FastP.fs
new file mode 100644
index 00000000..669ce8c2
--- /dev/null
+++ b/src/BioFSharp.BioTools/FastP.fs
@@ -0,0 +1,496 @@
+namespace BioFSharp.BioTools
+
+module FastP =
+    open FSharpAux
+    open BioContainer
+
+    let ImageFastp = Docker.DockerId.ImageId "fastp"
+
+
+    type IOOptions =
+        ///read1 input file name
+        |Input1 of string
+        ///read1 output file name
+        |Input2 of string
+        ///read2 input file name
+        |Output1 of string
+        ///read2 output file name
+        |Output2 of string
+        ///indicate the input is using phred64 scoring (it'll be converted to phred33, so the output will still be phred33)
+        |Phred64
+        ///compression level for gzip output (1 ~ 9). 1 is fastest, 9 is smallest, default is 4.
+        |OutputCompressionLevel of int
+        ///input from STDIN. If the STDIN is interleaved paired-end FASTQ, please also add --interleaved_in.
+        |STDIN
+        ///output passing-filters reads to STDOUT. This option will result in interleaved FASTQ output for paired-end input. Disabled by default.
+        |STDOUT
+        ///indicate that Input1 is an interleaved FASTQ which contains both read1 and read2. Disabled by default.
+        |InterleavedInput
+        ///specify how many reads/pairs to be processed. Default 0 means process all reads.
+        |ReadsToProcess of int
+        ///don't overwrite existing files. Overwriting is allowed by default.
+        |DontOverwrite
+
+        static member make = function
+            |Input1 i                   ->  sprintf "--in1 %s" i
+            |Input2 i                   ->  sprintf "--in2 %s" i
+            |Output1 i                  ->  sprintf "--out1 %s" i
+            |Output2 i                  ->  sprintf "--out2 %s" i
+            |Phred64                    ->  "--phred64"
+            |OutputCompressionLevel i   ->  sprintf "--compression %i" i
+            |STDIN                      ->  "--stdin"
+            |STDOUT                     ->  "--stdout"
+            |InterleavedInput           ->  "--interleaved_in"
+            |ReadsToProcess i           ->  sprintf "--reads_to_process %i" i
+            |DontOverwrite              ->  "--dont_overwrite"
+
+        static member makeCmdWith (m:MountInfo) = function
+            |Input1 i                   ->  [ "--in1"; (MountInfo.containerPathOf m i) ] 
+            |Input2 i                   ->  [ "--in2"; (MountInfo.containerPathOf m i) ] 
+            |Output1 i                  ->  [ "--out1"; (MountInfo.containerPathOf m i)] 
+            |Output2 i                  ->  [ "--out2"; (MountInfo.containerPathOf m i)] 
+            |Phred64                    ->  ["--phred64"]
+            |OutputCompressionLevel i   ->  [ "--compression"; string i ]
+            |STDIN                      ->  ["--stdin"]
+            |STDOUT                     ->  ["--stdout"]
+            |InterleavedInput           ->  ["--interleaved_in"]
+            |ReadsToProcess i           ->  [ "--reads_to_process"; string i]
+            |DontOverwrite              ->  ["--dont_overwrite"]
+
+
+
+    type AdapterTrimmingOptions =
+        ///adapter trimming is enabled by default. If this option is specified, adapter trimming is disabled.
+        |DisableAdapterTrimming
+        ///the adapter for read1. For SE data, if not specified, the adapter will be auto-detected. For PE data, this is used if R1/R2 are found not overlapped. 
+        |AdapterSequence1 of string
+        ///the adapter for read2 (PE data only). This is used if R1/R2 are found not overlapped. If not specified, it will be the same as AdapterSequence1.
+        |AdapterSequence2 of string
+
+        static member  make = function
+            |DisableAdapterTrimming ->  "--disable_adapter_trimming"
+            |AdapterSequence1 a1    ->  sprintf "--adapter_sequence %s" a1
+            |AdapterSequence2 a2    ->  sprintf "--adapter_sequence_r2 %s" a2
+
+        static member  makeCmdWith (m:MountInfo) = function
+            |DisableAdapterTrimming ->  ["--disable_adapter_trimming"]
+            |AdapterSequence1 a1    ->  ["--adapter_sequence"; a1]
+            |AdapterSequence2 a2    ->  ["--adapter_sequence_r2"; a2]
+
+
+
+    type GlobalTrimmingOptions =
+        ///trimming how many bases in front for read1, default is 0.
+        |TrimFront1 of int 
+        ///trimming how many bases in tail for read1, default is 0.
+        |TrimFront2 of int
+        ///trimming how many bases in front for read2. If it's not specified, it will follow read1's settings.
+        |TrimTail1 of int
+        ///trimming how many bases in tail for read2. If it's not specified, it will follow read1's settings.
+        |TrimTail2 of int
+
+        static member make = function
+            |TrimFront1 tf1 ->  sprintf "--trim_front1 %i" tf1
+            |TrimFront2 tf2 ->  sprintf "--trim_front2 %i" tf2
+            |TrimTail1 tt1  ->  sprintf "--trim_tail1 %i" tt1
+            |TrimTail2 tt2  ->  sprintf "--trim_tail2 %i" tt2
+
+        static member makeCmdWith (m:MountInfo) = function
+            |TrimFront1 tf1 ->  ["--trim_front1"; string tf1]
+            |TrimFront2 tf2 ->  ["--trim_front2"; string tf2]
+            |TrimTail1 tt1  ->  ["--trim_tail1"; string tt1]
+            |TrimTail2 tt2  ->  ["--trim_tail2"; string tt2]
+
+
+
+    type PolyXTrimmingOptions =
+        ///force polyG tail trimming, by default trimming is automatically enabled for Illumina NextSeq/NovaSeq data.
+        |PolyGTrimming
+        ///the minimum length to detect polyG in the read tail. 10 by default.
+        |PolyGMinLength of int
+        ///disable polyG tail trimming, by default trimming is automatically enabled for Illumina NextSeq/NovaSeq data.
+        |DisablePolyGTrimming
+        ///enable polyX trimming in 3' ends.
+        |PolyXTrimming
+        ///the minimum length to detect polyX in the read tail. 10 by default.
+        |PolyXMinLength of int
+
+        static member make = function
+            |PolyGTrimming          -> "--trim_poly_g "
+            |PolyGMinLength pgl     -> sprintf "--poly_g_min_len %i" pgl
+            |DisablePolyGTrimming   -> "--disable_trim_poly_g"
+            |PolyXTrimming          -> "--trim_poly_x"
+            |PolyXMinLength pxl     -> sprintf "--poly_x_min_len %i" pxl
+
+        static member makeCmdWith (m:MountInfo) = function
+            |PolyGTrimming          -> ["--trim_poly_g"]
+            |PolyGMinLength pgl     -> [ "--poly_g_min_len"; string pgl]
+            |DisablePolyGTrimming   -> ["--disable_trim_poly_g"]
+            |PolyXTrimming          -> ["--trim_poly_x"]
+            |PolyXMinLength pxl     -> [ "--poly_x_min_len"; string pxl]
+
+
+
+    type QualityCuttingOptions =
+        ///enable per read cutting by quality in front (5'), default is disabled (WARNING: this will interfere deduplication for both PE/SE data).
+        |FivePrimeQualityCut
+        ///enable per read cutting by quality in tail (3'), default is disabled (WARNING: this will interfere deduplication for SE data).
+        |ThreePrimeQualityCut
+        ///the size of the sliding window for sliding window trimming, default is 4.
+        |CutWindowSize of int
+        ///the bases in the sliding window with mean quality below cutting_quality will be cut, default is Q20.
+        |CutMeanQuality of int
+
+        static member make = function
+            |FivePrimeQualityCut    ->  "--cut_by_quality5"
+            |ThreePrimeQualityCut   ->  "--cut_by_quality3"
+            |CutWindowSize cws      ->  sprintf "--cut_window_size %i" cws
+            |CutMeanQuality cmq     ->  sprintf "--cut_mean_quality %i" cmq
+
+        static member makeCmdWith (m:MountInfo) = function
+            |FivePrimeQualityCut    ->  ["--cut_by_quality5"]
+            |ThreePrimeQualityCut   ->  ["--cut_by_quality3"]
+            |CutWindowSize cws      ->  ["--cut_window_size"; string cws]
+            |CutMeanQuality cmq     ->  ["--cut_mean_quality"; string cmq]
+
+
+    type QualityFilteringOptions =
+        ///quality filtering is enabled by default. If this option is specified, quality filtering is disabled.
+        |DisableQualityFiltering
+        ///the quality value that a base is qualified. Default 15 means phred quality >=Q15 is qualified.
+        |BaseQualityThreshold of int
+        ///how many percents of bases are allowed to be unqualified (0~100). Default 40 means 40%.
+        |UnqualifiedThreshold of int
+        ///if one read's number of N base is >n_base_limit, then this read/pair is discarded. Default is 5.
+        |NBaseLimit of int
+
+        static member make = function   
+            |DisableQualityFiltering    -> "--disable_quality_filtering"
+            |BaseQualityThreshold bqt   -> sprintf "--qualified_quality_phred %i" bqt
+            |UnqualifiedThreshold ut    -> sprintf "--unqualified_percent_limit %i" ut
+            |NBaseLimit nbl             -> sprintf "--n_base_limit %i" nbl
+
+        static member makeCmdWith (m:MountInfo) = function   
+            |DisableQualityFiltering    -> ["--disable_quality_filtering"]
+            |BaseQualityThreshold bqt   -> [ "--qualified_quality_phred"; string bqt]
+            |UnqualifiedThreshold ut    -> [ "--unqualified_percent_limit"; string ut]
+            |NBaseLimit nbl             -> [ "--n_base_limit"; string nbl]
+
+
+    type LengthFilteringOptions =
+        ///length filtering is enabled by default. If this option is specified, length filtering is disabled.
+        |DisableLengthFiltering
+        ///reads shorter than length_required will be discarded, default is 15.
+        |RequiredLength of int
+        ///reads longer than length_limit will be discarded, default 0 means no limitation.
+        |LengthLimit of int
+    
+        static member make = function
+            |DisableLengthFiltering -> "--disable_length_filtering"
+            |RequiredLength rl      -> sprintf "--length_required %i" rl
+            |LengthLimit lm         -> sprintf "--length_limit %i" lm
+
+        static member makeCmdWith (m:MountInfo) = function
+            |DisableLengthFiltering -> ["--disable_length_filtering"]
+            |RequiredLength rl      -> [ "--length_required"; string rl]
+            |LengthLimit lm         -> [ "--length_limit"; string lm]
+
+
+    type LowComplexityFilteringOptions =
+        ///enable low complexity filter. The complexity is defined as the percentage of base that is different from its next base (base[i] != base[i+1]).
+        |EnableLowComplexityFiltering
+        ///the threshold for low complexity filter (0~100). Default is 30, which means 30% complexity is required.
+        |ComplexityThreshold of int
+
+        static member make = function
+            |EnableLowComplexityFiltering   -> "--low_complexity_filter"
+            |ComplexityThreshold ct         -> sprintf "--complexity_threshold %i" ct
+
+        static member makeCmdWith (m:MountInfo) = function
+            |EnableLowComplexityFiltering   -> ["--low_complexity_filter"]
+            |ComplexityThreshold ct         -> ["--complexity_threshold"; string ct]
+
+
+    type IndexFilteringOptions =
+        ///specify a file contains a list of barcodes of index1 to be filtered out, one barcode per line.
+        |FilterByIndex1 of string
+        ///specify a file contains a list of barcodes of index2 to be filtered out, one barcode per line.
+        |FilterByIndex2 of string
+        ///the allowed difference of index barcode for index filtering, default 0 means completely identical.
+        |IndexFilterThreshold of int
+
+        static member make = function
+            |FilterByIndex1 fbi1        -> sprintf "--filter_by_index1 %s" fbi1
+            |FilterByIndex2 fbi2        -> sprintf "--filter_by_index2 %s" fbi2
+            |IndexFilterThreshold ift   -> sprintf "--filter_by_index_threshold %i" ift
+
+        static member makeCmdWith (m:MountInfo) = function
+            |FilterByIndex1 fbi1        -> ["--filter_by_index1"; fbi1]
+            |FilterByIndex2 fbi2        -> ["--filter_by_index2"; fbi2]
+            |IndexFilterThreshold ift   -> ["--filter_by_index_threshold %i"; string ift]
+
+
+    type BaseCorrectionOptions =
+        ///enable base correction in overlapped regions (only for PE data), default is disabled.
+        |EnableBaseCorrection
+        ///the minimum length of the overlapped region for overlap analysis based adapter trimming and correction. 30 by default.
+        |RequiredLengthOverlap of int
+        ///the maximum difference of the overlapped region for overlap analysis based adapter trimming and correction. 5 by default.
+        |MaxOverlapDifference of int
+
+        static member make = function
+            |EnableBaseCorrection       -> "--correction" 
+            |RequiredLengthOverlap rlo  -> sprintf "--overlap_len_require %i" rlo
+            |MaxOverlapDifference modiff   -> sprintf "--overlap_diff_limit %i" modiff
+
+        static member makeCmdWith (m:MountInfo) = function
+            |EnableBaseCorrection       -> ["--correction"]
+            |RequiredLengthOverlap rlo  -> [ "--overlap_len_require"; string rlo]
+            |MaxOverlapDifference modiff ->[  "--overlap_diff_limit"; string modiff]
+
+
+    type UMILocation =
+        |Index1
+        |Index2
+        |Read1
+        |Read2
+        |PerIndex
+        |PerRead
+        |NoLocation
+
+        static member make = function
+            |Index1     -> "index1"
+            |Index2     -> "index2"
+            |Read1      -> "read1"
+            |Read2      -> "read2"
+            |PerIndex   -> "per_index"
+            |PerRead    -> "per_read"
+            |NoLocation -> ""
+
+
+        static member makeCmdWith (m:MountInfo) = function
+            |Index1     -> ["index1"]
+            |Index2     -> ["index2"]
+            |Read1      -> ["read1"]
+            |Read2      -> ["read2"]
+            |PerIndex   -> ["per_index"]
+            |PerRead    -> ["per_read"]
+            |NoLocation -> [""]
+
+    //========================================= Helper ==========================================
+    let stringOfUMILocation (loc:UMILocation) =
+        match loc with
+        |Index1     -> "index1"
+        |Index2     -> "index2"
+        |Read1      -> "read1"
+        |Read2      -> "read2"
+        |PerIndex   -> "per_index"
+        |PerRead    -> "per_read"
+        |NoLocation -> ""
+    //=============================================================================================
+
+    type UMIProcessingOptions =
+        ///enable unique molecular identifer (UMI) preprocessing.
+        |EnableUMI
+        ///specify the location of UMI, can be index1/index2/read1/read2/per_index/per_read, default is none.
+        |Location of UMILocation
+        ///if the UMI is in read1/read2, its length should be provided.
+        |UMILength of int
+        ///if specified, an underline will be used to connect prefix and UMI (i.e. prefix=UMI, UMI=AATTCG, final=UMI_AATTCG). No prefix by default.
+        |UMIPrefix of string
+        ///if the UMI is in read1/read2, fastp can skip several bases following UMI, default is 0.
+        |UMISkip of int
+
+        static member make = function
+            |EnableUMI          -> sprintf "--umi"
+            |Location loc       -> sprintf "--umi_loc %s" (stringOfUMILocation loc) //(stringOfUMILocation loc)
+            |UMILength len      -> sprintf "--umi_len %i" len
+            |UMIPrefix prefix   -> sprintf "--umi_prefix %s" prefix
+            |UMISkip s          -> sprintf "--umi_skip %i" s
+
+        static member makeCmdWith (m:MountInfo) = function
+            |EnableUMI          -> ["--umi"]
+            |Location loc       -> ["--umi_loc"; (stringOfUMILocation loc)]   //(stringOfUMILocation loc)
+            |UMILength len      -> ["--umi_len"; string len]
+            |UMIPrefix prefix   -> ["--umi_prefix"; prefix]
+            |UMISkip s          -> ["--umi_skip"; string s]
+
+
+    type OverrepresentationAnalysisOptions =
+        ///enable overrepresented sequence analysis.
+        |EnableORA
+        ///One in ORASampling reads will be computed for overrepresentation analysis (1~10000), smaller is slower, default is 20.
+        |ORASampling of int
+
+        static member make = function
+            |EnableORA          -> "--overrepresentation_analysis"
+            |ORASampling smpl   -> sprintf "--overrepresentation_sampling %i" smpl
+
+        static member makeCmdWith (m:MountInfo) = function
+            |EnableORA          -> ["--overrepresentation_analysis"]
+            |ORASampling smpl   -> [ "--overrepresentation_sampling"; string smpl]
+
+
+    type ReportingOptions =
+        ///the json format report file name. default is "fastp.json".
+        |JsonReport of string
+        ///the html format report file name. default is "fastp.html".
+        |HtmlReport of string
+        ///should be quoted with ' or ", default is "fastp report".
+        |ReportTitle of string    
+
+        static member make = function
+            |JsonReport jsonrep ->  sprintf "--json %s" jsonrep 
+            |HtmlReport htmlrep ->  sprintf "--html %s" htmlrep 
+            |ReportTitle title  ->  sprintf "--report_title %s" title 
+
+        static member makeCmdWith (m:MountInfo) = function
+            |JsonReport jsonrep ->  ["--json"; (MountInfo.containerPathOf m jsonrep)]
+            |HtmlReport htmlrep ->  ["--html"; (MountInfo.containerPathOf m htmlrep)]
+            |ReportTitle title  ->  ["--report_title"; (MountInfo.containerPathOf m title)]
+
+
+    type OutputSplittingOptions =
+        ///split output by limiting total split file number with this option (2~999), a sequential number prefix will be added to output name ( 0001.out.fq, 0002.out.fq...), disabled by default.
+        |Split of int
+        ///split output by limiting lines of each file with this option(>=1000), a sequential number prefix will be added to output name ( 0001.out.fq, 0002.out.fq...), disabled by default.
+        |SplitByLines of int64
+        ///the digits for the sequential number padding (1~10), default is 4, so the filename will be padded as 0001.xxx, 0 to disable padding.
+        |SplitPrefixDigits of int
+
+        static member make = function
+            |Split s                ->  sprintf "--split %i" s
+            |SplitByLines sbl       ->  sprintf "--split_by_lines %i" sbl
+            |SplitPrefixDigits spd  ->  sprintf "--split_prefix_digits %i" spd
+
+        static member makeCmdWith (m:MountInfo) = function
+            |Split s                -> ["--split"; string s]
+            |SplitByLines sbl       -> ["--split_by_lines"; string sbl]
+            |SplitPrefixDigits spd  -> ["--split_prefix_digits"; string spd]
+
+
+
+    type FastpParams =
+        ///worker thread number, default is 2
+        |NumThreads                 of int
+        |IO                         of IOOptions list
+        |AdapterTrimming            of AdapterTrimmingOptions list
+        |GlobalTrimming             of GlobalTrimmingOptions list
+        |PolyXTrimming              of PolyXTrimmingOptions list
+        |QualityCutting             of QualityCuttingOptions list
+        |QualityFiltering           of QualityFilteringOptions list
+        |LengthFiltering            of LengthFilteringOptions list
+        |LowComplexityFiltering     of LowComplexityFilteringOptions list
+        |IndexFiltering             of IndexFilteringOptions list
+        |BaseCorrection             of BaseCorrectionOptions list
+        |UMIProcessing              of UMIProcessingOptions list
+        |OverrepresentationAnalysis of OverrepresentationAnalysisOptions list
+        |Reporting                  of ReportingOptions list
+        |OutputSplitting            of OutputSplittingOptions list
+
+        static member make = function 
+            |NumThreads t  -> [sprintf "--thread %i" t ]
+            |IO l ->  
+                let tmp = l |> Seq.map (fun p -> IOOptions.make p) |> Seq.toList
+                tmp
+            |AdapterTrimming l -> 
+                let tmp = l |> Seq.map (fun p -> AdapterTrimmingOptions.make p) |> Seq.toList
+                tmp
+            | GlobalTrimming l ->
+                let tmp = l |> Seq.map (fun p -> GlobalTrimmingOptions.make p) |> Seq.toList
+                tmp
+            |PolyXTrimming l   -> 
+                let tmp = l |> Seq.map (fun p -> PolyXTrimmingOptions.make p) |> Seq.toList
+                tmp
+            |QualityCutting l -> 
+                let tmp = l |> Seq.map (fun p -> QualityCuttingOptions.make p) |> Seq.toList
+                tmp
+            |QualityFiltering l -> 
+                let tmp = l |> Seq.map (fun p -> QualityFilteringOptions.make p) |> Seq.toList
+                tmp
+            |LengthFiltering l -> 
+                let tmp = l |> Seq.map (fun p -> LengthFilteringOptions.make p) |> Seq.toList
+                tmp
+            |LowComplexityFiltering l -> 
+                let tmp = l |> Seq.map (fun p -> LowComplexityFilteringOptions.make p) |> Seq.toList
+                tmp
+            |IndexFiltering l -> 
+                let tmp = l |> Seq.map (fun p -> IndexFilteringOptions.make p) |> Seq.toList
+                tmp
+            |BaseCorrection l -> 
+                let tmp = l |> Seq.map (fun p -> BaseCorrectionOptions.make p) |> Seq.toList
+                tmp
+            |UMIProcessing l -> 
+                let tmp = l |> Seq.map (fun p -> UMIProcessingOptions.make p) |> Seq.toList
+                tmp
+            |OverrepresentationAnalysis l ->
+                let tmp = l |> Seq.map (fun p -> OverrepresentationAnalysisOptions.make p) |> Seq.toList
+                tmp
+            |Reporting l -> 
+                let tmp = l |> Seq.map (fun p -> ReportingOptions.make p) |> Seq.toList
+                tmp
+            |OutputSplitting l -> 
+                let tmp = l |> Seq.map (fun p -> OutputSplittingOptions.make p) |> Seq.toList
+                tmp
+
+
+        static member makeCmd (m:MountInfo) = function 
+            |NumThreads t  -> [sprintf "--thread %i" t ]
+            |IO l ->  
+                let tmp = l |> Seq.map (fun p -> IOOptions.makeCmdWith m p) |> List.concat
+                tmp
+            |AdapterTrimming l -> 
+                let tmp = l |> Seq.map (fun p -> AdapterTrimmingOptions.makeCmdWith m p) |> List.concat
+                tmp
+            | GlobalTrimming l ->
+                let tmp = l |> Seq.map (fun p -> GlobalTrimmingOptions.makeCmdWith m p) |> List.concat
+                tmp
+            |PolyXTrimming l   -> 
+                let tmp = l |> Seq.map (fun p -> PolyXTrimmingOptions.makeCmdWith m p) |> List.concat
+                tmp
+            |QualityCutting l -> 
+                let tmp = l |> Seq.map (fun p -> QualityCuttingOptions.makeCmdWith m p) |> List.concat
+                tmp
+            |QualityFiltering l -> 
+                let tmp = l |> Seq.map (fun p -> QualityFilteringOptions.makeCmdWith m p) |> List.concat
+                tmp
+            |LengthFiltering l -> 
+                let tmp = l |> Seq.map (fun p -> LengthFilteringOptions.makeCmdWith m p) |> List.concat
+                tmp
+            |LowComplexityFiltering l -> 
+                let tmp = l |> Seq.map (fun p -> LowComplexityFilteringOptions.makeCmdWith m p) |> List.concat
+                tmp
+            |IndexFiltering l -> 
+                let tmp = l |> Seq.map (fun p -> IndexFilteringOptions.makeCmdWith m p) |> List.concat
+                tmp
+            |BaseCorrection l -> 
+                let tmp = l |> Seq.map (fun p -> BaseCorrectionOptions.makeCmdWith m p) |> List.concat
+                tmp
+            |UMIProcessing l -> 
+                let tmp = l |> Seq.map (fun p -> UMIProcessingOptions.makeCmdWith m p) |> List.concat
+                tmp
+            |OverrepresentationAnalysis l ->
+                let tmp = l |> Seq.map (fun p -> OverrepresentationAnalysisOptions.makeCmdWith m p) |> List.concat
+                tmp
+            |Reporting l -> 
+                let tmp = l |> Seq.map (fun p -> ReportingOptions.makeCmdWith m p) |> List.concat
+                tmp
+            |OutputSplitting l -> 
+                let tmp = l |> Seq.map (fun p -> OutputSplittingOptions.makeCmdWith m p) |> List.concat
+                tmp
+
+
+    let runFastpAsync (bcContext:BioContainer.BcContext) (opt:FastpParams list) =
+        let cmds = (opt |> List.map (FastpParams.makeCmd bcContext.Mount))
+        let tp = "fastp"::(cmds |> List.concat)
+
+        async {
+            let! fastP = BioContainer.execAsync bcContext tp
+            return fastP 
+            }
+        
+
+    let runFastp (bcContext:BioContainer.BcContext) (opt:FastpParams list) = 
+        runFastpAsync bcContext opt 
+        |> Async.RunSynchronously
+
diff --git a/src/BioFSharp.BioTools/Hera.fs b/src/BioFSharp.BioTools/Hera.fs
new file mode 100644
index 00000000..1c068ba0
--- /dev/null
+++ b/src/BioFSharp.BioTools/Hera.fs
@@ -0,0 +1,100 @@
+namespace BioFSharp.BioTools
+
+module Hera =
+    open FSharpAux
+    open BioContainer
+
+    let ImageHera = Docker.DockerId.ImageId "hera"
+
+    type HeraIndexOutputCustom =
+        /// Genome reference file in FASTA format.
+        | Fasta of string
+        /// Gene annotation file in GTF format.
+        | GTF  of string
+        /// Prefix name for output index files generated.
+        | Prefix of string
+        /// Output directory for index files generated. Default is "./".
+        | Outdir of string 
+
+        static member makeCmdWith (m:MountInfo) = function   
+            | Fasta path  -> [ "-g"; (MountInfo.containerPathOf m path)]
+            | GTF path    -> [ "-t"; (MountInfo.containerPathOf m path)]
+            | Prefix path -> [ "-p"; path]
+            | Outdir path -> [ "-o"; (MountInfo.containerPathOf m path)]
+
+        static member make = function  
+            | Fasta path  -> sprintf "-g %s" path
+            | GTF path    -> sprintf "-t %s" path
+            | Prefix path -> sprintf "-p %s" path
+            | Outdir path -> sprintf "-o %s" path
+
+
+    type HeraQuantOutputCustom =
+        /// Prefix name of index files, including directory.
+        | IndexDirectory of string
+        /// File(s) containing first reads in pair.
+        | FirstSource of string
+        /// File(s) containing second reads in pair.
+        | SecondSource of string
+        /// Prefix name for result files. Default is "_out"
+        | OutputPrefix of string
+        /// Output directory for result files. Default is "./".
+        | OutputDirectory of string
+        /// Number of threads running in parallel. Default is 1.
+        | ThreadNumber of int
+        /// Output read alignments in BA; file format.
+        | BamFileOutput
+        /// Compress level of bam file. Default is 1. 
+        | BamCompressionLevel of int
+
+
+        static member makeCmdWith (m:MountInfo) = function
+            | IndexDirectory d          -> [ "-x"; d]
+            | FirstSource path          -> [ "-1"; path]
+            | SecondSource value        -> [ "-2" ; (MountInfo.containerPathOf m value)]
+            | OutputPrefix path         -> [ "-p"; path]
+            | OutputDirectory path      -> [ "-o"; (MountInfo.containerPathOf m path)]
+            | ThreadNumber value        -> [ "-t"; string value]
+            | BamFileOutput             -> [ "-w"]
+            | BamCompressionLevel value -> [ "-z"; string value]
+
+        static member make = function
+            | IndexDirectory d          -> sprintf "-x %s" d    
+            | FirstSource path          -> sprintf "-1 %s" path 
+            | SecondSource value        -> sprintf "-2 %s" value
+            | OutputPrefix path         -> sprintf "-p %s" path 
+            | OutputDirectory path      -> sprintf "-o %s" path 
+            | ThreadNumber value        -> sprintf "-t %s" (string value)
+            | BamFileOutput             -> sprintf "-w" 
+            | BamCompressionLevel value -> sprintf "-z %s" (string value)  
+
+
+    let runHeraIndexAsync (bcContext:BioContainer.BcContext) (opt:HeraIndexOutputCustom list)  =
+        let cmds = (opt |> List.map (HeraIndexOutputCustom.makeCmdWith bcContext.Mount))
+        let tp = "Nora"::"index"::(cmds |> List.concat)
+        async {
+            let! heraResult = BioContainer.execReturnAsync bcContext tp
+            return heraResult 
+            }
+        
+
+    let runHeraIndex (bcContext:BioContainer.BcContext) (opt:HeraIndexOutputCustom list) = 
+        runHeraIndexAsync bcContext opt 
+        |> Async.RunSynchronously
+
+
+
+    let runHeraQuantAsync (bcContext:BioContainer.BcContext) (opt:HeraQuantOutputCustom list)  =
+        let cmds = (opt |> List.map (HeraQuantOutputCustom.makeCmdWith bcContext.Mount))
+        let tp = "Nora"::"quant"::(cmds |> List.concat)
+        async {
+            let! noraResult = BioContainer.execAsync bcContext tp
+            return noraResult 
+            }
+
+
+    let runHeraQuant (bcContext:BioContainer.BcContext) (opt:HeraQuantOutputCustom list) = 
+        runHeraQuantAsync bcContext opt 
+        |> Async.RunSynchronously
+
+

From ba5997a324e199b98e7b656270f4a7e26a081042 Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Thu, 7 Mar 2019 10:26:22 +0100
Subject: [PATCH 50/74] Bump version to 0.0.15

---
 RELEASE_NOTES.md                       | 26 ++++++++++++++++++++++++++
 docsrc/content/release-notes.md        | 26 ++++++++++++++++++++++++++
 src/BioFSharp.BioDB/AssemblyInfo.fs    |  8 ++++----
 src/BioFSharp.BioTools/AssemblyInfo.fs |  8 ++++----
 src/BioFSharp.IO/AssemblyInfo.fs       |  8 ++++----
 src/BioFSharp.ImgP/AssemblyInfo.fs     |  8 ++++----
 src/BioFSharp.ML/AssemblyInfo.fs       |  8 ++++----
 src/BioFSharp.ML/BioFSharp.ML.fsproj   |  4 +++-
 src/BioFSharp.Parallel/AssemblyInfo.fs |  8 ++++----
 src/BioFSharp.Stats/AssemblyInfo.fs    |  8 ++++----
 src/BioFSharp.Vis/AssemblyInfo.fs      |  8 ++++----
 src/BioFSharp/AssemblyInfo.fs          |  8 ++++----
 12 files changed, 91 insertions(+), 37 deletions(-)

diff --git a/RELEASE_NOTES.md b/RELEASE_NOTES.md
index 9bbbab7c..5930332e 100644
--- a/RELEASE_NOTES.md
+++ b/RELEASE_NOTES.md
@@ -1,3 +1,29 @@
+#### 0.0.15 - Thursday, March 7, 2019
+ * BioFSharp.ML - project introduction:
+   * Usage of Microsoft's CNTK library with a biological focus:
+   * This project comes with working CNTK integration:
+      * necessary dependencies to use CNTK and its unmanaged libraries
+      * CNTK loadscript: an easy way to load all dependencies of CNTK. load the script and use the resolveCNTKDependencies() function.
+   * Built-in deep neural network 'd::ppop' ([publication](https://www.frontiersin.org/articles/10.3389/fpls.2018.01559/full))
+     * predict peptide observability in mass spectrometry
+     * Classification: functions to determine peptide feature vectors as input for dppop
+     * Prediction: functions to predict peptide observability using the feature vectors prepared in Classification.
+     * NonPlant and Plant models as embedded resources: the two models used in the original Web API. Additionally load custom models.
+ * Othert additions:
+   * BioFSharp.BioTools:
+     * Integration of new tools as biocontainer APIs:
+       * Hera
+       * FastP
+       * ClustalO
+       * HMMER (experimental):
+         * hmmbuild
+         * hmmalign
+         * hmmsearch
+         * hmmscan
+         * hmmemit
+         * hmmpress
+         * hmmconvert
+
 #### 0.0.14 - Tuesday, February 12, 2019
  * Addition of blast biocontainer support for makeblastdb, blastp, blastn with full parameter wrapping
  * Extension of BioContainer functionality:
diff --git a/docsrc/content/release-notes.md b/docsrc/content/release-notes.md
index 9bbbab7c..5930332e 100644
--- a/docsrc/content/release-notes.md
+++ b/docsrc/content/release-notes.md
@@ -1,3 +1,29 @@
+#### 0.0.15 - Thursday, March 7, 2019
+ * BioFSharp.ML - project introduction:
+   * Usage of Microsoft's CNTK library with a biological focus:
+   * This project comes with working CNTK integration:
+      * necessary dependencies to use CNTK and its unmanaged libraries
+      * CNTK loadscript: an easy way to load all dependencies of CNTK. load the script and use the resolveCNTKDependencies() function.
+   * Built-in deep neural network 'd::ppop' ([publication](https://www.frontiersin.org/articles/10.3389/fpls.2018.01559/full))
+     * predict peptide observability in mass spectrometry
+     * Classification: functions to determine peptide feature vectors as input for dppop
+     * Prediction: functions to predict peptide observability using the feature vectors prepared in Classification.
+     * NonPlant and Plant models as embedded resources: the two models used in the original Web API. Additionally load custom models.
+ * Othert additions:
+   * BioFSharp.BioTools:
+     * Integration of new tools as biocontainer APIs:
+       * Hera
+       * FastP
+       * ClustalO
+       * HMMER (experimental):
+         * hmmbuild
+         * hmmalign
+         * hmmsearch
+         * hmmscan
+         * hmmemit
+         * hmmpress
+         * hmmconvert
+
 #### 0.0.14 - Tuesday, February 12, 2019
  * Addition of blast biocontainer support for makeblastdb, blastp, blastn with full parameter wrapping
  * Extension of BioContainer functionality:
diff --git a/src/BioFSharp.BioDB/AssemblyInfo.fs b/src/BioFSharp.BioDB/AssemblyInfo.fs
index 6095c310..daa98f49 100644
--- a/src/BioFSharp.BioDB/AssemblyInfo.fs
+++ b/src/BioFSharp.BioDB/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.BioDB")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.14")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.14")>]
+[<assembly: AssemblyVersionAttribute("0.0.15")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.15")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.BioDB"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.14"
-    let [<Literal>] AssemblyFileVersion = "0.0.14"
+    let [<Literal>] AssemblyVersion = "0.0.15"
+    let [<Literal>] AssemblyFileVersion = "0.0.15"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.BioTools/AssemblyInfo.fs b/src/BioFSharp.BioTools/AssemblyInfo.fs
index 00acf830..33c4db97 100644
--- a/src/BioFSharp.BioTools/AssemblyInfo.fs
+++ b/src/BioFSharp.BioTools/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.BioTools")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.14")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.14")>]
+[<assembly: AssemblyVersionAttribute("0.0.15")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.15")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.BioTools"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.14"
-    let [<Literal>] AssemblyFileVersion = "0.0.14"
+    let [<Literal>] AssemblyVersion = "0.0.15"
+    let [<Literal>] AssemblyFileVersion = "0.0.15"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.IO/AssemblyInfo.fs b/src/BioFSharp.IO/AssemblyInfo.fs
index 7d09c696..58cb49db 100644
--- a/src/BioFSharp.IO/AssemblyInfo.fs
+++ b/src/BioFSharp.IO/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.IO")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.14")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.14")>]
+[<assembly: AssemblyVersionAttribute("0.0.15")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.15")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.IO"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.14"
-    let [<Literal>] AssemblyFileVersion = "0.0.14"
+    let [<Literal>] AssemblyVersion = "0.0.15"
+    let [<Literal>] AssemblyFileVersion = "0.0.15"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.ImgP/AssemblyInfo.fs b/src/BioFSharp.ImgP/AssemblyInfo.fs
index d059fbc7..ec51703c 100644
--- a/src/BioFSharp.ImgP/AssemblyInfo.fs
+++ b/src/BioFSharp.ImgP/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.ImgP")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.14")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.14")>]
+[<assembly: AssemblyVersionAttribute("0.0.15")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.15")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.ImgP"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.14"
-    let [<Literal>] AssemblyFileVersion = "0.0.14"
+    let [<Literal>] AssemblyVersion = "0.0.15"
+    let [<Literal>] AssemblyFileVersion = "0.0.15"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.ML/AssemblyInfo.fs b/src/BioFSharp.ML/AssemblyInfo.fs
index a8b0f889..2310d4b7 100644
--- a/src/BioFSharp.ML/AssemblyInfo.fs
+++ b/src/BioFSharp.ML/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.ML")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.14")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.14")>]
+[<assembly: AssemblyVersionAttribute("0.0.15")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.15")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.ML"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.14"
-    let [<Literal>] AssemblyFileVersion = "0.0.14"
+    let [<Literal>] AssemblyVersion = "0.0.15"
+    let [<Literal>] AssemblyFileVersion = "0.0.15"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.ML/BioFSharp.ML.fsproj b/src/BioFSharp.ML/BioFSharp.ML.fsproj
index 6202f152..ee8b0ae9 100644
--- a/src/BioFSharp.ML/BioFSharp.ML.fsproj
+++ b/src/BioFSharp.ML/BioFSharp.ML.fsproj
@@ -18,7 +18,9 @@
   <ItemGroup>
     <None Include="BioFSharp.ML.fsx" />
     <Compile Include="AssemblyInfo.fs" />
-    <None Include="CNTKLoadScript.fsx" />
+    <None Include="CNTKLoadScript.fsx">
+      <CopyToOutputDirectory>PreserveNewest</CopyToOutputDirectory>
+    </None>
     <Compile Include="CNTK.fs" />
     <Compile Include="DPPOP.fs" />
     <!-- Resources -->
diff --git a/src/BioFSharp.Parallel/AssemblyInfo.fs b/src/BioFSharp.Parallel/AssemblyInfo.fs
index d8ecb415..8c19ce4e 100644
--- a/src/BioFSharp.Parallel/AssemblyInfo.fs
+++ b/src/BioFSharp.Parallel/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.Parallel")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.14")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.14")>]
+[<assembly: AssemblyVersionAttribute("0.0.15")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.15")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.Parallel"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.14"
-    let [<Literal>] AssemblyFileVersion = "0.0.14"
+    let [<Literal>] AssemblyVersion = "0.0.15"
+    let [<Literal>] AssemblyFileVersion = "0.0.15"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.Stats/AssemblyInfo.fs b/src/BioFSharp.Stats/AssemblyInfo.fs
index 7e3bd4fb..09d6a62b 100644
--- a/src/BioFSharp.Stats/AssemblyInfo.fs
+++ b/src/BioFSharp.Stats/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.Stats")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.14")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.14")>]
+[<assembly: AssemblyVersionAttribute("0.0.15")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.15")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.Stats"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.14"
-    let [<Literal>] AssemblyFileVersion = "0.0.14"
+    let [<Literal>] AssemblyVersion = "0.0.15"
+    let [<Literal>] AssemblyFileVersion = "0.0.15"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.Vis/AssemblyInfo.fs b/src/BioFSharp.Vis/AssemblyInfo.fs
index 0b94ede8..4b5a4a00 100644
--- a/src/BioFSharp.Vis/AssemblyInfo.fs
+++ b/src/BioFSharp.Vis/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.Vis")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.14")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.14")>]
+[<assembly: AssemblyVersionAttribute("0.0.15")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.15")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.Vis"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.14"
-    let [<Literal>] AssemblyFileVersion = "0.0.14"
+    let [<Literal>] AssemblyVersion = "0.0.15"
+    let [<Literal>] AssemblyFileVersion = "0.0.15"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp/AssemblyInfo.fs b/src/BioFSharp/AssemblyInfo.fs
index b8e92c17..0dc8cc78 100644
--- a/src/BioFSharp/AssemblyInfo.fs
+++ b/src/BioFSharp/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.14")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.14")>]
+[<assembly: AssemblyVersionAttribute("0.0.15")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.15")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.14"
-    let [<Literal>] AssemblyFileVersion = "0.0.14"
+    let [<Literal>] AssemblyVersion = "0.0.15"
+    let [<Literal>] AssemblyFileVersion = "0.0.15"
     let [<Literal>] AssemblyConfiguration = "Release"

From 797c372414bd453626a988a9b5cd2b2aa14f6165 Mon Sep 17 00:00:00 2001
From: HLWeil <hl.weil@t-online.de>
Date: Tue, 12 Mar 2019 14:29:32 +0100
Subject: [PATCH 51/74] unprivate proteinInference helper functions

---
 src/BioFSharp/PeptideClassification.fs | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/src/BioFSharp/PeptideClassification.fs b/src/BioFSharp/PeptideClassification.fs
index a02b3624..b68f980a 100644
--- a/src/BioFSharp/PeptideClassification.fs
+++ b/src/BioFSharp/PeptideClassification.fs
@@ -23,7 +23,7 @@ module PeptideClassification =
         }
 
     /// Helper function to create ProteinModelInfo
-    let private createProteinModelInfo id chromosomeId strand geneLocus spliceVariantId seqEquivalents orthologs = {
+    let createProteinModelInfo id chromosomeId strand geneLocus spliceVariantId seqEquivalents orthologs = {
         Id               = id
         ChromosomeId     = chromosomeId
         Strand           = strand
@@ -40,7 +40,7 @@ module PeptideClassification =
         }
 
     /// Helper function
-    let private createProteinModel proteinModelInfo sequence = 
+    let createProteinModel proteinModelInfo sequence = 
         {ProteinModelInfo=proteinModelInfo;Sequence=sequence}
     
     /// A marker for unambiguity of a peptide in protein inference 

From 0354c9c13e7a4692f2ab61b80ef86ac8f5bd83c3 Mon Sep 17 00:00:00 2001
From: Benedikt Venn <venn@rhrk.uni-kl.de>
Date: Thu, 21 Mar 2019 10:01:03 +0100
Subject: [PATCH 52/74] closes #35

---
 src/BioFSharp.IO/Obo.fs | 8 ++++----
 1 file changed, 4 insertions(+), 4 deletions(-)

diff --git a/src/BioFSharp.IO/Obo.fs b/src/BioFSharp.IO/Obo.fs
index 179c886f..f080964f 100644
--- a/src/BioFSharp.IO/Obo.fs
+++ b/src/BioFSharp.IO/Obo.fs
@@ -26,7 +26,7 @@ module Obo =
             IsObsolete : string
             Replacedby : string //new
             Consider : string //new
-            AltId : string
+            AltId : string list
             DisjointFrom : string list
             Subset : string list
             IntersectionOf : string list
@@ -102,7 +102,7 @@ module Obo =
                                      xrefAnalog split.[1] isObsolete replaced_by consider altId disjointFrom subset intersectionOf xref propertyValue
         
             | "is_obsolete"     -> parseSingleOboTerm en  id name name_space definition relationship related_synonym isA synonym exactSynonym broadSynonym narrowSynonym
-                                     xrefAnalog comment split.[1] replaced_by altId consider disjointFrom subset intersectionOf xref propertyValue
+                                     xrefAnalog comment split.[1] replaced_by consider altId disjointFrom subset intersectionOf xref propertyValue
                                          
             | "replaced_by"     -> parseSingleOboTerm en  id name name_space definition relationship related_synonym isA synonym exactSynonym broadSynonym narrowSynonym
                                      xrefAnalog comment isObsolete split.[1] consider altId disjointFrom subset intersectionOf xref propertyValue
@@ -111,7 +111,7 @@ module Obo =
                                      xrefAnalog comment isObsolete replaced_by split.[1] altId disjointFrom subset intersectionOf xref propertyValue
         
             | "alt_id"          -> parseSingleOboTerm en  id name name_space definition relationship related_synonym isA synonym exactSynonym broadSynonym narrowSynonym
-                                     xrefAnalog comment isObsolete replaced_by consider split.[1] disjointFrom subset intersectionOf xref propertyValue
+                                     xrefAnalog comment isObsolete replaced_by consider (split.[1]::altId) disjointFrom subset intersectionOf xref propertyValue
         
             | "disjoint_from"   -> parseSingleOboTerm en  id name name_space definition relationship related_synonym isA synonym exactSynonym broadSynonym narrowSynonym
                                      xrefAnalog comment isObsolete replaced_by consider altId (split.[1]::disjointFrom) subset intersectionOf xref propertyValue
@@ -167,7 +167,7 @@ module Obo =
                 match en.MoveNext() with
                 | true ->             
                     match en.Current with
-                    | "[Term]"    -> yield (parseSingleOboTerm en "" "" "" "" "" [] [] [] "" "" "" "" "" "" "" "" "" [] [] [] [] "")
+                    | "[Term]"    -> yield (parseSingleOboTerm en "" "" "" "" "" [] [] [] "" "" "" "" "" "" "" "" [] [] [] [] [] "")
                                      yield! loop en 
                     | _ -> yield! loop en
                 | false -> ()

From abab82be1ac9fa0c540acfb5f3ccc6bd5143df1f Mon Sep 17 00:00:00 2001
From: Benedikt Venn <venn@rhrk.uni-kl.de>
Date: Thu, 21 Mar 2019 10:01:45 +0100
Subject: [PATCH 53/74] fix heigth adjustment ricker

---
 src/BioFSharp.ImgP/Trace.fs | 10 ++++++++--
 1 file changed, 8 insertions(+), 2 deletions(-)

diff --git a/src/BioFSharp.ImgP/Trace.fs b/src/BioFSharp.ImgP/Trace.fs
index 61a13ee2..5b18a6cf 100644
--- a/src/BioFSharp.ImgP/Trace.fs
+++ b/src/BioFSharp.ImgP/Trace.fs
@@ -25,11 +25,17 @@ module Ricker =
             Array.append 
                 (Array.map (fun x -> correctionVal * ( rickerMHwithScale scaleRise x)) [|-(padArea)..(- 1.)|]) 
                 (Array.map (fun x ->                   rickerMHwithScale scaleDecay x) [|0.0..(padArea)|])
-                
+        let amplitudeAdjValues =
+            let sum = values |> Array.fold (fun acc x -> acc + Math.Abs(x)) 0.
+            let max = values |> Array.max
+            let corrFacTwo = 
+                0.15 / max
+            values |> Array.map (fun x -> corrFacTwo * x)      
         {
         ScaleDecay  = scaleDecay
         ScaleRise   = scaleRise
-        Values      = values
+        Values      = amplitudeAdjValues
+        //Values      = values
         PadArea     = padAreaInt
         }
 

From cbba6a41a9b239e26467f32048aaec3335373faf Mon Sep 17 00:00:00 2001
From: Benedikt Venn <venn@rhrk.uni-kl.de>
Date: Thu, 21 Mar 2019 10:13:35 +0100
Subject: [PATCH 54/74] add GAF Parser (#45)

---
 .paket/Paket.Restore.targets         | 132 ++++-----------------------
 src/BioFSharp.IO/BioFSharp.IO.fsproj |   1 +
 src/BioFSharp.IO/GAF.fs              |  75 +++++++++++++++
 3 files changed, 96 insertions(+), 112 deletions(-)
 create mode 100644 src/BioFSharp.IO/GAF.fs

diff --git a/.paket/Paket.Restore.targets b/.paket/Paket.Restore.targets
index 52f41c60..6be03acb 100644
--- a/.paket/Paket.Restore.targets
+++ b/.paket/Paket.Restore.targets
@@ -11,49 +11,23 @@
     <PaketRootPath>$(MSBuildThisFileDirectory)..\</PaketRootPath>
     <PaketRestoreCacheFile>$(PaketRootPath)paket-files\paket.restore.cached</PaketRestoreCacheFile>
     <PaketLockFilePath>$(PaketRootPath)paket.lock</PaketLockFilePath>
-    <PaketBootstrapperStyle>classic</PaketBootstrapperStyle>
-    <PaketBootstrapperStyle Condition="Exists('$(PaketToolsPath)paket.bootstrapper.proj')">proj</PaketBootstrapperStyle>
-    <PaketExeImage>assembly</PaketExeImage>
-    <PaketExeImage Condition=" '$(PaketBootstrapperStyle)' == 'proj' ">native</PaketExeImage>
     <MonoPath Condition="'$(MonoPath)' == '' And Exists('/Library/Frameworks/Mono.framework/Commands/mono')">/Library/Frameworks/Mono.framework/Commands/mono</MonoPath>
     <MonoPath Condition="'$(MonoPath)' == ''">mono</MonoPath>
-
-    <!-- PaketBootStrapper  -->
-    <PaketBootStrapperExePath Condition=" '$(PaketBootStrapperExePath)' == '' AND Exists('$(PaketRootPath)paket.bootstrapper.exe')">$(PaketRootPath)paket.bootstrapper.exe</PaketBootStrapperExePath>
-    <PaketBootStrapperExePath Condition=" '$(PaketBootStrapperExePath)' == '' ">$(PaketToolsPath)paket.bootstrapper.exe</PaketBootStrapperExePath>
-    <PaketBootStrapperExeDir Condition=" Exists('$(PaketBootStrapperExePath)') " >$([System.IO.Path]::GetDirectoryName("$(PaketBootStrapperExePath)"))\</PaketBootStrapperExeDir>
-
-    <!-- Paket -->
-
-    <!-- windows, root => tool => proj style => bootstrapper => global -->
-    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' == 'Windows_NT' AND Exists('$(PaketRootPath)paket.exe') ">$(PaketRootPath)paket.exe</PaketExePath>
-    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' == 'Windows_NT' AND Exists('$(PaketToolsPath)paket.exe') ">$(PaketToolsPath)paket.exe</PaketExePath>
-    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' == 'Windows_NT' AND '$(PaketBootstrapperStyle)' == 'proj' ">$(PaketToolsPath)paket.exe</PaketExePath>
-    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' == 'Windows_NT' AND Exists('$(PaketBootStrapperExeDir)') ">$(_PaketBootStrapperExeDir)paket.exe</PaketExePath>
-    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' == 'Windows_NT' ">paket.exe</PaketExePath>
-
-    <!-- no windows, try native paket as default,  root => tool => proj style => mono paket => bootstrpper => global -->
-    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' != 'Windows_NT' AND Exists('$(PaketRootPath)paket') ">$(PaketRootPath)paket</PaketExePath>
-    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' != 'Windows_NT' AND Exists('$(PaketToolsPath)paket') ">$(PaketToolsPath)paket</PaketExePath>
-    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' != 'Windows_NT' AND '$(PaketBootstrapperStyle)' == 'proj' ">$(PaketToolsPath)paket</PaketExePath>
-
-    <!-- no windows, try mono paket -->
-    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' != 'Windows_NT' AND Exists('$(PaketRootPath)paket.exe') ">$(PaketRootPath)paket.exe</PaketExePath>
-    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' != 'Windows_NT' AND Exists('$(PaketToolsPath)paket.exe') ">$(PaketToolsPath)paket.exe</PaketExePath>
-
-    <!-- no windows, try bootstrapper -->
-    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' != 'Windows_NT' AND Exists('$(PaketBootStrapperExeDir)') ">$(PaketBootStrapperExeDir)paket.exe</PaketExePath>
-
-    <!-- no windows, try global native paket -->
-    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' != 'Windows_NT' ">paket</PaketExePath>
-
     <!-- Paket command -->
+    <PaketExePath Condition=" '$(PaketExePath)' == '' AND Exists('$(PaketRootPath)paket.exe')">$(PaketRootPath)paket.exe</PaketExePath>
+    <PaketExePath Condition=" '$(PaketExePath)' == '' ">$(PaketToolsPath)paket.exe</PaketExePath>
+    <PaketCommand Condition=" '$(OS)' == 'Windows_NT'">"$(PaketExePath)"</PaketCommand>
+    <PaketCommand Condition=" '$(OS)' != 'Windows_NT' ">$(MonoPath) --runtime=v4.0.30319 "$(PaketExePath)"</PaketCommand>
+
+    <!-- .net core fdd -->
     <_PaketExeExtension>$([System.IO.Path]::GetExtension("$(PaketExePath)"))</_PaketExeExtension>
-    <PaketCommand Condition=" '$(PaketCommand)' == '' AND '$(_PaketExeExtension)' == '.dll' ">dotnet "$(PaketExePath)"</PaketCommand>
-    <PaketCommand Condition=" '$(PaketCommand)' == '' AND '$(OS)' != 'Windows_NT' AND '$(_PaketExeExtension)' == '.exe' ">$(MonoPath) --runtime=v4.0.30319 "$(PaketExePath)"</PaketCommand>
-    <PaketCommand Condition=" '$(PaketCommand)' == '' ">"$(PaketExePath)"</PaketCommand>
+    <PaketCommand Condition=" '$(_PaketExeExtension)' == '.dll' ">dotnet "$(PaketExePath)"</PaketCommand>
 
+    <!-- no extension is a shell script -->
+    <PaketCommand Condition=" '$(_PaketExeExtension)' == '' ">"$(PaketExePath)"</PaketCommand>
 
+    <PaketBootStrapperExePath Condition=" '$(PaketBootStrapperExePath)' == '' AND Exists('$(PaketRootPath)paket.bootstrapper.exe')">$(PaketRootPath)paket.bootstrapper.exe</PaketBootStrapperExePath>
+    <PaketBootStrapperExePath Condition=" '$(PaketBootStrapperExePath)' == '' ">$(PaketToolsPath)paket.bootstrapper.exe</PaketBootStrapperExePath>
     <PaketBootStrapperCommand Condition=" '$(OS)' == 'Windows_NT'">"$(PaketBootStrapperExePath)"</PaketBootStrapperCommand>
     <PaketBootStrapperCommand Condition=" '$(OS)' != 'Windows_NT' ">$(MonoPath) --runtime=v4.0.30319 "$(PaketBootStrapperExePath)"</PaketBootStrapperCommand>
 
@@ -62,16 +36,9 @@
     <!-- see https://github.com/fsharp/fslang-design/blob/master/RFCs/FS-1032-fsharp-in-dotnet-sdk.md -->
     <DisableImplicitFSharpCoreReference>true</DisableImplicitFSharpCoreReference>
     <DisableImplicitSystemValueTupleReference>true</DisableImplicitSystemValueTupleReference>
-
-    <!-- Disable Paket restore under NCrunch build -->
-    <PaketRestoreDisabled Condition="'$(NCrunch)' == '1'">True</PaketRestoreDisabled>
   </PropertyGroup>
 
-  <Target Name="PaketBootstrapping" Condition="Exists('$(PaketToolsPath)paket.bootstrapper.proj')">
-    <MSBuild Projects="$(PaketToolsPath)paket.bootstrapper.proj" Targets="Restore" />
-  </Target>
-
-  <Target Name="PaketRestore" Condition="'$(PaketRestoreDisabled)' != 'True'" BeforeTargets="_GenerateDotnetCliToolReferenceSpecs;_GenerateProjectRestoreGraphPerFramework;_GenerateRestoreGraphWalkPerFramework;CollectPackageReferences" DependsOnTargets="PaketBootstrapping">
+  <Target Name="PaketRestore" Condition="'$(PaketRestoreDisabled)' != 'True'" BeforeTargets="_GenerateDotnetCliToolReferenceSpecs;_GenerateProjectRestoreGraphPerFramework;_GenerateRestoreGraphWalkPerFramework;CollectPackageReferences" >
 
     <!-- Step 1 Check if lockfile is properly restored -->
     <PropertyGroup>
@@ -105,16 +72,12 @@
       <PaketRestoreRequired Condition=" '$(PaketRestoreLockFileHash)' == '' ">true</PaketRestoreRequired>
     </PropertyGroup>
 
-	<!-- 
-		This value should match the version in the props generated by paket 
-		If they differ, this means we need to do a restore in order to ensure correct dependencies
-	-->
-    <PropertyGroup Condition="'$(PaketPropsVersion)' != '5.185.3' ">
+    <PropertyGroup Condition="'$(PaketPropsVersion)' != '5.174.2' ">
       <PaketRestoreRequired>true</PaketRestoreRequired>
     </PropertyGroup>
 
     <!-- Do a global restore if required -->
-    <Exec Command='$(PaketBootStrapperCommand)' Condition=" '$(PaketBootstrapperStyle)' == 'classic' AND Exists('$(PaketBootStrapperExePath)') AND !(Exists('$(PaketExePath)'))" ContinueOnError="false" />
+    <Exec Command='$(PaketBootStrapperCommand)' Condition="Exists('$(PaketBootStrapperExePath)') AND !(Exists('$(PaketExePath)'))" ContinueOnError="false" />
     <Exec Command='$(PaketCommand) restore' Condition=" '$(PaketRestoreRequired)' == 'true' " ContinueOnError="false" />
 
     <!-- Step 2 Detect project specific changes -->
@@ -178,19 +141,15 @@
 
     <ItemGroup Condition="($(DesignTimeBuild) != true OR '$(PaketPropsLoaded)' != 'true') AND '@(PaketReferencesFileLines)' != '' " >
       <PaketReferencesFileLinesInfo Include="@(PaketReferencesFileLines)" >
-        <Splits>$([System.String]::Copy('%(PaketReferencesFileLines.Identity)').Split(',').Length)</Splits>
         <PackageName>$([System.String]::Copy('%(PaketReferencesFileLines.Identity)').Split(',')[0])</PackageName>
         <PackageVersion>$([System.String]::Copy('%(PaketReferencesFileLines.Identity)').Split(',')[1])</PackageVersion>
         <AllPrivateAssets>$([System.String]::Copy('%(PaketReferencesFileLines.Identity)').Split(',')[4])</AllPrivateAssets>
-        <CopyLocal Condition="'$(Splits)' == '6'">$([System.String]::Copy('%(PaketReferencesFileLines.Identity)').Split(',')[5])</CopyLocal>
       </PaketReferencesFileLinesInfo>
       <PackageReference Include="%(PaketReferencesFileLinesInfo.PackageName)">
         <Version>%(PaketReferencesFileLinesInfo.PackageVersion)</Version>
         <PrivateAssets Condition=" ('%(PaketReferencesFileLinesInfo.AllPrivateAssets)' == 'true') Or ('$(PackAsTool)' == 'true') ">All</PrivateAssets>
-        <ExcludeAssets Condition=" '%(PaketReferencesFileLinesInfo.Splits)' == '6' And %(PaketReferencesFileLinesInfo.CopyLocal) == 'false'">runtime</ExcludeAssets>
-        <ExcludeAssets Condition=" '%(PaketReferencesFileLinesInfo.Splits)' != '6' And %(PaketReferencesFileLinesInfo.AllPrivateAssets) == 'exclude'">runtime</ExcludeAssets>
+        <ExcludeAssets Condition="%(PaketReferencesFileLinesInfo.AllPrivateAssets) == 'exclude'">runtime</ExcludeAssets>
         <Publish Condition=" '$(PackAsTool)' == 'true' ">true</Publish>
-        <AllowExplicitVersion>true</AllowExplicitVersion>
       </PackageReference>
     </ItemGroup>
 
@@ -222,27 +181,19 @@
   <Target Name="PaketDisableDirectPack" AfterTargets="_IntermediatePack" BeforeTargets="GenerateNuspec" Condition="('$(IsPackable)' == '' Or '$(IsPackable)' == 'true') And Exists('$(MSBuildProjectDirectory)/obj/$(MSBuildProjectFile).references')" >
     <PropertyGroup>
       <ContinuePackingAfterGeneratingNuspec>false</ContinuePackingAfterGeneratingNuspec>
-      <DetectedMSBuildVersion>$(MSBuildVersion)</DetectedMSBuildVersion>
-      <DetectedMSBuildVersion Condition="$(MSBuildVersion) == ''">15.8.0</DetectedMSBuildVersion>
     </PropertyGroup>
   </Target>
 
   <Target Name="PaketOverrideNuspec" AfterTargets="GenerateNuspec" Condition="('$(IsPackable)' == '' Or '$(IsPackable)' == 'true') And Exists('$(MSBuildProjectDirectory)/obj/$(MSBuildProjectFile).references')" >
     <ItemGroup>
       <_NuspecFilesNewLocation Include="$(BaseIntermediateOutputPath)$(Configuration)\*.nuspec"/>
-      <MSBuildMajorVersion Include="$(DetectedMSBuildVersion.Replace(`-`, `.`).Split(`.`)[0])" />
-      <MSBuildMinorVersion Include="$(DetectedMSBuildVersion.Replace(`-`, `.`).Split(`.`)[1])" />
     </ItemGroup>
 
     <PropertyGroup>
       <PaketProjectFile>$(MSBuildProjectDirectory)/$(MSBuildProjectFile)</PaketProjectFile>
       <ContinuePackingAfterGeneratingNuspec>true</ContinuePackingAfterGeneratingNuspec>
-      <UseMSBuild15_9_Pack>false</UseMSBuild15_9_Pack>
-      <UseMSBuild15_9_Pack Condition=" '@(MSBuildMajorVersion)' > '15' OR ('@(MSBuildMajorVersion)' == '15' AND '@(MSBuildMinorVersion)' > '8') ">true</UseMSBuild15_9_Pack>
-      <UseMSBuild15_8_Pack>false</UseMSBuild15_8_Pack>
-      <UseMSBuild15_8_Pack Condition=" '$(NuGetToolVersion)' != '4.0.0' AND (! $(UseMSBuild15_9_Pack)) ">true</UseMSBuild15_8_Pack>
-      <UseNuGet4_Pack>false</UseNuGet4_Pack>
-      <UseNuGet4_Pack Condition=" (! $(UseMSBuild15_8_Pack)) AND (! $(UseMSBuild15_9_Pack)) ">true</UseNuGet4_Pack>
+      <UseNewPack>false</UseNewPack>
+      <UseNewPack Condition=" '$(NuGetToolVersion)' != '4.0.0' ">true</UseNewPack>
       <AdjustedNuspecOutputPath>$(BaseIntermediateOutputPath)$(Configuration)</AdjustedNuspecOutputPath>
       <AdjustedNuspecOutputPath Condition="@(_NuspecFilesNewLocation) == ''">$(BaseIntermediateOutputPath)</AdjustedNuspecOutputPath>
     </PropertyGroup>
@@ -257,52 +208,9 @@
       <Output TaskParameter="AbsolutePaths" PropertyName="NuspecFileAbsolutePath" />
     </ConvertToAbsolutePath>
 
-    <!-- Call Pack -->
-    <PackTask Condition="$(UseMSBuild15_9_Pack)"
-              PackItem="$(PackProjectInputFile)"
-              PackageFiles="@(_PackageFiles)"
-              PackageFilesToExclude="@(_PackageFilesToExclude)"
-              PackageVersion="$(PackageVersion)"
-              PackageId="$(PackageId)"
-              Title="$(Title)"
-              Authors="$(Authors)"
-              Description="$(Description)"
-              Copyright="$(Copyright)"
-              RequireLicenseAcceptance="$(PackageRequireLicenseAcceptance)"
-              LicenseUrl="$(PackageLicenseUrl)"
-              ProjectUrl="$(PackageProjectUrl)"
-              IconUrl="$(PackageIconUrl)"
-              ReleaseNotes="$(PackageReleaseNotes)"
-              Tags="$(PackageTags)"
-              DevelopmentDependency="$(DevelopmentDependency)"
-              BuildOutputInPackage="@(_BuildOutputInPackage)"
-              TargetPathsToSymbols="@(_TargetPathsToSymbols)"
-              SymbolPackageFormat="symbols.nupkg"
-              TargetFrameworks="@(_TargetFrameworks)"
-              AssemblyName="$(AssemblyName)"
-              PackageOutputPath="$(PackageOutputAbsolutePath)"
-              IncludeSymbols="$(IncludeSymbols)"
-              IncludeSource="$(IncludeSource)"
-              PackageTypes="$(PackageType)"
-              IsTool="$(IsTool)"
-              RepositoryUrl="$(RepositoryUrl)"
-              RepositoryType="$(RepositoryType)"
-              SourceFiles="@(_SourceFiles->Distinct())"
-              NoPackageAnalysis="$(NoPackageAnalysis)"
-              MinClientVersion="$(MinClientVersion)"
-              Serviceable="$(Serviceable)"
-              FrameworkAssemblyReferences="@(_FrameworkAssemblyReferences)"
-              ContinuePackingAfterGeneratingNuspec="$(ContinuePackingAfterGeneratingNuspec)"
-              NuspecOutputPath="$(AdjustedNuspecOutputPath)"
-              IncludeBuildOutput="$(IncludeBuildOutput)"
-              BuildOutputFolder="$(BuildOutputTargetFolder)"
-              ContentTargetFolders="$(ContentTargetFolders)"
-              RestoreOutputPath="$(RestoreOutputAbsolutePath)"
-              NuspecFile="$(NuspecFileAbsolutePath)"
-              NuspecBasePath="$(NuspecBasePath)"
-              NuspecProperties="$(NuspecProperties)"/>
 
-    <PackTask Condition="$(UseMSBuild15_8_Pack)"
+    <!-- Call Pack -->
+    <PackTask Condition="$(UseNewPack)"
               PackItem="$(PackProjectInputFile)"
               PackageFiles="@(_PackageFiles)"
               PackageFilesToExclude="@(_PackageFilesToExclude)"
@@ -345,7 +253,7 @@
               NuspecBasePath="$(NuspecBasePath)"
               NuspecProperties="$(NuspecProperties)"/>
 
-    <PackTask Condition="$(UseNuGet4_Pack)"
+    <PackTask Condition="! $(UseNewPack)"
               PackItem="$(PackProjectInputFile)"
               PackageFiles="@(_PackageFiles)"
               PackageFilesToExclude="@(_PackageFilesToExclude)"
diff --git a/src/BioFSharp.IO/BioFSharp.IO.fsproj b/src/BioFSharp.IO/BioFSharp.IO.fsproj
index fba519fb..5e6b9c57 100644
--- a/src/BioFSharp.IO/BioFSharp.IO.fsproj
+++ b/src/BioFSharp.IO/BioFSharp.IO.fsproj
@@ -15,6 +15,7 @@
     <Configurations>Debug;Release;Mono</Configurations>
   </PropertyGroup>
   <ItemGroup>
+    <Compile Include="GAF.fs" />
     <Compile Include="AssemblyInfo.fs" />
     <Compile Include="AgilentRaw.fs" />
     <Compile Include="BlastWrapper.fs" />
diff --git a/src/BioFSharp.IO/GAF.fs b/src/BioFSharp.IO/GAF.fs
new file mode 100644
index 00000000..81a46e99
--- /dev/null
+++ b/src/BioFSharp.IO/GAF.fs
@@ -0,0 +1,75 @@
+namespace BioFSharp.IO
+
+open System
+open FSharpAux
+open FSharpAux.IO
+
+module GAF =
+    
+    type GAFEntry = {
+        Database            : string
+        DbObjectID          : string
+        DbObjectSymbol      : string
+        Qualifier           : string []
+        GoTerm              : string
+        DbReference         : string []
+        Evidence            : string
+        WithFrom            : string []
+        Aspect              : string
+        DbObjectName        : string
+        DbObjectSynonym     : string []
+        DbObjectType        : string
+        Taxon               : string []
+        Date                : System.DateTime
+        AssignedBy          : string
+        AnnotationExtension : string [] option
+        GeneProductFormId   : string option
+                    }
+
+    let createGAFEntry (str:string) version2 =  
+        let split = str.Split([|'\t'|])
+        { 
+        Database            = split.[0]
+        DbObjectID          = split.[1]
+        DbObjectSymbol      = split.[2]
+        Qualifier           = split.[3].Split([|'|'|])
+        GoTerm              = split.[4]
+        DbReference         = split.[5].Split([|'|'|])
+        Evidence            = split.[6]
+        WithFrom            = split.[7].Split([|'|'|])
+        Aspect              = split.[8]
+        DbObjectName        = split.[9]
+        DbObjectSynonym     = split.[10].Split([|'|'|])
+        DbObjectType        = split.[11]
+        Taxon               = split.[12].Split([|'|'|])
+        Date                = System.DateTime.ParseExact(split.[13],"yyyyMMdd",null).Date
+        AssignedBy          = split.[14]
+        AnnotationExtension = if version2 then Some (split.[15].Split([|','|])) else None
+        GeneProductFormId   = if version2 then Some  split.[16]                 else None
+        }
+    
+    type GAF = {
+        Header  : seq<string>
+        Entries : seq<GAFEntry>
+        }
+
+    let fromFile filepath :GAF=
+        let strEnumerator = (FileIO.readFile(filepath)).GetEnumerator()
+
+        let isVersion2 = 
+            strEnumerator.MoveNext() |> ignore
+            strEnumerator.Current.StartsWith("!gaf-version: 2")
+
+        let rec parseSingle (accE:GAFEntry list) (accH:string list)=
+            if strEnumerator.MoveNext() then 
+                let currentString = strEnumerator.Current
+                if currentString.StartsWith("!") then 
+                    parseSingle accE (currentString::accH) 
+                else 
+                    parseSingle ((createGAFEntry currentString isVersion2)::accE) accH
+
+            else 
+                {Header =  accH |> List.rev |> Seq.cast
+                 Entries = accE |> List.rev |> Seq.cast}   
+
+        parseSingle [] []
\ No newline at end of file

From f11cb122df29ccaa0809d3c3c951294a1b645e0f Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Timo=20M=C3=BChlhaus?= <muehlhaus@bio.uni-kl.de>
Date: Wed, 10 Apr 2019 18:31:57 +0200
Subject: [PATCH 55/74] Add  TMHMM to  Biotools

---
 .paket/Paket.Restore.targets                  | 182 ++++++++++++++++--
 BioFSharp.sln                                 |   1 +
 docsrc/content/BioTools-tmhmm.fsx             |  78 ++++++++
 .../BioFSharp.BioTools.fsproj                 |   1 +
 src/BioFSharp.BioTools/Tmhmm.fs               |  98 ++++++++++
 5 files changed, 340 insertions(+), 20 deletions(-)
 create mode 100644 docsrc/content/BioTools-tmhmm.fsx
 create mode 100644 src/BioFSharp.BioTools/Tmhmm.fs

diff --git a/.paket/Paket.Restore.targets b/.paket/Paket.Restore.targets
index 6be03acb..e33a731f 100644
--- a/.paket/Paket.Restore.targets
+++ b/.paket/Paket.Restore.targets
@@ -11,23 +11,49 @@
     <PaketRootPath>$(MSBuildThisFileDirectory)..\</PaketRootPath>
     <PaketRestoreCacheFile>$(PaketRootPath)paket-files\paket.restore.cached</PaketRestoreCacheFile>
     <PaketLockFilePath>$(PaketRootPath)paket.lock</PaketLockFilePath>
+    <PaketBootstrapperStyle>classic</PaketBootstrapperStyle>
+    <PaketBootstrapperStyle Condition="Exists('$(PaketToolsPath)paket.bootstrapper.proj')">proj</PaketBootstrapperStyle>
+    <PaketExeImage>assembly</PaketExeImage>
+    <PaketExeImage Condition=" '$(PaketBootstrapperStyle)' == 'proj' ">native</PaketExeImage>
     <MonoPath Condition="'$(MonoPath)' == '' And Exists('/Library/Frameworks/Mono.framework/Commands/mono')">/Library/Frameworks/Mono.framework/Commands/mono</MonoPath>
     <MonoPath Condition="'$(MonoPath)' == ''">mono</MonoPath>
-    <!-- Paket command -->
-    <PaketExePath Condition=" '$(PaketExePath)' == '' AND Exists('$(PaketRootPath)paket.exe')">$(PaketRootPath)paket.exe</PaketExePath>
-    <PaketExePath Condition=" '$(PaketExePath)' == '' ">$(PaketToolsPath)paket.exe</PaketExePath>
-    <PaketCommand Condition=" '$(OS)' == 'Windows_NT'">"$(PaketExePath)"</PaketCommand>
-    <PaketCommand Condition=" '$(OS)' != 'Windows_NT' ">$(MonoPath) --runtime=v4.0.30319 "$(PaketExePath)"</PaketCommand>
 
-    <!-- .net core fdd -->
+    <!-- PaketBootStrapper  -->
+    <PaketBootStrapperExePath Condition=" '$(PaketBootStrapperExePath)' == '' AND Exists('$(PaketRootPath)paket.bootstrapper.exe')">$(PaketRootPath)paket.bootstrapper.exe</PaketBootStrapperExePath>
+    <PaketBootStrapperExePath Condition=" '$(PaketBootStrapperExePath)' == '' ">$(PaketToolsPath)paket.bootstrapper.exe</PaketBootStrapperExePath>
+    <PaketBootStrapperExeDir Condition=" Exists('$(PaketBootStrapperExePath)') " >$([System.IO.Path]::GetDirectoryName("$(PaketBootStrapperExePath)"))\</PaketBootStrapperExeDir>
+
+    <!-- Paket -->
+
+    <!-- windows, root => tool => proj style => bootstrapper => global -->
+    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' == 'Windows_NT' AND Exists('$(PaketRootPath)paket.exe') ">$(PaketRootPath)paket.exe</PaketExePath>
+    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' == 'Windows_NT' AND Exists('$(PaketToolsPath)paket.exe') ">$(PaketToolsPath)paket.exe</PaketExePath>
+    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' == 'Windows_NT' AND '$(PaketBootstrapperStyle)' == 'proj' ">$(PaketToolsPath)paket.exe</PaketExePath>
+    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' == 'Windows_NT' AND Exists('$(PaketBootStrapperExeDir)') ">$(_PaketBootStrapperExeDir)paket.exe</PaketExePath>
+    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' == 'Windows_NT' ">paket.exe</PaketExePath>
+
+    <!-- no windows, try native paket as default,  root => tool => proj style => mono paket => bootstrpper => global -->
+    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' != 'Windows_NT' AND Exists('$(PaketRootPath)paket') ">$(PaketRootPath)paket</PaketExePath>
+    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' != 'Windows_NT' AND Exists('$(PaketToolsPath)paket') ">$(PaketToolsPath)paket</PaketExePath>
+    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' != 'Windows_NT' AND '$(PaketBootstrapperStyle)' == 'proj' ">$(PaketToolsPath)paket</PaketExePath>
+
+    <!-- no windows, try mono paket -->
+    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' != 'Windows_NT' AND Exists('$(PaketRootPath)paket.exe') ">$(PaketRootPath)paket.exe</PaketExePath>
+    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' != 'Windows_NT' AND Exists('$(PaketToolsPath)paket.exe') ">$(PaketToolsPath)paket.exe</PaketExePath>
+
+    <!-- no windows, try bootstrapper -->
+    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' != 'Windows_NT' AND Exists('$(PaketBootStrapperExeDir)') ">$(PaketBootStrapperExeDir)paket.exe</PaketExePath>
+
+    <!-- no windows, try global native paket -->
+    <PaketExePath Condition=" '$(PaketExePath)' == '' AND '$(OS)' != 'Windows_NT' ">paket</PaketExePath>
+
+    <!-- Paket command -->
     <_PaketExeExtension>$([System.IO.Path]::GetExtension("$(PaketExePath)"))</_PaketExeExtension>
-    <PaketCommand Condition=" '$(_PaketExeExtension)' == '.dll' ">dotnet "$(PaketExePath)"</PaketCommand>
+    <PaketCommand Condition=" '$(PaketCommand)' == '' AND '$(_PaketExeExtension)' == '.dll' ">dotnet "$(PaketExePath)"</PaketCommand>
+    <PaketCommand Condition=" '$(PaketCommand)' == '' AND '$(OS)' != 'Windows_NT' AND '$(_PaketExeExtension)' == '.exe' ">$(MonoPath) --runtime=v4.0.30319 "$(PaketExePath)"</PaketCommand>
+    <PaketCommand Condition=" '$(PaketCommand)' == '' ">"$(PaketExePath)"</PaketCommand>
 
-    <!-- no extension is a shell script -->
-    <PaketCommand Condition=" '$(_PaketExeExtension)' == '' ">"$(PaketExePath)"</PaketCommand>
 
-    <PaketBootStrapperExePath Condition=" '$(PaketBootStrapperExePath)' == '' AND Exists('$(PaketRootPath)paket.bootstrapper.exe')">$(PaketRootPath)paket.bootstrapper.exe</PaketBootStrapperExePath>
-    <PaketBootStrapperExePath Condition=" '$(PaketBootStrapperExePath)' == '' ">$(PaketToolsPath)paket.bootstrapper.exe</PaketBootStrapperExePath>
     <PaketBootStrapperCommand Condition=" '$(OS)' == 'Windows_NT'">"$(PaketBootStrapperExePath)"</PaketBootStrapperCommand>
     <PaketBootStrapperCommand Condition=" '$(OS)' != 'Windows_NT' ">$(MonoPath) --runtime=v4.0.30319 "$(PaketBootStrapperExePath)"</PaketBootStrapperCommand>
 
@@ -36,9 +62,16 @@
     <!-- see https://github.com/fsharp/fslang-design/blob/master/RFCs/FS-1032-fsharp-in-dotnet-sdk.md -->
     <DisableImplicitFSharpCoreReference>true</DisableImplicitFSharpCoreReference>
     <DisableImplicitSystemValueTupleReference>true</DisableImplicitSystemValueTupleReference>
+
+    <!-- Disable Paket restore under NCrunch build -->
+    <PaketRestoreDisabled Condition="'$(NCrunch)' == '1'">True</PaketRestoreDisabled>
   </PropertyGroup>
 
-  <Target Name="PaketRestore" Condition="'$(PaketRestoreDisabled)' != 'True'" BeforeTargets="_GenerateDotnetCliToolReferenceSpecs;_GenerateProjectRestoreGraphPerFramework;_GenerateRestoreGraphWalkPerFramework;CollectPackageReferences" >
+  <Target Name="PaketBootstrapping" Condition="Exists('$(PaketToolsPath)paket.bootstrapper.proj')">
+    <MSBuild Projects="$(PaketToolsPath)paket.bootstrapper.proj" Targets="Restore" />
+  </Target>
+
+  <Target Name="PaketRestore" Condition="'$(PaketRestoreDisabled)' != 'True'" BeforeTargets="_GenerateDotnetCliToolReferenceSpecs;_GenerateProjectRestoreGraphPerFramework;_GenerateRestoreGraphWalkPerFramework;CollectPackageReferences" DependsOnTargets="PaketBootstrapping">
 
     <!-- Step 1 Check if lockfile is properly restored -->
     <PropertyGroup>
@@ -72,12 +105,16 @@
       <PaketRestoreRequired Condition=" '$(PaketRestoreLockFileHash)' == '' ">true</PaketRestoreRequired>
     </PropertyGroup>
 
-    <PropertyGroup Condition="'$(PaketPropsVersion)' != '5.174.2' ">
+	<!--
+		This value should match the version in the props generated by paket
+		If they differ, this means we need to do a restore in order to ensure correct dependencies
+	-->
+    <PropertyGroup Condition="'$(PaketPropsVersion)' != '5.185.3' ">
       <PaketRestoreRequired>true</PaketRestoreRequired>
     </PropertyGroup>
 
     <!-- Do a global restore if required -->
-    <Exec Command='$(PaketBootStrapperCommand)' Condition="Exists('$(PaketBootStrapperExePath)') AND !(Exists('$(PaketExePath)'))" ContinueOnError="false" />
+    <Exec Command='$(PaketBootStrapperCommand)' Condition=" '$(PaketBootstrapperStyle)' == 'classic' AND Exists('$(PaketBootStrapperExePath)') AND !(Exists('$(PaketExePath)'))" ContinueOnError="false" />
     <Exec Command='$(PaketCommand) restore' Condition=" '$(PaketRestoreRequired)' == 'true' " ContinueOnError="false" />
 
     <!-- Step 2 Detect project specific changes -->
@@ -141,15 +178,19 @@
 
     <ItemGroup Condition="($(DesignTimeBuild) != true OR '$(PaketPropsLoaded)' != 'true') AND '@(PaketReferencesFileLines)' != '' " >
       <PaketReferencesFileLinesInfo Include="@(PaketReferencesFileLines)" >
+        <Splits>$([System.String]::Copy('%(PaketReferencesFileLines.Identity)').Split(',').Length)</Splits>
         <PackageName>$([System.String]::Copy('%(PaketReferencesFileLines.Identity)').Split(',')[0])</PackageName>
         <PackageVersion>$([System.String]::Copy('%(PaketReferencesFileLines.Identity)').Split(',')[1])</PackageVersion>
         <AllPrivateAssets>$([System.String]::Copy('%(PaketReferencesFileLines.Identity)').Split(',')[4])</AllPrivateAssets>
+        <CopyLocal Condition="'$(Splits)' == '6'">$([System.String]::Copy('%(PaketReferencesFileLines.Identity)').Split(',')[5])</CopyLocal>
       </PaketReferencesFileLinesInfo>
       <PackageReference Include="%(PaketReferencesFileLinesInfo.PackageName)">
         <Version>%(PaketReferencesFileLinesInfo.PackageVersion)</Version>
         <PrivateAssets Condition=" ('%(PaketReferencesFileLinesInfo.AllPrivateAssets)' == 'true') Or ('$(PackAsTool)' == 'true') ">All</PrivateAssets>
-        <ExcludeAssets Condition="%(PaketReferencesFileLinesInfo.AllPrivateAssets) == 'exclude'">runtime</ExcludeAssets>
+        <ExcludeAssets Condition=" '%(PaketReferencesFileLinesInfo.Splits)' == '6' And %(PaketReferencesFileLinesInfo.CopyLocal) == 'false'">runtime</ExcludeAssets>
+        <ExcludeAssets Condition=" '%(PaketReferencesFileLinesInfo.Splits)' != '6' And %(PaketReferencesFileLinesInfo.AllPrivateAssets) == 'exclude'">runtime</ExcludeAssets>
         <Publish Condition=" '$(PackAsTool)' == 'true' ">true</Publish>
+        <AllowExplicitVersion>true</AllowExplicitVersion>
       </PackageReference>
     </ItemGroup>
 
@@ -181,19 +222,30 @@
   <Target Name="PaketDisableDirectPack" AfterTargets="_IntermediatePack" BeforeTargets="GenerateNuspec" Condition="('$(IsPackable)' == '' Or '$(IsPackable)' == 'true') And Exists('$(MSBuildProjectDirectory)/obj/$(MSBuildProjectFile).references')" >
     <PropertyGroup>
       <ContinuePackingAfterGeneratingNuspec>false</ContinuePackingAfterGeneratingNuspec>
+      <DetectedMSBuildVersion>$(MSBuildVersion)</DetectedMSBuildVersion>
+      <DetectedMSBuildVersion Condition="$(MSBuildVersion) == ''">15.8.0</DetectedMSBuildVersion>
     </PropertyGroup>
   </Target>
 
   <Target Name="PaketOverrideNuspec" AfterTargets="GenerateNuspec" Condition="('$(IsPackable)' == '' Or '$(IsPackable)' == 'true') And Exists('$(MSBuildProjectDirectory)/obj/$(MSBuildProjectFile).references')" >
+
     <ItemGroup>
       <_NuspecFilesNewLocation Include="$(BaseIntermediateOutputPath)$(Configuration)\*.nuspec"/>
+      <MSBuildMajorVersion Include="$(DetectedMSBuildVersion.Replace(`-`, `.`).Split(`.`)[0])" />
+      <MSBuildMinorVersion Include="$(DetectedMSBuildVersion.Replace(`-`, `.`).Split(`.`)[1])" />
     </ItemGroup>
 
     <PropertyGroup>
       <PaketProjectFile>$(MSBuildProjectDirectory)/$(MSBuildProjectFile)</PaketProjectFile>
       <ContinuePackingAfterGeneratingNuspec>true</ContinuePackingAfterGeneratingNuspec>
-      <UseNewPack>false</UseNewPack>
-      <UseNewPack Condition=" '$(NuGetToolVersion)' != '4.0.0' ">true</UseNewPack>
+      <UseMSBuild16_0_Pack>false</UseMSBuild16_0_Pack>
+      <UseMSBuild16_0_Pack Condition=" '@(MSBuildMajorVersion)' >= '16' ">true</UseMSBuild16_0_Pack>
+      <UseMSBuild15_9_Pack>false</UseMSBuild15_9_Pack>
+      <UseMSBuild15_9_Pack Condition=" '@(MSBuildMajorVersion)' == '15' AND '@(MSBuildMinorVersion)' > '8' ">true</UseMSBuild15_9_Pack>
+      <UseMSBuild15_8_Pack>false</UseMSBuild15_8_Pack>
+      <UseMSBuild15_8_Pack Condition=" '$(NuGetToolVersion)' != '4.0.0' AND (! $(UseMSBuild15_9_Pack)) AND (! $(UseMSBuild16_0_Pack)) ">true</UseMSBuild15_8_Pack>
+      <UseNuGet4_Pack>false</UseNuGet4_Pack>
+      <UseNuGet4_Pack Condition=" (! $(UseMSBuild15_8_Pack)) AND (! $(UseMSBuild15_9_Pack)) AND (! $(UseMSBuild16_0_Pack)) ">true</UseNuGet4_Pack>
       <AdjustedNuspecOutputPath>$(BaseIntermediateOutputPath)$(Configuration)</AdjustedNuspecOutputPath>
       <AdjustedNuspecOutputPath Condition="@(_NuspecFilesNewLocation) == ''">$(BaseIntermediateOutputPath)</AdjustedNuspecOutputPath>
     </PropertyGroup>
@@ -208,9 +260,99 @@
       <Output TaskParameter="AbsolutePaths" PropertyName="NuspecFileAbsolutePath" />
     </ConvertToAbsolutePath>
 
-
     <!-- Call Pack -->
-    <PackTask Condition="$(UseNewPack)"
+    <PackTask Condition="$(UseMSBuild16_0_Pack)"
+              PackItem="$(PackProjectInputFile)"
+              PackageFiles="@(_PackageFiles)"
+              PackageFilesToExclude="@(_PackageFilesToExclude)"
+              PackageVersion="$(PackageVersion)"
+              PackageId="$(PackageId)"
+              Title="$(Title)"
+              Authors="$(Authors)"
+              Description="$(Description)"
+              Copyright="$(Copyright)"
+              RequireLicenseAcceptance="$(PackageRequireLicenseAcceptance)"
+              LicenseUrl="$(PackageLicenseUrl)"
+              ProjectUrl="$(PackageProjectUrl)"
+              IconUrl="$(PackageIconUrl)"
+              ReleaseNotes="$(PackageReleaseNotes)"
+              Tags="$(PackageTags)"
+              DevelopmentDependency="$(DevelopmentDependency)"
+              BuildOutputInPackage="@(_BuildOutputInPackage)"
+              TargetPathsToSymbols="@(_TargetPathsToSymbols)"
+              SymbolPackageFormat="symbols.nupkg"
+              TargetFrameworks="@(_TargetFrameworks)"
+              AssemblyName="$(AssemblyName)"
+              PackageOutputPath="$(PackageOutputAbsolutePath)"
+              IncludeSymbols="$(IncludeSymbols)"
+              IncludeSource="$(IncludeSource)"
+              PackageTypes="$(PackageType)"
+              IsTool="$(IsTool)"
+              RepositoryUrl="$(RepositoryUrl)"
+              RepositoryType="$(RepositoryType)"
+              SourceFiles="@(_SourceFiles->Distinct())"
+              NoPackageAnalysis="$(NoPackageAnalysis)"
+              MinClientVersion="$(MinClientVersion)"
+              Serviceable="$(Serviceable)"
+              FrameworkAssemblyReferences="@(_FrameworkAssemblyReferences)"
+              ContinuePackingAfterGeneratingNuspec="$(ContinuePackingAfterGeneratingNuspec)"
+              NuspecOutputPath="$(AdjustedNuspecOutputPath)"
+              IncludeBuildOutput="$(IncludeBuildOutput)"
+              BuildOutputFolders="$(BuildOutputTargetFolder)"
+              ContentTargetFolders="$(ContentTargetFolders)"
+              RestoreOutputPath="$(RestoreOutputAbsolutePath)"
+              NuspecFile="$(NuspecFileAbsolutePath)"
+              NuspecBasePath="$(NuspecBasePath)"
+              NuspecProperties="$(NuspecProperties)"
+              PackageLicenseFile="$(PackageLicenseFile)"
+              PackageLicenseExpression="$(PackageLicenseExpression)"
+              PackageLicenseExpressionVersion="$(PackageLicenseExpressionVersion)" />
+
+    <PackTask Condition="$(UseMSBuild15_9_Pack)"
+              PackItem="$(PackProjectInputFile)"
+              PackageFiles="@(_PackageFiles)"
+              PackageFilesToExclude="@(_PackageFilesToExclude)"
+              PackageVersion="$(PackageVersion)"
+              PackageId="$(PackageId)"
+              Title="$(Title)"
+              Authors="$(Authors)"
+              Description="$(Description)"
+              Copyright="$(Copyright)"
+              RequireLicenseAcceptance="$(PackageRequireLicenseAcceptance)"
+              LicenseUrl="$(PackageLicenseUrl)"
+              ProjectUrl="$(PackageProjectUrl)"
+              IconUrl="$(PackageIconUrl)"
+              ReleaseNotes="$(PackageReleaseNotes)"
+              Tags="$(PackageTags)"
+              DevelopmentDependency="$(DevelopmentDependency)"
+              BuildOutputInPackage="@(_BuildOutputInPackage)"
+              TargetPathsToSymbols="@(_TargetPathsToSymbols)"
+              SymbolPackageFormat="symbols.nupkg"
+              TargetFrameworks="@(_TargetFrameworks)"
+              AssemblyName="$(AssemblyName)"
+              PackageOutputPath="$(PackageOutputAbsolutePath)"
+              IncludeSymbols="$(IncludeSymbols)"
+              IncludeSource="$(IncludeSource)"
+              PackageTypes="$(PackageType)"
+              IsTool="$(IsTool)"
+              RepositoryUrl="$(RepositoryUrl)"
+              RepositoryType="$(RepositoryType)"
+              SourceFiles="@(_SourceFiles->Distinct())"
+              NoPackageAnalysis="$(NoPackageAnalysis)"
+              MinClientVersion="$(MinClientVersion)"
+              Serviceable="$(Serviceable)"
+              FrameworkAssemblyReferences="@(_FrameworkAssemblyReferences)"
+              ContinuePackingAfterGeneratingNuspec="$(ContinuePackingAfterGeneratingNuspec)"
+              NuspecOutputPath="$(AdjustedNuspecOutputPath)"
+              IncludeBuildOutput="$(IncludeBuildOutput)"
+              BuildOutputFolder="$(BuildOutputTargetFolder)"
+              ContentTargetFolders="$(ContentTargetFolders)"
+              RestoreOutputPath="$(RestoreOutputAbsolutePath)"
+              NuspecFile="$(NuspecFileAbsolutePath)"
+              NuspecBasePath="$(NuspecBasePath)"
+              NuspecProperties="$(NuspecProperties)"/>
+
+    <PackTask Condition="$(UseMSBuild15_8_Pack)"
               PackItem="$(PackProjectInputFile)"
               PackageFiles="@(_PackageFiles)"
               PackageFilesToExclude="@(_PackageFilesToExclude)"
@@ -253,7 +395,7 @@
               NuspecBasePath="$(NuspecBasePath)"
               NuspecProperties="$(NuspecProperties)"/>
 
-    <PackTask Condition="! $(UseNewPack)"
+    <PackTask Condition="$(UseNuGet4_Pack)"
               PackItem="$(PackProjectInputFile)"
               PackageFiles="@(_PackageFiles)"
               PackageFilesToExclude="@(_PackageFilesToExclude)"
diff --git a/BioFSharp.sln b/BioFSharp.sln
index e70acbe2..2ee7bf5b 100644
--- a/BioFSharp.sln
+++ b/BioFSharp.sln
@@ -32,6 +32,7 @@ Project("{2150E333-8FDC-42A3-9474-1A3956D46DE8}") = "content", "content", "{8E6D
 		docsrc\content\BioDB.fsx = docsrc\content\BioDB.fsx
 		docsrc\content\BioID.fsx = docsrc\content\BioID.fsx
 		docsrc\content\BioItem.fsx = docsrc\content\BioItem.fsx
+		docsrc\content\BioTools-tmhmm.fsx = docsrc\content\BioTools-tmhmm.fsx
 		docsrc\content\BlastWrapper.fsx = docsrc\content\BlastWrapper.fsx
 		docsrc\content\Clustal.fsx = docsrc\content\Clustal.fsx
 		docsrc\content\ClustalOWrapper.fsx = docsrc\content\ClustalOWrapper.fsx
diff --git a/docsrc/content/BioTools-tmhmm.fsx b/docsrc/content/BioTools-tmhmm.fsx
new file mode 100644
index 00000000..031f9f32
--- /dev/null
+++ b/docsrc/content/BioTools-tmhmm.fsx
@@ -0,0 +1,78 @@
+(*** hide ***)
+// This block of code is omitted in the generated HTML documentation. Use 
+// it to define helpers that you do not want to show in the documentation.
+#r "netstandard"
+#r "../../packages/Newtonsoft.Json.10.0.3/lib/netstandard1.3/Newtonsoft.Json.dll"
+#r "../../packages/System.Buffers/lib/netstandard2.0/System.Buffers.dll"
+#r "../../packages/Docker.DotNet/lib/netstandard2.0/Docker.DotNet.dll"
+#r "../../packages/SharpZipLib/lib/netstandard2.0/ICSharpCode.SharpZipLib.dll"
+#r "../../packages/FSharpAux.IO/lib/netstandard2.0/FSharpAux.dll"
+#r "../../packages/FSharpAux.IO/lib/netstandard2.0/FSharpAux.IO.dll"
+#r @"../../lib/Formatting/FSharp.Plotly.dll"
+
+#I @"../../bin/BioFSharp/netstandard2.0/"
+#I @"../../bin/BioFSharp.IO/netstandard2.0/"
+#I @"../../bin/BioFSharp.BioTools/netstandard2.0/"
+#r "BioFSharp.dll"
+#r "BioFSharp.IO.dll"
+#r "BioFSharp.BioTools.dll"
+
+
+open System.IO
+open BioFSharp.BioTools
+
+
+let client = Docker.connect "npipe://./pipe/docker_engine"
+
+
+
+//let tmhmm = Docker.ImageName "tmhmm"
+
+//let bcContextUbuntu =
+//    BioContainer.initBcContextWithMountAsync client ubuntu "C:/tmp" 
+//    |> Async.RunSynchronously
+
+
+
+//BioContainer.disposeAsync bcContextUbuntu
+//|> Async.Start
+
+
+let bcContext =
+    BioContainer.initBcContextLocalDefaultAsync Tmhmm.ImageTmhmm
+    |> Async.RunSynchronously
+
+
+let stream = new FileStream("C:/tmp/seq.fasta",FileMode.Open)
+
+let res = Tmhmm.run bcContext stream
+
+
+BioContainer.disposeAsync bcContext
+|> Async.Start
+
+
+
+res |> Seq.head |> fun tp -> tp.Topology
+
+
+
+
+
+//let bcContext =
+//    BioContainer.initBcContextLocalDefaultAsync TargetP.ImageTagetP
+//    |> Async.RunSynchronously
+
+
+//let stream = new FileStream("C:/tmp/twelve.fsa",FileMode.Open)
+
+//let res = TargetP.run bcContext (TargetP.NonPlant) stream
+
+
+
+//BioContainer.disposeAsync bcContext
+//|> Async.Start
+
+
+
+//res |> Seq.head |> fun tp -> tp.Mtp
\ No newline at end of file
diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
index a6e005dc..118608a9 100644
--- a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
@@ -25,6 +25,7 @@
     <Compile Include="Hera.fs" />
     <Compile Include="HMMER.fs" />
     <Compile Include="TargetP.fs" />
+    <Compile Include="Tmhmm.fs" />
     <None Include="BioFSharp.BioTools.fsx" />
   </ItemGroup>
   <ItemGroup>
diff --git a/src/BioFSharp.BioTools/Tmhmm.fs b/src/BioFSharp.BioTools/Tmhmm.fs
new file mode 100644
index 00000000..822d88ff
--- /dev/null
+++ b/src/BioFSharp.BioTools/Tmhmm.fs
@@ -0,0 +1,98 @@
+namespace BioFSharp.BioTools
+
+open System
+open System.IO
+open System.Threading
+
+
+/// TMHMM 2.0c predicts transmembrane helices in proteins
+module Tmhmm =
+ 
+    open FSharpAux
+    open FSharpAux.IO
+    open FSharpAux.IO.SchemaReader.Attribute
+ 
+    let ImageTmhmm = Docker.DockerId.ImageId "tmhmm"
+
+
+    //type TmhmmParams =
+    //    | Short
+    //    | Verbose
+    
+    //    static member makeCmd = function
+    //        | Short   -> ["-short"]
+    //        | Verbose -> []
+
+    //    static member make = function
+    //        | Short   -> "-short"
+    //        | Verbose -> ""
+
+
+    
+    type ConverterSplitString() = 
+        inherit ConverterAttribute()
+        override this.convertToObj = 
+            (fun (str : string) -> 
+                String.split '=' str
+                |> Array.tryItem 1
+                |> Option.defaultValue "" 
+                |> box) |> SchemaReader.Converter.Single
+                
+    type ConverterSplitInt() = 
+        inherit ConverterAttribute()
+        override this.convertToObj = 
+            (fun (str : string) -> 
+                String.split '=' str
+                |> Array.tryItem 1
+                |> Option.defaultValue "0"
+                |> FSharpAux.String.tryParseIntDefault 0 
+                |> box) |> SchemaReader.Converter.Single
+
+    type ConverterSplitFloat() = 
+        inherit ConverterAttribute()
+        override this.convertToObj = 
+            (fun (str : string) -> 
+                String.split '=' str
+                |> Array.tryItem 1
+                |> Option.defaultValue "nan"
+                |> FSharpAux.String.tryParseFloatDefault nan 
+                |> box) |> SchemaReader.Converter.Single
+
+    // 5H2A_CRIGR      len=471 ExpAA=159.47    First60=0.02    PredHel=7       Topology=o77-99i112-134o149-171i192-214o234-256i325-347o357-379i
+    type TmhmmItem = 
+        { 
+            [<FieldAttribute(0)>]                           Name     : string
+            [<FieldAttribute(1)>][<ConverterSplitInt()>]    Len      : int
+            [<FieldAttribute(2)>][<ConverterSplitFloat()>]  ExpAA    : float
+            [<FieldAttribute(3)>][<ConverterSplitFloat()>]  First60  : float
+            [<FieldAttribute(4)>][<ConverterSplitInt()>]    PredHel  : int
+            [<FieldAttribute(5)>][<ConverterSplitString()>] Topology : string
+            
+        }
+
+
+    let runAsync bcContext (fsaStream:Stream) = 
+        let tp = "tmhmm"::["-short"]
+        let tmpFile = sprintf "/data/%A.fsa" (System.Guid.NewGuid())
+        async {
+            do!
+                BioContainer.putStreamAsync bcContext fsaStream tmpFile
+            let! result =
+                BioContainer.execReturnAsync bcContext (tp@[tmpFile])
+            //do!
+            //    BioContainer.disposeAsync bcContext
+ 
+            // CsV Reader
+            let skipLines             = 0
+            let skipLinesBeforeHeader = 0
+            let schemaMode = SchemaReader.Csv.Fill
+            let csvReader = SchemaReader.Csv.CsvReader<TmhmmItem>(SchemaMode=schemaMode)
+            
+            return csvReader.ReadFromString(result,'\t',false,skipLines, skipLinesBeforeHeader)
+ 
+        }
+        
+        
+    let run bcContext (fsaStream:Stream) = 
+        runAsync bcContext fsaStream
+        |> Async.RunSynchronously

From 209c3497e3cdb1db56a0675e0f2a76634a6dbe7a Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Timo=20M=C3=BChlhaus?= <muehlhaus@bio.uni-kl.de>
Date: Thu, 11 Apr 2019 14:02:27 +0200
Subject: [PATCH 56/74] Add GravyScore

---
 src/BioFSharp/AminoProperties.fs                | 6 ++++++
 src/BioFSharp/Resources/AminoAcidProperties.txt | 2 ++
 2 files changed, 8 insertions(+)

diff --git a/src/BioFSharp/AminoProperties.fs b/src/BioFSharp/AminoProperties.fs
index f6c25250..e09fa9a3 100644
--- a/src/BioFSharp/AminoProperties.fs
+++ b/src/BioFSharp/AminoProperties.fs
@@ -10,6 +10,8 @@ module AminoProperties =
 
     ///Union case of amino acid properties, referencing the according included information in this library. Use "initGetAminoProperty" function to obtain a simple mapping function
     type AminoProperty =
+        // Gravy score (Grand Average of Hydropathy)
+        | GravyScore 
         /// Hydrophobicity index (Argos et al., 1982)
         | HydrophobicityIndex
         /// Hydrophobicity index (Fasman, 1989)
@@ -78,6 +80,8 @@ module AminoProperties =
         | CompositionIntracellular
         /// Composition of amino acids in extracellular proteins (percent) (Cedano et al., 1997)
         | CompositionExtracellular
+        // Weights for coil at the window position of -3 (Qian-Sejnowski, 1988) 
+        | WeightsCoilMinus3
         /// Weights for alpha-helix at the window position of -3 (Qian-Sejnowski, 1988)
         | WeightsHelixMinus3
         /// Helix formation parameters (delta delta G) (O'Neil-DeGrado, 1990)
@@ -89,6 +93,7 @@ module AminoProperties =
 
 
         static member toString = function
+            | GravyScore -> "Gravy score (Grand Average of Hydropathy)"
             | HydrophobicityIndex       -> "Hydrophobicity index (Argos et al., 1982)"
             | HydrophobicityFasman      -> "Hydrophobicity index (Fasman, 1989)"
             | HydrophobicityIndex2      -> "Hydrophobicity index (Wolfenden et al., 1979)"
@@ -123,6 +128,7 @@ module AminoProperties =
             | AverageNumberSurroundingResidues   -> "Average number of surrounding residues (Ponnuswamy et al., 1980)"
             | CompositionIntracellular  -> "Interior composition of amino acids in intracellular proteins of mesophiles (percent) (Fukuchi-Nishikawa, 2001)"
             | CompositionExtracellular  -> "Composition of amino acids in extracellular proteins (percent) (Cedano et al., 1997)"
+            | WeightsCoilMinus3        -> "Weights for coil at the window position of -3 (Qian-Sejnowski, 1988)"
             | WeightsHelixMinus3        -> "Weights for alpha-helix at the window position of -3 (Qian-Sejnowski, 1988)"
             | HelixFormationParameters  -> "Helix formation parameters (delta delta G) (O'Neil-DeGrado, 1990)"
             | FreeEnergyHelicalRegion   -> "Free energy in alpha-helical region (Munoz-Serrano, 1994)"
diff --git a/src/BioFSharp/Resources/AminoAcidProperties.txt b/src/BioFSharp/Resources/AminoAcidProperties.txt
index dc820951..d60863bd 100644
--- a/src/BioFSharp/Resources/AminoAcidProperties.txt
+++ b/src/BioFSharp/Resources/AminoAcidProperties.txt
@@ -1,3 +1,5 @@
+Gravy score (Grand Average of Hydropathy)
+A:1.8 R:-4.5 N:-3.5 D:-3.5 C:2.5 Q:-3.5 E:-3.5 G:-0.4 H:-3.2 I:4.5 L:3.8 K:-3.9 M:1.9 F:2.8 P:-1.6 S:-0.8 T:-0.7 W:-0.9 Y:-1.3 V:4.2
 Hydrophobicity index (Argos et al., 1982)
 A:0.61 R:0.6 N:0.06 D:0.46 C:1.07 Q:0 E:0.47 G:0.07 H:0.61 I:2.22 L:1.53 K:1.15 M:1.18 F:2.02 P:1.95 S:0.05 T:0.05 W:2.65 Y:1.88 V:1.32
 Hydrophobicity index (Fasman, 1989)

From d0f059ab899c715a37b7f50318292c8a81f18dd9 Mon Sep 17 00:00:00 2001
From: Benedikt Venn <venn@rhrk.uni-kl.de>
Date: Fri, 26 Apr 2019 16:27:02 +0200
Subject: [PATCH 57/74] closes #47

---
 src/BioFSharp.IO/GFF3.fs | 10 ++++++++--
 1 file changed, 8 insertions(+), 2 deletions(-)

diff --git a/src/BioFSharp.IO/GFF3.fs b/src/BioFSharp.IO/GFF3.fs
index 0ac72309..fa621d2a 100644
--- a/src/BioFSharp.IO/GFF3.fs
+++ b/src/BioFSharp.IO/GFF3.fs
@@ -324,12 +324,18 @@ module GFF3 =
                 }
         toString
 
-    ///writes GFF lines to file. Hint: Use id as converter if no FASTA sequence is included.
-    let write (input : seq<GFFLine<#seq<'a>>>) converter path=
+    ///writesOrAppends GFF lines to file. Hint: Use id as converter if no FASTA sequence is included.
+    let writeOrAppend (input : seq<GFFLine<#seq<'a>>>) converter path =
         toString input converter path
         |> Seq.writeOrAppend path
         printfn "Writing is finished! Path: %s" path
 
+    ///writes GFF lines to file. Hint: Use id as converter if no FASTA sequence is included.
+    let write (input : seq<GFFLine<#seq<'a>>>) converter path =
+        toString input converter path
+        |> Seq.write path
+        printfn "Writing is finished! Path: %s" path
+
     ///if a FastA sequence is included this function searches the features corresponding sequence
     let getSequence (gFFFile : seq<GFFLine<#seq<'a>>>) (cDSfeature:GFFEntry)= 
     

From 0122fc6b6ac02824bddb6c2abde09868b4d8511b Mon Sep 17 00:00:00 2001
From: Benedikt Venn <venn@rhrk.uni-kl.de>
Date: Mon, 29 Apr 2019 16:49:22 +0200
Subject: [PATCH 58/74] update GFF3 parameter order

---
 docsrc/content/GFF3.fsx  | 2 +-
 src/BioFSharp.IO/GFF3.fs | 8 ++++----
 2 files changed, 5 insertions(+), 5 deletions(-)

diff --git a/docsrc/content/GFF3.fsx b/docsrc/content/GFF3.fsx
index 89ee7cfa..26c5ccec 100644
--- a/docsrc/content/GFF3.fsx
+++ b/docsrc/content/GFF3.fsx
@@ -101,7 +101,7 @@ _Note: The order of key value pairs in field 9 (attributes) may be changed._
 
 ///Takes a seq<GFF<'a>>, a FASTA converter and a destination filepath and writes it into a .gff. Hint: Use converter = id if no FastA sequence is included.
 (*** do-not-eval ***)
-let gffExampleWrite = GFF3.write features BioItem.symbol (__SOURCE_DIRECTORY__ + "/data/gffExampleWrite.gff")
+let gffExampleWrite = GFF3.write BioItem.symbol (__SOURCE_DIRECTORY__ + "/data/gffExampleWrite.gff") features
 
 (**
 ##Example: Sequence of CDS
diff --git a/src/BioFSharp.IO/GFF3.fs b/src/BioFSharp.IO/GFF3.fs
index fa621d2a..f5db1ed7 100644
--- a/src/BioFSharp.IO/GFF3.fs
+++ b/src/BioFSharp.IO/GFF3.fs
@@ -310,7 +310,7 @@ module GFF3 =
         else sprintf "%s\t%s\t%s\t%s\t%s\t%s\t%s\t%s\t%s\t%s" g.Seqid g.Source g.Feature (toStringInt g.StartPos) (toStringInt g.EndPos) (toStringFloat g.Score) (toStringChar g.Strand) (toStringInt g.Phase) (toStringMap g.Attributes) (toStringSup g.Supplement)
 
     ///converts GFF lines to string sequence. Hint: Use id as converter if no FASTA sequence is included.
-    let toString (input : seq<GFFLine<#seq<'a>>>) converter path=
+    let toString converter (input : seq<GFFLine<#seq<'a>>>) =
         let en = input.GetEnumerator()
         let toString =
             seq {   
@@ -326,13 +326,13 @@ module GFF3 =
 
     ///writesOrAppends GFF lines to file. Hint: Use id as converter if no FASTA sequence is included.
     let writeOrAppend (input : seq<GFFLine<#seq<'a>>>) converter path =
-        toString input converter path
+        toString converter input
         |> Seq.writeOrAppend path
         printfn "Writing is finished! Path: %s" path
 
     ///writes GFF lines to file. Hint: Use id as converter if no FASTA sequence is included.
-    let write (input : seq<GFFLine<#seq<'a>>>) converter path =
-        toString input converter path
+    let write converter path (input : seq<GFFLine<#seq<'a>>>) =
+        toString converter input
         |> Seq.write path
         printfn "Writing is finished! Path: %s" path
 

From f2a16aaa2456b0c431f6d50d0f78a12834671e97 Mon Sep 17 00:00:00 2001
From: Lukas Weil <hl.weil@t-online.de>
Date: Mon, 29 Apr 2019 18:06:34 +0200
Subject: [PATCH 59/74] add UniProt style FastA Header parser

---
 .paket/Paket.Restore.targets |  29 ++---
 src/BioFSharp/BioID.fs       | 226 ++++++++++++++++++++++++-----------
 2 files changed, 173 insertions(+), 82 deletions(-)

diff --git a/.paket/Paket.Restore.targets b/.paket/Paket.Restore.targets
index e33a731f..0df24f94 100644
--- a/.paket/Paket.Restore.targets
+++ b/.paket/Paket.Restore.targets
@@ -65,6 +65,8 @@
 
     <!-- Disable Paket restore under NCrunch build -->
     <PaketRestoreDisabled Condition="'$(NCrunch)' == '1'">True</PaketRestoreDisabled>
+
+    <PaketIntermediateOutputPath Condition=" '$(PaketIntermediateOutputPath)' == '' ">$(BaseIntermediateOutputPath.TrimEnd('\').TrimEnd('\/'))</PaketIntermediateOutputPath>
   </PropertyGroup>
 
   <Target Name="PaketBootstrapping" Condition="Exists('$(PaketToolsPath)paket.bootstrapper.proj')">
@@ -115,18 +117,18 @@
 
     <!-- Do a global restore if required -->
     <Exec Command='$(PaketBootStrapperCommand)' Condition=" '$(PaketBootstrapperStyle)' == 'classic' AND Exists('$(PaketBootStrapperExePath)') AND !(Exists('$(PaketExePath)'))" ContinueOnError="false" />
-    <Exec Command='$(PaketCommand) restore' Condition=" '$(PaketRestoreRequired)' == 'true' " ContinueOnError="false" />
-
+    <Exec Command='$(PaketCommand) restore' Condition=" '$(PaketRestoreRequired)' == 'true' AND '$(PaketDisableGlobalRestore)' != 'true' " ContinueOnError="false" />
+    
     <!-- Step 2 Detect project specific changes -->
     <ItemGroup>
       <MyTargetFrameworks Condition="'$(TargetFramework)' != '' " Include="$(TargetFramework)"></MyTargetFrameworks>
       <!-- Don't include all frameworks when msbuild explicitly asks for a single one -->
       <MyTargetFrameworks Condition="'$(TargetFrameworks)' != '' AND '$(TargetFramework)' == '' " Include="$(TargetFrameworks)"></MyTargetFrameworks>
-      <PaketResolvedFilePaths Include="@(MyTargetFrameworks -> '$(MSBuildProjectDirectory)\obj\$(MSBuildProjectFile).%(Identity).paket.resolved')"></PaketResolvedFilePaths>
+      <PaketResolvedFilePaths Include="@(MyTargetFrameworks -> '$(PaketIntermediateOutputPath)\$(MSBuildProjectFile).%(Identity).paket.resolved')"></PaketResolvedFilePaths>
     </ItemGroup>
     <Message Importance="low" Text="MyTargetFrameworks=@(MyTargetFrameworks) PaketResolvedFilePaths=@(PaketResolvedFilePaths)" />
     <PropertyGroup>
-      <PaketReferencesCachedFilePath>$(MSBuildProjectDirectory)\obj\$(MSBuildProjectFile).paket.references.cached</PaketReferencesCachedFilePath>
+      <PaketReferencesCachedFilePath>$(PaketIntermediateOutputPath)\$(MSBuildProjectFile).paket.references.cached</PaketReferencesCachedFilePath>
       <!-- MyProject.fsproj.paket.references has the highest precedence -->
       <PaketOriginalReferencesFilePath>$(MSBuildProjectFullPath).paket.references</PaketOriginalReferencesFilePath>
       <!-- MyProject.paket.references -->
@@ -161,8 +163,8 @@
 
     <!-- Step 3 Restore project specific stuff if required -->
     <Message Condition=" '$(PaketRestoreRequired)' == 'true' " Importance="low" Text="Detected a change ('$(PaketRestoreRequiredReason)') in the project file '$(MSBuildProjectFullPath)', calling paket restore" />
-    <Exec Command='$(PaketCommand) restore --project "$(MSBuildProjectFullPath)" --target-framework "$(TargetFrameworks)"' Condition=" '$(PaketRestoreRequired)' == 'true' AND '$(TargetFramework)' == '' " ContinueOnError="false" />
-    <Exec Command='$(PaketCommand) restore --project "$(MSBuildProjectFullPath)" --target-framework "$(TargetFramework)"' Condition=" '$(PaketRestoreRequired)' == 'true' AND '$(TargetFramework)' != '' " ContinueOnError="false" />
+    <Exec Command='$(PaketCommand) restore --project "$(MSBuildProjectFullPath)" --output-path "$(PaketIntermediateOutputPath)" --target-framework "$(TargetFrameworks)"' Condition=" '$(PaketRestoreRequired)' == 'true' AND '$(TargetFramework)' == '' " ContinueOnError="false" />
+    <Exec Command='$(PaketCommand) restore --project "$(MSBuildProjectFullPath)" --output-path "$(PaketIntermediateOutputPath)" --target-framework "$(TargetFramework)"' Condition=" '$(PaketRestoreRequired)' == 'true' AND '$(TargetFramework)' != '' " ContinueOnError="false" />
 
     <!-- This shouldn't actually happen, but just to be sure. -->
     <PropertyGroup>
@@ -195,7 +197,7 @@
     </ItemGroup>
 
     <PropertyGroup>
-      <PaketCliToolFilePath>$(MSBuildProjectDirectory)/obj/$(MSBuildProjectFile).paket.clitools</PaketCliToolFilePath>
+      <PaketCliToolFilePath>$(PaketIntermediateOutputPath)/$(MSBuildProjectFile).paket.clitools</PaketCliToolFilePath>
     </PropertyGroup>
 
     <ReadLinesFromFile File="$(PaketCliToolFilePath)" >
@@ -214,12 +216,12 @@
 
     <!-- Disabled for now until we know what to do with runtime deps - https://github.com/fsprojects/Paket/issues/2964
     <PropertyGroup>
-      <RestoreConfigFile>$(MSBuildProjectDirectory)/obj/$(MSBuildProjectFile).NuGet.Config</RestoreConfigFile>
+      <RestoreConfigFile>$(PaketIntermediateOutputPath)/$(MSBuildProjectFile).NuGet.Config</RestoreConfigFile>
     </PropertyGroup> -->
 
   </Target>
 
-  <Target Name="PaketDisableDirectPack" AfterTargets="_IntermediatePack" BeforeTargets="GenerateNuspec" Condition="('$(IsPackable)' == '' Or '$(IsPackable)' == 'true') And Exists('$(MSBuildProjectDirectory)/obj/$(MSBuildProjectFile).references')" >
+  <Target Name="PaketDisableDirectPack" AfterTargets="_IntermediatePack" BeforeTargets="GenerateNuspec" Condition="('$(IsPackable)' == '' Or '$(IsPackable)' == 'true') And Exists('$(PaketIntermediateOutputPath)/$(MSBuildProjectFile).references')" >
     <PropertyGroup>
       <ContinuePackingAfterGeneratingNuspec>false</ContinuePackingAfterGeneratingNuspec>
       <DetectedMSBuildVersion>$(MSBuildVersion)</DetectedMSBuildVersion>
@@ -227,10 +229,9 @@
     </PropertyGroup>
   </Target>
 
-  <Target Name="PaketOverrideNuspec" AfterTargets="GenerateNuspec" Condition="('$(IsPackable)' == '' Or '$(IsPackable)' == 'true') And Exists('$(MSBuildProjectDirectory)/obj/$(MSBuildProjectFile).references')" >
-
+  <Target Name="PaketOverrideNuspec" AfterTargets="GenerateNuspec" Condition="('$(IsPackable)' == '' Or '$(IsPackable)' == 'true') And Exists('$(PaketIntermediateOutputPath)/$(MSBuildProjectFile).references')" >
     <ItemGroup>
-      <_NuspecFilesNewLocation Include="$(BaseIntermediateOutputPath)$(Configuration)\*.nuspec"/>
+      <_NuspecFilesNewLocation Include="$(PaketIntermediateOutputPath)\$(Configuration)\*.nuspec"/>
       <MSBuildMajorVersion Include="$(DetectedMSBuildVersion.Replace(`-`, `.`).Split(`.`)[0])" />
       <MSBuildMinorVersion Include="$(DetectedMSBuildVersion.Replace(`-`, `.`).Split(`.`)[1])" />
     </ItemGroup>
@@ -246,8 +247,8 @@
       <UseMSBuild15_8_Pack Condition=" '$(NuGetToolVersion)' != '4.0.0' AND (! $(UseMSBuild15_9_Pack)) AND (! $(UseMSBuild16_0_Pack)) ">true</UseMSBuild15_8_Pack>
       <UseNuGet4_Pack>false</UseNuGet4_Pack>
       <UseNuGet4_Pack Condition=" (! $(UseMSBuild15_8_Pack)) AND (! $(UseMSBuild15_9_Pack)) AND (! $(UseMSBuild16_0_Pack)) ">true</UseNuGet4_Pack>
-      <AdjustedNuspecOutputPath>$(BaseIntermediateOutputPath)$(Configuration)</AdjustedNuspecOutputPath>
-      <AdjustedNuspecOutputPath Condition="@(_NuspecFilesNewLocation) == ''">$(BaseIntermediateOutputPath)</AdjustedNuspecOutputPath>
+      <AdjustedNuspecOutputPath>$(PaketIntermediateOutputPath)\$(Configuration)</AdjustedNuspecOutputPath>
+      <AdjustedNuspecOutputPath Condition="@(_NuspecFilesNewLocation) == ''">$(PaketIntermediateOutputPath)</AdjustedNuspecOutputPath>
     </PropertyGroup>
 
     <ItemGroup>
diff --git a/src/BioFSharp/BioID.fs b/src/BioFSharp/BioID.fs
index 274bcf83..8b1e0d88 100644
--- a/src/BioFSharp/BioID.fs
+++ b/src/BioFSharp/BioID.fs
@@ -125,81 +125,171 @@ module BioID =
 //    let parseMgiId  = Regex.tryEitherParse MgiId "MGI:[0-9]*"
 
 
-//    module FastA =
-                
+    module FastA =
+
+        open System.Text.RegularExpressions
+        
 //        open FSharp.Care.Regex
 //        open FSharp.Care.Monads
 //        open FSharp.Care.Collections
 
-//        type FastaHeader<'IdType> = {
-//            ID          : 'IdType
-//            Description : string
-//            Info     : Map<string,string>    
-//            }
+        type FastaHeader<'IdType> = {
+            ID          : 'IdType
+            Description : string
+            Info     : Map<string,string>    
+            }
 
-//        let createFastaHeader id description info =
-//            {ID=id;Description=description;Info=info}
+        let createFastaHeader id description info =
+            {ID=id;Description=description;Info=info}
     
 
-//        /// Returns DisplayId of FastA header. None if none present.
-//        let displayIdOf (header:FastaHeader<_>) =
-//            header.Info.TryFindDefault "None" "DID"
-//        /// Returns Aliases of FastA header. None if none present.
-//        let aliasesOf (header:FastaHeader<_>) =
-//            header.Info.TryFindDefault "None" "ALS"
-//        /// Returns DataBaseVersion of FastA header. None if none present.
-//        let dataBaseVersionOf (header:FastaHeader<_>) =
-//            header.Info.TryFindDefault "None" "DBV"
-//        /// Returns Type of UniqueIdentifier of FastA header. None if none present.
-//        let touOf (header:FastaHeader<_>) =
-//            header.Info.TryFindDefault "None" "TOU"
-//        /// Returns SequenceVersion of FastA header. None if none present.
-//        let sequenceVersionOf (header:FastaHeader<_>) =
-//            header.Info.TryFindDefault "None" "SV"
-//        /// Returns OrganismName of FastA header. None if none present.
-//        let organismNameOf (header:FastaHeader<_>) =
-//            header.Info.TryFindDefault "None" "OS"
-//        /// Returns ProteinExistence of FastA header. None if none present.
-//        let proteinExistenceOf (header:FastaHeader<_>) =
-//            header.Info.TryFindDefault "None" "PE"
-//        /// Returns GeneName of FastA header. None if none present.
-//        let geneNameOf (header:FastaHeader<_>) =
-//            header.Info.TryFindDefault "None" "GN"
-//        /// Returns ProteinName of FastA header. None if none present.
-//        let proteinNameOf (header:FastaHeader<_>) =
-//            header.Info.TryFindDefault "None" "PN"
-
-
-
-//        /// Sets DisplayId in FastA header.
-//        let setDisplayId displayId (header:FastaHeader<_>) =
-//            {header with Info=header.Info.Add("DID",displayId)}
-//        /// Sets Aliases in FastA header.
-//        let setAliases alias (header:FastaHeader<_>) =
-//            {header with Info=header.Info.Add("ALS",alias)}
-//        /// Sets DataBaseVersion in FastA header.
-//        let setDataBaseVersion dbv (header:FastaHeader<_>) =
-//            {header with Info=header.Info.Add("DBV",dbv)}
-//        /// Sets Type of UniqueIdentifier in FastA header.
-//        let setIdType idType (header:FastaHeader<_>) =
-//            {header with Info=header.Info.Add("TOU",idType)}
-//        /// Sets SequenceVersion in FastA header.
-//        let setSequenceVersion sv (header:FastaHeader<_>) =
-//            {header with Info=header.Info.Add("SV",sv)}
-//        /// Sets OrganismName in FastA header.
-//        let setOrganismName os (header:FastaHeader<_>) =
-//            {header with Info=header.Info.Add("OS",os)}
-//        /// Sets ProteinExistence in FastA header.
-//        let setProteinExistence pe (header:FastaHeader<_>) =
-//            {header with Info=header.Info.Add("PE",pe)}
-//        /// Sets GeneName in FastA header.
-//        let setGeneName gn (header:FastaHeader<_>) =
-//            {header with Info=header.Info.Add("GN",gn)}    
-//        /// Sets ProteinName in FastA header.
-//        let setProteinName pn (header:FastaHeader<_>) =
-//            {header with Info=header.Info.Add("PN",pn)}
-
-
+        /// Returns DisplayId of FastA header. None if none present.
+        let displayIdOf (header:FastaHeader<_>) =
+            header.Info.TryFindDefault "None" "DID"
+        /// Returns Aliases of FastA header. None if none present.
+        let aliasesOf (header:FastaHeader<_>) =
+            header.Info.TryFindDefault "None" "ALS"
+        /// Returns DataBaseVersion of FastA header. None if none present.
+        let dataBaseVersionOf (header:FastaHeader<_>) =
+            header.Info.TryFindDefault "None" "DBV"
+        /// Returns Type of UniqueIdentifier of FastA header. None if none present.
+        let touOf (header:FastaHeader<_>) =
+            header.Info.TryFindDefault "None" "TOU"
+        /// Returns SequenceVersion of FastA header. None if none present.
+        let sequenceVersionOf (header:FastaHeader<_>) =
+            header.Info.TryFindDefault "None" "SV"
+        /// Returns OrganismName of FastA header. None if none present.
+        let organismNameOf (header:FastaHeader<_>) =
+            header.Info.TryFindDefault "None" "OS"
+        /// Returns ProteinExistence of FastA header. None if none present.
+        let proteinExistenceOf (header:FastaHeader<_>) =
+            header.Info.TryFindDefault "None" "PE"
+        /// Returns GeneName of FastA header. None if none present.
+        let geneNameOf (header:FastaHeader<_>) =
+            header.Info.TryFindDefault "None" "GN"
+        /// Returns ProteinName of FastA header. None if none present.
+        let proteinNameOf (header:FastaHeader<_>) =
+            header.Info.TryFindDefault "None" "PN"
+
+
+
+        /// Sets DisplayId in FastA header.
+        let setDisplayId displayId (header:FastaHeader<_>) =
+            {header with Info=header.Info.Add("DID",displayId)}
+        /// Sets Aliases in FastA header.
+        let setAliases alias (header:FastaHeader<_>) =
+            {header with Info=header.Info.Add("ALS",alias)}
+        /// Sets DataBaseVersion in FastA header.
+        let setDataBaseVersion dbv (header:FastaHeader<_>) =
+            {header with Info=header.Info.Add("DBV",dbv)}
+        /// Sets Type of UniqueIdentifier in FastA header.
+        let setIdType idType (header:FastaHeader<_>) =
+            {header with Info=header.Info.Add("TOU",idType)}
+        /// Sets SequenceVersion in FastA header.
+        let setSequenceVersion sv (header:FastaHeader<_>) =
+            {header with Info=header.Info.Add("SV",sv)}
+        /// Sets OrganismName in FastA header.
+        let setOrganismName os (header:FastaHeader<_>) =
+            {header with Info=header.Info.Add("OS",os)}
+        /// Sets ProteinExistence in FastA header.
+        let setProteinExistence pe (header:FastaHeader<_>) =
+            {header with Info=header.Info.Add("PE",pe)}
+        /// Sets GeneName in FastA header.
+        let setGeneName gn (header:FastaHeader<_>) =
+            {header with Info=header.Info.Add("GN",gn)}    
+        /// Sets ProteinName in FastA header.
+        let setProteinName pn (header:FastaHeader<_>) =
+            {header with Info=header.Info.Add("PN",pn)}
+
+
+        /// DisplayId (DID=)
+        let private displayIdRegex              = new Regex(@"(?<=DID=)[^=]*(?= \S*=|$)", options = RegexOptions.Compiled)
+        /// Aliases (ALS=)
+        let private AliasesRegex                = new Regex(@"(?<=ALS=)[^=]*(?= \S*=|$)", options = RegexOptions.Compiled)
+        /// DataBaseVersion (DBV=)
+        let private DataBaseVersionRegex        = new Regex(@"(?<=DBV=)[^=]*(?= \S*=|$)", options = RegexOptions.Compiled)
+        /// Type of UniqueIdentifier (TOU=)
+        let private TypeOfUniqueIdentifierRegex = new Regex(@"(?<=TOU=)[^=]*(?= \S*=|$)", options = RegexOptions.Compiled)
+        /// SequenceVersion (SV=)
+        let private SequenceVersionRegex        = new Regex(@"(?<=SV=)[^=]*(?= \S*=|$)", options = RegexOptions.Compiled) 
+        /// OrganismName (OS=)
+        let private OrganismNameRegex           = new Regex(@"(?<=OS=)[^=]*(?= \S*=|$)", options = RegexOptions.Compiled) 
+        /// OrganismIdentifier (OX=)
+        let private OrganismIdentifierRegex     = new Regex(@"(?<=OX=)[^=]*(?= \S*=|$)", options = RegexOptions.Compiled) 
+        /// ProteinExistence (PE=)
+        let private ProteinExistenceRegex       = new Regex(@"(?<=PE=)[^=]*(?= \S*=|$)", options = RegexOptions.Compiled) 
+        /// GeneName (GN=)
+        let private GeneNameRegex               = new Regex(@"(?<=GN=)[^=]*(?= \S*=|$)", options = RegexOptions.Compiled) 
+        ///  ProteinName (PN=)
+        let private ProteinNameRegex            = new Regex(@"(?<=PN=)[^=]*(?= \S*=|$)", options = RegexOptions.Compiled)    
+
+        /// Parse Description without attributes
+        let private descriptionRegex =  new Regex(@"(?<=|)[^=|]*(?= \S*=|$)", options = RegexOptions.Compiled)
+
+
+        /// Returns FastAHeader Object from UniProt style FastAHeader string
+        ///
+        /// For Reference see: https://www.uniprot.org/help/fasta-headers
+        let fromString (str:string) =    
+            let rec loop (input:(string*(string-> string option)) list) acc (s:string) =
+                match input with
+                | h::t ->   let key,parser = h 
+                            match parser s with
+                            | Some r -> loop t ((key,r)::acc) s
+                            | None -> loop t acc s
+                | [] -> (acc)
+
+            let matchToResultOption (m : Match) = if m.Success then Some m.Value else None
+
+            /// Parse DisplayId (DID=) from string
+            let parseDisplayId str =                displayIdRegex.Match(str) |> matchToResultOption
+            /// Parse Aliases (ALS=)
+            let parseAliases str =                  AliasesRegex.Match(str) |> matchToResultOption
+            /// Parse DataBaseVersion (DBV=)
+            let parseDataBaseVersion str =          DataBaseVersionRegex.Match(str) |> matchToResultOption
+            /// Parse Type of UniqueIdentifier (TOU=)
+            let parseTypeOfUniqueIdentifier str =   TypeOfUniqueIdentifierRegex.Match(str) |> matchToResultOption
+            /// Parse SequenceVersion (SV=)
+            let parseSequenceVersion str =          SequenceVersionRegex.Match(str) |> matchToResultOption
+            /// Parse OrganismName (OS=)
+            let parseOrganismName str =             OrganismNameRegex.Match(str) |> matchToResultOption
+            /// Parse OrganismIdentifier (OX=)
+            let parseOrganismIdentifier str =       OrganismIdentifierRegex.Match(str) |> matchToResultOption
+            /// Parse ProteinExistence (PE=)
+            let parseProteinExistence str =         ProteinExistenceRegex.Match(str) |> matchToResultOption
+            /// Parse GeneName (GN=)
+            let parseGeneName str =                 GeneNameRegex.Match(str) |> matchToResultOption
+            /// Parse ProteinName (PN=)
+            let parseProteinName str =              ProteinNameRegex.Match(str) |> matchToResultOption     
+
+            /// Parse Description without attributes
+            let parseDescription str = descriptionRegex.Match(str).Value
+
+            let splitStr = str.Split([|'|'|],3)
+            
+            let descr,info =
+                //splitStr.[2].Split(' ')
+                //|> Array.takeWhile 
+                if splitStr.Length > 1 then 
+                    let tmp =
+                        [
+                            "DID",parseDisplayId;
+                            "ALS",parseAliases;
+                            "DBV",parseDataBaseVersion;
+                            "TOU",parseTypeOfUniqueIdentifier;
+                            "SV",parseSequenceVersion;
+                            "OS",parseOrganismName;
+                            "OX",parseOrganismIdentifier
+                            "PE",parseProteinExistence;
+                            "GN",parseGeneName;
+                            "PN",parseProteinName;
+
+                        ]
+                    splitStr.[0] + " " + (parseDescription str),loop tmp [] splitStr.[2]
+                else
+                    ("",[])
+   
+            createFastaHeader splitStr.[1] (descr.Trim()) (info|> Map.ofList)
 ////        /// Returns FastaHeader from string
 ////        let fromString (str:string) =    
 ////            let rec loop (input:(string*(string->Either<(string*string),string>)) list) acc (s:string) =

From 2cdd3537398040e1508736bd734b22a67a7c46e7 Mon Sep 17 00:00:00 2001
From: Lukas Weil <hl.weil@t-online.de>
Date: Mon, 29 Apr 2019 18:07:06 +0200
Subject: [PATCH 60/74] add FastA to GFF3 converter functions

---
 src/BioFSharp.IO/GFF3.fs | 57 ++++++++++++++++++++++++++++++++++++++++
 1 file changed, 57 insertions(+)

diff --git a/src/BioFSharp.IO/GFF3.fs b/src/BioFSharp.IO/GFF3.fs
index fa621d2a..5210be59 100644
--- a/src/BioFSharp.IO/GFF3.fs
+++ b/src/BioFSharp.IO/GFF3.fs
@@ -392,3 +392,60 @@ module GFF3 =
         sequenceOfFirstCDS
 
     //Output: Nucleotides.Nucleotides [] (ATG...TAA)
+
+    ///Parse FastA to GFF3
+    module FastAHeaderParser = 
+        
+        /// Takes a sequence of FastA items and a regex pattern and transforms them into a sequence of GFF3 RNA items with decoy gene loci.
+        let createGFF3OfFastAWithRegex pattern (fastA : seq<FastA.FastaItem<'A>>) = 
+            fastA
+            |> Seq.mapi (fun i item -> 
+                let id = 
+                    let regex = System.Text.RegularExpressions.Regex.Match (item.Header,pattern)
+                    if regex.Success then regex.Value
+                    else 
+                        failwithf "Couldn't find pattern \"%s\" in header \"%s\"" pattern item.Header
+                [
+                GFFEntryLine (createGFFEntry "Unknown" "." "gene" "." "." "." "." "." (sprintf "ID=%i" i) "");
+                GFFEntryLine (createGFFEntry "Unknown" "." "mRNA" "." "." "." "." "." (sprintf "ID=%s;Parent=%i" id i) "")
+                ]
+            )
+            |> Seq.concat
+
+        /// Takes a sequence of FastA items and transforms them into a sequence of GFF3 RNA and gene items. FastA headers have to be UniProt style.
+        ///
+        /// For Reference see: https://www.uniprot.org/help/fasta-headers
+        let createGFF3OfFastA (fastA : seq<FastA.FastaItem<'A>>)= 
+            let fastAHeaders = 
+                fastA
+                |> Seq.map (fun item -> item.Header |> BioFSharp.BioID.FastA.fromString)
+            // "protein" and "mRNA" used interchangeably
+            let mRNAHeadersWithGeneName = 
+                let mutable i = 0
+                fastAHeaders
+                |> Seq.map (fun header ->
+                    // If field Gene name for a given protein is occupied then this gene name is used. In this case multiple Proteins can be associated to the same gene. Else a decoy number is set.
+                    match Map.tryFind "GN" header.Info with
+                    | Some name ->
+                        (header.ID, name)
+                    | None ->
+                        let id = i |> string
+                        i <- i + 1
+                        header.ID,id
+                    )
+            // The proteins are grouped by their gene name 
+            mRNAHeadersWithGeneName
+            |> Seq.groupBy snd
+            |> Seq.collect (fun (genename,proteins) ->
+                // All proteins/mRNAs of one gene
+                proteins
+                |> Seq.map (fun (protID,_) ->
+                    GFFEntryLine (createGFFEntry "Unknown" "." "mRNA" "." "." "." "." "." (sprintf "ID=%s;Parent=%s" protID genename) "")
+                    )
+                // Then gene they point to
+                |> Seq.append (
+                    GFFEntryLine (createGFFEntry "Unknown" "." "gene" "." "." "." "." "." (sprintf "ID=%s" genename) "")
+                    |> Seq.singleton
+                    )
+                )
+

From 3d519cccf9cc3627383d02f317c8c84e2ad20fcb Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Tue, 14 May 2019 09:37:44 +0200
Subject: [PATCH 61/74] Bump version to 0.0.15

---
 build.fsx | 36 +++++++++++++++++++++++++++++-------
 1 file changed, 29 insertions(+), 7 deletions(-)

diff --git a/build.fsx b/build.fsx
index 080382ff..6a5484fe 100644
--- a/build.fsx
+++ b/build.fsx
@@ -75,6 +75,26 @@ module TemporaryDocumentationHelpers =
         run arguments.ToolPath command
         printfn "Successfully generated docs for %s" source
 
+[<AutoOpen>]
+module MessagePrompts =
+
+    let prompt (msg:string) =
+      System.Console.Write(msg)
+      System.Console.ReadLine().Trim()
+      |> function | "" -> None | s -> Some s
+      |> Option.map (fun s -> s.Replace ("\"","\\\""))
+
+    let rec promptYesNo msg =
+      match prompt (sprintf "%s [Yn]: " msg) with
+      | None
+      | Some "Y" | Some "y" -> true
+      | Some "N" | Some "n" -> false
+      | _ -> System.Console.WriteLine("Sorry, invalid answer"); promptYesNo msg
+
+    let releaseMsg = """This will stage all uncommitted changes, push them to the origin and bump the release version to the latest number in the RELEASE_NOTES.md file. 
+    Do you want to continue?"""
+
+
 // --------------------------------------------------------------------------------------
 // START TODO: Provide project-specific details below
 // --------------------------------------------------------------------------------------
@@ -486,13 +506,15 @@ Target.create "Release" (fun _ ->
     //|> Async.RunSynchronously
 
     // using simplified FAKE 5 release for now
-
-    Git.Staging.stageAll ""
-    Git.Commit.exec "" (sprintf "Bump version to %s" release.NugetVersion)
-    Git.Branches.push ""
-
-    Git.Branches.tag "" release.NugetVersion
-    Git.Branches.pushTag "" "origin" release.NugetVersion
+    match promptYesNo releaseMsg with
+    |true ->
+        Git.Staging.stageAll ""
+        Git.Commit.exec "" (sprintf "Bump version to %s" release.NugetVersion)
+        Git.Branches.push ""
+
+        Git.Branches.tag "" release.NugetVersion
+        Git.Branches.pushTag "" "origin" release.NugetVersion
+    |_ -> ()
 )
 
 Target.create "BuildPackage" ignore

From 61f794ae289729784ae94b9ddf7fe1a15d99cf40 Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Tue, 14 May 2019 09:48:36 +0200
Subject: [PATCH 62/74] Revert accidental release commit

---
 build.fsx | 36 +++++++-----------------------------
 1 file changed, 7 insertions(+), 29 deletions(-)

diff --git a/build.fsx b/build.fsx
index 6a5484fe..080382ff 100644
--- a/build.fsx
+++ b/build.fsx
@@ -75,26 +75,6 @@ module TemporaryDocumentationHelpers =
         run arguments.ToolPath command
         printfn "Successfully generated docs for %s" source
 
-[<AutoOpen>]
-module MessagePrompts =
-
-    let prompt (msg:string) =
-      System.Console.Write(msg)
-      System.Console.ReadLine().Trim()
-      |> function | "" -> None | s -> Some s
-      |> Option.map (fun s -> s.Replace ("\"","\\\""))
-
-    let rec promptYesNo msg =
-      match prompt (sprintf "%s [Yn]: " msg) with
-      | None
-      | Some "Y" | Some "y" -> true
-      | Some "N" | Some "n" -> false
-      | _ -> System.Console.WriteLine("Sorry, invalid answer"); promptYesNo msg
-
-    let releaseMsg = """This will stage all uncommitted changes, push them to the origin and bump the release version to the latest number in the RELEASE_NOTES.md file. 
-    Do you want to continue?"""
-
-
 // --------------------------------------------------------------------------------------
 // START TODO: Provide project-specific details below
 // --------------------------------------------------------------------------------------
@@ -506,15 +486,13 @@ Target.create "Release" (fun _ ->
     //|> Async.RunSynchronously
 
     // using simplified FAKE 5 release for now
-    match promptYesNo releaseMsg with
-    |true ->
-        Git.Staging.stageAll ""
-        Git.Commit.exec "" (sprintf "Bump version to %s" release.NugetVersion)
-        Git.Branches.push ""
-
-        Git.Branches.tag "" release.NugetVersion
-        Git.Branches.pushTag "" "origin" release.NugetVersion
-    |_ -> ()
+
+    Git.Staging.stageAll ""
+    Git.Commit.exec "" (sprintf "Bump version to %s" release.NugetVersion)
+    Git.Branches.push ""
+
+    Git.Branches.tag "" release.NugetVersion
+    Git.Branches.pushTag "" "origin" release.NugetVersion
 )
 
 Target.create "BuildPackage" ignore

From ffdc75d3352208244f7589757b333a0768ccbbb3 Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Tue, 14 May 2019 10:21:55 +0200
Subject: [PATCH 63/74] Add module for simple message prompts to build.fsx

---
 build.fsx | 17 +++++++++++++++++
 1 file changed, 17 insertions(+)

diff --git a/build.fsx b/build.fsx
index 080382ff..70747612 100644
--- a/build.fsx
+++ b/build.fsx
@@ -75,6 +75,23 @@ module TemporaryDocumentationHelpers =
         run arguments.ToolPath command
         printfn "Successfully generated docs for %s" source
 
+[<AutoOpen>]
+module MessagePrompts =
+
+     let prompt (msg:string) =
+      System.Console.Write(msg)
+      System.Console.ReadLine().Trim()
+      |> function | "" -> None | s -> Some s
+      |> Option.map (fun s -> s.Replace ("\"","\\\""))
+
+     let rec promptYesNo msg =
+      match prompt (sprintf "%s [Yn]: " msg) with
+      | Some "Y" | Some "y" -> true
+      | Some "N" | Some "n" -> false
+      | _ -> System.Console.WriteLine("Sorry, invalid answer"); promptYesNo msg
+
+     let releaseMsg = """This will stage all uncommitted changes, push them to the origin and bump the release version to the latest number in the RELEASE_NOTES.md file. 
+    Do you want to continue?"""
 // --------------------------------------------------------------------------------------
 // START TODO: Provide project-specific details below
 // --------------------------------------------------------------------------------------

From b8516fd776476f22e82ceab2ac7b74cd20038b4c Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Tue, 14 May 2019 10:23:13 +0200
Subject: [PATCH 64/74] Add confirmation prompt before executing release target
 in build.fsx

---
 build.fsx | 7 ++++++-
 1 file changed, 6 insertions(+), 1 deletion(-)

diff --git a/build.fsx b/build.fsx
index 70747612..a703d8c3 100644
--- a/build.fsx
+++ b/build.fsx
@@ -527,6 +527,10 @@ Target.create "GitReleaseNuget" (fun _ ->
     Shell.copy tempNugetDir files
 )
 
+//Confirmation Targets (Ugly because error is thrown. Maybe there is a better way on handling this using the cancellation tokens in the target context, but i was not able to figure that out)
+
+Target.create "ReleaseConfirmation" (fun _ -> match promptYesNo releaseMsg with | true -> () |_ -> failwith "Release canceled")
+
 // --------------------------------------------------------------------------------------
 // Run all targets by default. Invoke 'build <Target>' to override
 
@@ -561,7 +565,8 @@ Target.create "Linux" ignore
 "Clean"
   ==> "Release"
 
-"BuildPackage"
+"ReleaseConfirmation"
+  ==> "BuildPackage"
   ==> "PublishNuget"
   ==> "Release"
 

From 518b3ade97a96337568d4bb46819d470c39fb846 Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Thu, 16 May 2019 14:43:13 +0200
Subject: [PATCH 65/74] Fix paket templates for all projects:  - use type
 project  - update description and summary  - fix binary paths  - fix lookup
 of dependencies

---
 RELEASE_NOTES.md                              |  6 ++++++
 docsrc/content/release-notes.md               |  6 ++++++
 src/BioFSharp.BioDB/AssemblyInfo.fs           |  8 +++----
 src/BioFSharp.BioDB/BioFSharp.BioDB.fsproj    |  3 ++-
 src/BioFSharp.BioDB/paket.template            | 17 ++++++++++-----
 src/BioFSharp.BioTools/AssemblyInfo.fs        |  8 +++----
 .../BioFSharp.BioTools.fsproj                 |  2 ++
 src/BioFSharp.BioTools/paket.template         | 15 ++++++-------
 src/BioFSharp.IO/AssemblyInfo.fs              |  8 +++----
 src/BioFSharp.IO/BioFSharp.IO.fsproj          |  1 +
 src/BioFSharp.IO/paket.template               | 21 ++++++++++++-------
 src/BioFSharp.ImgP/AssemblyInfo.fs            |  8 +++----
 src/BioFSharp.ML/AssemblyInfo.fs              |  8 +++----
 src/BioFSharp.ML/paket.template               | 15 ++++++-------
 src/BioFSharp.Parallel/AssemblyInfo.fs        |  8 +++----
 src/BioFSharp.Parallel/paket.template         | 17 ++++++++++-----
 src/BioFSharp.Stats/AssemblyInfo.fs           |  8 +++----
 src/BioFSharp.Stats/paket.template            | 21 ++++++++++++-------
 src/BioFSharp.Vis/AssemblyInfo.fs             |  8 +++----
 src/BioFSharp.Vis/paket.template              | 21 ++++++++++++-------
 src/BioFSharp/AssemblyInfo.fs                 |  8 +++----
 src/BioFSharp/paket.template                  |  7 ++++---
 22 files changed, 139 insertions(+), 85 deletions(-)

diff --git a/RELEASE_NOTES.md b/RELEASE_NOTES.md
index 5930332e..e587d1a4 100644
--- a/RELEASE_NOTES.md
+++ b/RELEASE_NOTES.md
@@ -1,3 +1,9 @@
+#### 0.0.16 - Thursday, March 7, 2019
+ * Fix template files for all nuget packages: 
+   * use correct paths for binaries
+   * update project descriptions
+   * use type project to infer dependencies
+
 #### 0.0.15 - Thursday, March 7, 2019
  * BioFSharp.ML - project introduction:
    * Usage of Microsoft's CNTK library with a biological focus:
diff --git a/docsrc/content/release-notes.md b/docsrc/content/release-notes.md
index 5930332e..e587d1a4 100644
--- a/docsrc/content/release-notes.md
+++ b/docsrc/content/release-notes.md
@@ -1,3 +1,9 @@
+#### 0.0.16 - Thursday, March 7, 2019
+ * Fix template files for all nuget packages: 
+   * use correct paths for binaries
+   * update project descriptions
+   * use type project to infer dependencies
+
 #### 0.0.15 - Thursday, March 7, 2019
  * BioFSharp.ML - project introduction:
    * Usage of Microsoft's CNTK library with a biological focus:
diff --git a/src/BioFSharp.BioDB/AssemblyInfo.fs b/src/BioFSharp.BioDB/AssemblyInfo.fs
index daa98f49..ea04faf1 100644
--- a/src/BioFSharp.BioDB/AssemblyInfo.fs
+++ b/src/BioFSharp.BioDB/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.BioDB")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.15")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.15")>]
+[<assembly: AssemblyVersionAttribute("0.0.16")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.16")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.BioDB"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.15"
-    let [<Literal>] AssemblyFileVersion = "0.0.15"
+    let [<Literal>] AssemblyVersion = "0.0.16"
+    let [<Literal>] AssemblyFileVersion = "0.0.16"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.BioDB/BioFSharp.BioDB.fsproj b/src/BioFSharp.BioDB/BioFSharp.BioDB.fsproj
index 096015ae..01fc5fc3 100644
--- a/src/BioFSharp.BioDB/BioFSharp.BioDB.fsproj
+++ b/src/BioFSharp.BioDB/BioFSharp.BioDB.fsproj
@@ -1,4 +1,4 @@
-<Project Sdk="Microsoft.NET.Sdk">
+<Project Sdk="Microsoft.NET.Sdk">
   <PropertyGroup>
     <TargetFrameworks>net45</TargetFrameworks>
     <RootNamespace>BioFSharp.BioDB</RootNamespace>
@@ -20,6 +20,7 @@
     <Compile Include="FaToolDb.fs" />
     <Compile Include="EbiAPI.fs" />
     <None Include="paket.references" />
+    <None Include="paket.template" />
     <None Include="Script.fsx" />
     <Content Include="packages.config" />
     <!-- Resources -->
diff --git a/src/BioFSharp.BioDB/paket.template b/src/BioFSharp.BioDB/paket.template
index ccfea2ea..7b61152d 100644
--- a/src/BioFSharp.BioDB/paket.template
+++ b/src/BioFSharp.BioDB/paket.template
@@ -1,9 +1,10 @@
 type project
+id BioFSharp.BioDB
 title
     BioFSharp.BioDB
 owners
     Timo Mühlhaus
-authors
+authors 
     Timo Mühlhaus
 projectUrl
     https://github.com/CSBiology/BioFSharp
@@ -13,11 +14,17 @@ licenseUrl
     https://github.com/CSBiology/BioFSharp/blob/master/LICENSE.txt
 requireLicenseAcceptance
     false
+language
+    F#
 copyright
-    Copyright 2018
+    Copyright 2019
 tags
-    F# FSharp bioinformatics
+    bioinformatics F# fsharp database-access
 summary
-    F# FSharp bioinformatics
+    APIs for querying common biological databases
 description
-    F# FSharp bioinformatics
+    APIs for querying common biological databases
+include-referenced-projects 
+    true
+files
+    ../../bin/BioFSharp.BioDB ==> lib
diff --git a/src/BioFSharp.BioTools/AssemblyInfo.fs b/src/BioFSharp.BioTools/AssemblyInfo.fs
index 33c4db97..311ed633 100644
--- a/src/BioFSharp.BioTools/AssemblyInfo.fs
+++ b/src/BioFSharp.BioTools/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.BioTools")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.15")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.15")>]
+[<assembly: AssemblyVersionAttribute("0.0.16")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.16")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.BioTools"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.15"
-    let [<Literal>] AssemblyFileVersion = "0.0.15"
+    let [<Literal>] AssemblyVersion = "0.0.16"
+    let [<Literal>] AssemblyFileVersion = "0.0.16"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
index 118608a9..70891fdc 100644
--- a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
@@ -27,6 +27,8 @@
     <Compile Include="TargetP.fs" />
     <Compile Include="Tmhmm.fs" />
     <None Include="BioFSharp.BioTools.fsx" />
+    <None Include="paket.references" />
+    <None Include="paket.template" />
   </ItemGroup>
   <ItemGroup>
     <ProjectReference Include="..\BioFSharp.IO\BioFSharp.IO.fsproj" />
diff --git a/src/BioFSharp.BioTools/paket.template b/src/BioFSharp.BioTools/paket.template
index 71169896..21c0c0bc 100644
--- a/src/BioFSharp.BioTools/paket.template
+++ b/src/BioFSharp.BioTools/paket.template
@@ -1,4 +1,4 @@
-type file
+type project
 id BioFSharp.BioTools
 title
     BioFSharp.BioTools
@@ -17,13 +17,14 @@ requireLicenseAcceptance
 language
     F#
 copyright
-    Copyright 2017
+    Copyright 2019
 tags
-    bioinformatics F# fsharp
+    bioinformatics F# fsharp docker biocontainer
 summary
-    BioFSharp aims to be a user-friendly library for Bioinformatics written in F# as the official successor of FSharpBio.
+    Common bioinformatics tools in Docker containers accessible by F#
 description
-    BioFSharp aims to be a user-friendly library for Bioinformatics written in F# as the official successor of FSharpBio.
-
+    Common bioinformatics tools in Docker containers (including BioContainers) accessible by F#
+include-referenced-projects 
+    true
 files
-	../../bin/BioFSharp ==> lib
+    ../../bin/BioFSharp.BioTools ==> lib
diff --git a/src/BioFSharp.IO/AssemblyInfo.fs b/src/BioFSharp.IO/AssemblyInfo.fs
index 58cb49db..7b7630e9 100644
--- a/src/BioFSharp.IO/AssemblyInfo.fs
+++ b/src/BioFSharp.IO/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.IO")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.15")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.15")>]
+[<assembly: AssemblyVersionAttribute("0.0.16")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.16")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.IO"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.15"
-    let [<Literal>] AssemblyFileVersion = "0.0.15"
+    let [<Literal>] AssemblyVersion = "0.0.16"
+    let [<Literal>] AssemblyFileVersion = "0.0.16"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.IO/BioFSharp.IO.fsproj b/src/BioFSharp.IO/BioFSharp.IO.fsproj
index 5e6b9c57..8b1e79c3 100644
--- a/src/BioFSharp.IO/BioFSharp.IO.fsproj
+++ b/src/BioFSharp.IO/BioFSharp.IO.fsproj
@@ -33,6 +33,7 @@
     <Compile Include="WorkflowLanguage.fs" />
     <Compile Include="FSIPrinters.fs" />
     <None Include="paket.references" />
+    <None Include="paket.template" />
   </ItemGroup>
   <ItemGroup>
 	<ProjectReference Include="..\BioFSharp\BioFSharp.fsproj" />
diff --git a/src/BioFSharp.IO/paket.template b/src/BioFSharp.IO/paket.template
index 418dfaf6..7fc1e154 100644
--- a/src/BioFSharp.IO/paket.template
+++ b/src/BioFSharp.IO/paket.template
@@ -1,23 +1,30 @@
 type project
+id BioFSharp.IO
 title
     BioFSharp.IO
 owners
     Timo Mühlhaus
-authors
+authors 
     Timo Mühlhaus
 projectUrl
     https://github.com/CSBiology/BioFSharp
 iconUrl
-    https://raw.githubusercontent.com/CSBiology/FSharp.FGL/master/docs/files/img/logo.png
+    https://raw.githubusercontent.com/CSBiology/BioFSharp/master/docs/files/img/logo.png
 licenseUrl
-    https://github.com/CSBiology/FSharp.FGL/blob/master/LICENSE.txt
+    https://github.com/CSBiology/BioFSharp/blob/master/LICENSE.txt
 requireLicenseAcceptance
     false
+language
+    F#
 copyright
-    Copyright 2015
+    Copyright 2019
 tags
-   F# FSharp bioinformatics
+    bioinformatics F# fsharp IO
 summary
-   F# FSharp bioinformatics
+    Readers/Writers for biological file formats
 description
-   F# FSharp bioinformatics
+    Readers/Writers for biological file formats
+include-referenced-projects 
+    true
+files
+	../../bin/BioFSharp.IO ==> lib
diff --git a/src/BioFSharp.ImgP/AssemblyInfo.fs b/src/BioFSharp.ImgP/AssemblyInfo.fs
index ec51703c..9947b313 100644
--- a/src/BioFSharp.ImgP/AssemblyInfo.fs
+++ b/src/BioFSharp.ImgP/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.ImgP")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.15")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.15")>]
+[<assembly: AssemblyVersionAttribute("0.0.16")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.16")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.ImgP"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.15"
-    let [<Literal>] AssemblyFileVersion = "0.0.15"
+    let [<Literal>] AssemblyVersion = "0.0.16"
+    let [<Literal>] AssemblyFileVersion = "0.0.16"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.ML/AssemblyInfo.fs b/src/BioFSharp.ML/AssemblyInfo.fs
index 2310d4b7..db231778 100644
--- a/src/BioFSharp.ML/AssemblyInfo.fs
+++ b/src/BioFSharp.ML/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.ML")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.15")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.15")>]
+[<assembly: AssemblyVersionAttribute("0.0.16")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.16")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.ML"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.15"
-    let [<Literal>] AssemblyFileVersion = "0.0.15"
+    let [<Literal>] AssemblyVersion = "0.0.16"
+    let [<Literal>] AssemblyFileVersion = "0.0.16"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.ML/paket.template b/src/BioFSharp.ML/paket.template
index 5bdfe402..5aa40a45 100644
--- a/src/BioFSharp.ML/paket.template
+++ b/src/BioFSharp.ML/paket.template
@@ -1,4 +1,4 @@
-type file
+type project
 id BioFSharp.ML
 title
     BioFSharp.ML
@@ -17,13 +17,14 @@ requireLicenseAcceptance
 language
     F#
 copyright
-    Copyright 2017
+    Copyright 2019
 tags
-    bioinformatics F# fsharp
+    bioinformatics F# fsharp maschine learning
 summary
-    BioFSharp aims to be a user-friendly library for Bioinformatics written in F# as the official successor of FSharpBio.
+    Lighweight F# wrapper for ML.NET
 description
-    BioFSharp aims to be a user-friendly library for Bioinformatics written in F# as the official successor of FSharpBio.
-
+    Lighweight F# wrapper for ML.NET
+include-referenced-projects 
+    true
 files
-	../../bin/BioFSharp.ML ==> lib
+	../../bin/BioFSharp.ML ==> lib
\ No newline at end of file
diff --git a/src/BioFSharp.Parallel/AssemblyInfo.fs b/src/BioFSharp.Parallel/AssemblyInfo.fs
index 8c19ce4e..b80d364c 100644
--- a/src/BioFSharp.Parallel/AssemblyInfo.fs
+++ b/src/BioFSharp.Parallel/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.Parallel")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.15")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.15")>]
+[<assembly: AssemblyVersionAttribute("0.0.16")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.16")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.Parallel"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.15"
-    let [<Literal>] AssemblyFileVersion = "0.0.15"
+    let [<Literal>] AssemblyVersion = "0.0.16"
+    let [<Literal>] AssemblyFileVersion = "0.0.16"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.Parallel/paket.template b/src/BioFSharp.Parallel/paket.template
index 441036df..757307d2 100644
--- a/src/BioFSharp.Parallel/paket.template
+++ b/src/BioFSharp.Parallel/paket.template
@@ -1,4 +1,5 @@
 type project
+id BioFSharp.Parallel
 title
     BioFSharp.Parallel
 owners
@@ -8,16 +9,22 @@ authors
 projectUrl
     https://github.com/CSBiology/BioFSharp
 iconUrl
-    https://raw.githubusercontent.com/CSBiology/FSharp.FGL/master/docs/files/img/logo.png
+    https://raw.githubusercontent.com/CSBiology/BioFSharp/master/docs/files/img/logo.png
 licenseUrl
     https://github.com/CSBiology/FSharp.FGL/blob/master/LICENSE.txt
 requireLicenseAcceptance
     false
+language
+    F#
 copyright
-    Copyright 2015
+    Copyright 2019
 tags
-    F# FSharp bioinformatics
+    F# FSharp bioinformatics parallelization
 summary
-    F# FSharp bioinformatics
+    GPU parallelized functions from BioFSharp
 description
-    F# FSharp bioinformatics
\ No newline at end of file
+    GPU parallelized functions from BioFSharp
+include-referenced-projects 
+    true
+files
+    ../../bin/BioFSharp.Parallel ==> lib
\ No newline at end of file
diff --git a/src/BioFSharp.Stats/AssemblyInfo.fs b/src/BioFSharp.Stats/AssemblyInfo.fs
index 09d6a62b..a60c08c0 100644
--- a/src/BioFSharp.Stats/AssemblyInfo.fs
+++ b/src/BioFSharp.Stats/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.Stats")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.15")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.15")>]
+[<assembly: AssemblyVersionAttribute("0.0.16")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.16")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.Stats"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.15"
-    let [<Literal>] AssemblyFileVersion = "0.0.15"
+    let [<Literal>] AssemblyVersion = "0.0.16"
+    let [<Literal>] AssemblyFileVersion = "0.0.16"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.Stats/paket.template b/src/BioFSharp.Stats/paket.template
index f3d3864c..a27894a2 100644
--- a/src/BioFSharp.Stats/paket.template
+++ b/src/BioFSharp.Stats/paket.template
@@ -1,23 +1,30 @@
 type project
+id BioFSharp.Stats
 title
     BioFSharp.Stats
 owners
     Timo Mühlhaus
-authors
+authors 
     Timo Mühlhaus
 projectUrl
     https://github.com/CSBiology/BioFSharp
 iconUrl
-    https://raw.githubusercontent.com/CSBiology/FSharp.FGL/master/docs/files/img/logo.png
+    https://raw.githubusercontent.com/CSBiology/BioFSharp/master/docs/files/img/logo.png
 licenseUrl
-    https://github.com/CSBiology/FSharp.FGL/blob/master/LICENSE.txt
+    https://github.com/CSBiology/BioFSharp/blob/master/LICENSE.txt
 requireLicenseAcceptance
     false
+language
+    F#
 copyright
-    Copyright 2015
+    Copyright 2019
 tags
-    F# FSharp bioinformatics
+    bioinformatics F# fsharp statistic
 summary
-    F# FSharp bioinformatics
+    Special statistical functions for bioinformatic purposes
 description
-    F# FSharp bioinformatics
\ No newline at end of file
+    Special statistical functions for bioinformatic purposes
+include-referenced-projects 
+    true
+files
+    ../../bin/BioFSharp.Stats ==> lib
\ No newline at end of file
diff --git a/src/BioFSharp.Vis/AssemblyInfo.fs b/src/BioFSharp.Vis/AssemblyInfo.fs
index 4b5a4a00..88f4109c 100644
--- a/src/BioFSharp.Vis/AssemblyInfo.fs
+++ b/src/BioFSharp.Vis/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.Vis")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.15")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.15")>]
+[<assembly: AssemblyVersionAttribute("0.0.16")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.16")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.Vis"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.15"
-    let [<Literal>] AssemblyFileVersion = "0.0.15"
+    let [<Literal>] AssemblyVersion = "0.0.16"
+    let [<Literal>] AssemblyFileVersion = "0.0.16"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.Vis/paket.template b/src/BioFSharp.Vis/paket.template
index cf64cbd2..d261ff1d 100644
--- a/src/BioFSharp.Vis/paket.template
+++ b/src/BioFSharp.Vis/paket.template
@@ -1,23 +1,30 @@
 type project
+id BioFSharp.Vis
 title
     BioFSharp.Vis
 owners
     Timo Mühlhaus
-authors
+authors 
     Timo Mühlhaus
 projectUrl
     https://github.com/CSBiology/BioFSharp
 iconUrl
-    https://raw.githubusercontent.com/CSBiology/FSharp.FGL/master/docs/files/img/logo.png
+    https://raw.githubusercontent.com/CSBiology/BioFSharp/master/docs/files/img/logo.png
 licenseUrl
-    https://github.com/CSBiology/FSharp.FGL/blob/master/LICENSE.txt
+    https://github.com/CSBiology/BioFSharp/blob/master/LICENSE.txt
 requireLicenseAcceptance
     false
+language
+    F#
 copyright
-    Copyright 2015
+    Copyright 2019
 tags
-    F# FSharp bioinformatics
+    bioinformatics F# fsharp image-processing
 summary
-    F# FSharp bioinformatics
+    Image processing tools using continuous wavelet transformations
 description
-    F# FSharp bioinformatics
\ No newline at end of file
+    Image processing tools using continuous wavelet transformations
+include-referenced-projects 
+    true
+files
+    ../../bin/BioFSharp.Vis ==> lib
\ No newline at end of file
diff --git a/src/BioFSharp/AssemblyInfo.fs b/src/BioFSharp/AssemblyInfo.fs
index 0dc8cc78..277ae624 100644
--- a/src/BioFSharp/AssemblyInfo.fs
+++ b/src/BioFSharp/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.15")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.15")>]
+[<assembly: AssemblyVersionAttribute("0.0.16")>]
+[<assembly: AssemblyFileVersionAttribute("0.0.16")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.15"
-    let [<Literal>] AssemblyFileVersion = "0.0.15"
+    let [<Literal>] AssemblyVersion = "0.0.16"
+    let [<Literal>] AssemblyFileVersion = "0.0.16"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp/paket.template b/src/BioFSharp/paket.template
index b6be001e..161d6217 100644
--- a/src/BioFSharp/paket.template
+++ b/src/BioFSharp/paket.template
@@ -1,4 +1,4 @@
-type file
+type project
 id BioFSharp
 title
     BioFSharp
@@ -17,13 +17,14 @@ requireLicenseAcceptance
 language
     F#
 copyright
-    Copyright 2017
+    Copyright 2019
 tags
     bioinformatics F# fsharp
 summary
     BioFSharp aims to be a user-friendly library for Bioinformatics written in F# as the official successor of FSharpBio.
 description
     BioFSharp aims to be a user-friendly library for Bioinformatics written in F# as the official successor of FSharpBio.
-
+include-referenced-projects 
+    true
 files
 	../../bin/BioFSharp ==> lib

From 0b4ffe93755d915da64f4231199b0ec54d4d6c4d Mon Sep 17 00:00:00 2001
From: bvenn <venn@rhrk.uni-kl.de>
Date: Mon, 27 May 2019 16:41:45 +0200
Subject: [PATCH 66/74] update 3DCWT correlation calculation to loop

---
 src/BioFSharp.ImgP/Centroid.fs | 23 ++++++++++++++---------
 1 file changed, 14 insertions(+), 9 deletions(-)

diff --git a/src/BioFSharp.ImgP/Centroid.fs b/src/BioFSharp.ImgP/Centroid.fs
index b6ddfe69..99217011 100644
--- a/src/BioFSharp.ImgP/Centroid.fs
+++ b/src/BioFSharp.ImgP/Centroid.fs
@@ -109,18 +109,23 @@ module Centroid =
 
 
     let inline C3DWT (marr: Marr.MarrWavelet) (frame:'a[,]) =   
-        let resolutionPixel = (Array2D.length1 frame) - 40 * 2
+        let resolutionPixelfst = (Array2D.length1 frame) - 40 * 2
+        let resolutionPixelsnd = (Array2D.length2 frame) - 40 * 2
         let offset = marr.PadAreaRadius
         let paddingoffset = 40
-        let (CWTArray2D0: float[,]) = Array2D.zeroCreate (Array2D.length1 frame) (Array2D.length2 frame)
-        for x = paddingoffset to (paddingoffset + (resolutionPixel-1)) do
-            for y = paddingoffset to (paddingoffset + (resolutionPixel-1)) do
+        let (CWTArray2D0: float[,]) = Array2D.zeroCreate (Array2D.length2 frame) (Array2D.length1 frame)
+        for x = paddingoffset to (paddingoffset + (resolutionPixelsnd-1)) do
+            for y = paddingoffset to (paddingoffset + (resolutionPixelfst-1)) do
                 CWTArray2D0.[x,y] <-
-                    let mutable acc = 0.                                       
-                    for a = 0 to 2*offset do
-                        for b = 0 to 2*offset do               
-                            acc <- acc + ((marr.Values).[a,b] * (frame.[(y+(a-offset)),(x+(b-offset))] |> float))
-                    acc
+                    let rec loop acc' a b =
+                        if a <= 2 * offset then
+                            if b <= 2 * offset then
+                                let acc = acc' + ((marr.Values).[a,b] * (frame.[(y+(a-offset)),(x+(b-offset))] |> float))
+                                loop acc a (b + 1)
+                            else
+                                loop acc' (a + 1) 0
+                        else acc'
+                    loop 0. 0 0
         let deletePaddingArea =
             let arrayWithoutPaddingoffset = Array2D.zeroCreate ((Array2D.length1 CWTArray2D0)-(2*paddingoffset)) ((Array2D.length2 CWTArray2D0)-(2*paddingoffset))
             for i=paddingoffset to (Array2D.length1 CWTArray2D0)-(paddingoffset+1) do

From 2bb6bb2b67ea43df2d9fe970bd1445e568df53d4 Mon Sep 17 00:00:00 2001
From: bvenn <venn@rhrk.uni-kl.de>
Date: Mon, 27 May 2019 16:43:17 +0200
Subject: [PATCH 67/74] fix Ricker values for discrete time points

---
 src/BioFSharp.ImgP/Trace.fs | 18 +++++++++++-------
 1 file changed, 11 insertions(+), 7 deletions(-)

diff --git a/src/BioFSharp.ImgP/Trace.fs b/src/BioFSharp.ImgP/Trace.fs
index 5b18a6cf..4ce54523 100644
--- a/src/BioFSharp.ImgP/Trace.fs
+++ b/src/BioFSharp.ImgP/Trace.fs
@@ -25,17 +25,19 @@ module Ricker =
             Array.append 
                 (Array.map (fun x -> correctionVal * ( rickerMHwithScale scaleRise x)) [|-(padArea)..(- 1.)|]) 
                 (Array.map (fun x ->                   rickerMHwithScale scaleDecay x) [|0.0..(padArea)|])
+
         let amplitudeAdjValues =
             let sum = values |> Array.fold (fun acc x -> acc + Math.Abs(x)) 0.
             let max = values |> Array.max
             let corrFacTwo = 
                 0.15 / max
             values |> Array.map (fun x -> corrFacTwo * x)      
+
         {
         ScaleDecay  = scaleDecay
         ScaleRise   = scaleRise
-        Values      = amplitudeAdjValues
-        //Values      = values
+        //Values      = amplitudeAdjValues
+        Values      = values
         PadArea     = padAreaInt
         }
 
@@ -123,14 +125,14 @@ module Trace =
 
     let paddTrace (cwtTrace:float[])= 
         let rnd = System.Random() 
-        let padding = 3000  //number of zeros the data is padded with
+        let padding = 20000  //number of zeros the data is padded with
         let listRnd = Array.map (fun x -> cwtTrace.[rnd.Next(0,cwtTrace.Length-1)]|> float ) [|0..padding-1|]
         let paddedCWT3Dtrace = Array.append (Array.append listRnd cwtTrace) listRnd
         paddedCWT3Dtrace
 
     ///computes the continious wavelet transform of the padded trace with wavelet type Ricker.
     let cWT1D (paddedTrace: float []) (myRicker: Ricker.myRicker)=
-        let padding =  3000
+        let padding =  20000
         let myRickerOffsetRise = (6. * myRicker.ScaleRise) |> ceil |> int 
         let myRickerOffset = myRicker.PadArea
         let arr = Array.zeroCreate (paddedTrace.Length - (2 * padding))
@@ -218,13 +220,15 @@ module Trace =
             let factorFstTerm = 3.4071 * factorSndTerm
             ((factorFstTerm * (x + rise)) / (Math.Sqrt(2. * Math.PI)))*Math.Exp(- 0.5 * (factorSndTerm * (x + rise)))
 
-        let blitarray = Array.zeroCreate (numberOfFrames+221)
+        //let blitarray = Array.zeroCreate (numberOfFrames+221)
+        let blitarray = Array.zeroCreate (numberOfFrames+501)
         let fitOfStandardCurve j =
                 if maximaArr.[j] >= threshold then 
                     //for i =j-7 to j+220 do
                         //blitarray.[i] <- (fittingFunction2 0.6 ((i - j) |> float)) * maximaArr.[j] 
-                    for i =j-(int rise) to j+220 do 
-                        blitarray.[i] <- (fittingFunction rise ((i - j) |> float)) * maximaArr.[j] 
+                    //for i =j-(int rise) to j+220 do 
+                    for i =j-(int rise) to j+500 do 
+                        blitarray.[i] <- (fittingFunction2 rise ((i - j) |> float)) * maximaArr.[j] 
                     blitarray.[0 .. numberOfFrames - 1]
                 else
                     blitarray.[j   ] <- 0.

From eaaa59fbd382721e75fbb9c6558b0ba2ff6afb00 Mon Sep 17 00:00:00 2001
From: bvenn <venn@rhrk.uni-kl.de>
Date: Mon, 27 May 2019 16:45:21 +0200
Subject: [PATCH 68/74] add prettyPrinter GFF3

---
 src/BioFSharp.IO/FSIPrinters.fs | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/src/BioFSharp.IO/FSIPrinters.fs b/src/BioFSharp.IO/FSIPrinters.fs
index 35fb0a89..41112253 100644
--- a/src/BioFSharp.IO/FSIPrinters.fs
+++ b/src/BioFSharp.IO/FSIPrinters.fs
@@ -8,6 +8,7 @@ module FSIPrinters =
     open BioFSharp.BioID
     open BioFSharp.IO
     open BioFSharp.IO.Clustal
+    open BioFSharp.IO.GFF3
     open FSharpAux
     open System.Text
     
@@ -101,3 +102,7 @@ module FSIPrinters =
         loop 0 false
         sprintf "\r\n%s\r\n" (prnt.ToString())
 
+    ///print GFF3 formatted file as seen in the specifications.
+    let prettyPrintGFF3 (input : seq<GFFLine<#seq<'a>>>) =
+        toString id input
+        |> Seq.iter (fun x -> printfn "%s" x)

From eb0c81fcd8c8b1999c51083a1adc8c4dd8c00555 Mon Sep 17 00:00:00 2001
From: bvenn <venn@rhrk.uni-kl.de>
Date: Mon, 27 May 2019 16:46:14 +0200
Subject: [PATCH 69/74] fix GFF3.write parameter order

---
 .paket/Paket.Restore.targets | 29 +++++++++++++++--------------
 src/BioFSharp.IO/GFF3.fs     |  4 ++--
 2 files changed, 17 insertions(+), 16 deletions(-)

diff --git a/.paket/Paket.Restore.targets b/.paket/Paket.Restore.targets
index e33a731f..0df24f94 100644
--- a/.paket/Paket.Restore.targets
+++ b/.paket/Paket.Restore.targets
@@ -65,6 +65,8 @@
 
     <!-- Disable Paket restore under NCrunch build -->
     <PaketRestoreDisabled Condition="'$(NCrunch)' == '1'">True</PaketRestoreDisabled>
+
+    <PaketIntermediateOutputPath Condition=" '$(PaketIntermediateOutputPath)' == '' ">$(BaseIntermediateOutputPath.TrimEnd('\').TrimEnd('\/'))</PaketIntermediateOutputPath>
   </PropertyGroup>
 
   <Target Name="PaketBootstrapping" Condition="Exists('$(PaketToolsPath)paket.bootstrapper.proj')">
@@ -115,18 +117,18 @@
 
     <!-- Do a global restore if required -->
     <Exec Command='$(PaketBootStrapperCommand)' Condition=" '$(PaketBootstrapperStyle)' == 'classic' AND Exists('$(PaketBootStrapperExePath)') AND !(Exists('$(PaketExePath)'))" ContinueOnError="false" />
-    <Exec Command='$(PaketCommand) restore' Condition=" '$(PaketRestoreRequired)' == 'true' " ContinueOnError="false" />
-
+    <Exec Command='$(PaketCommand) restore' Condition=" '$(PaketRestoreRequired)' == 'true' AND '$(PaketDisableGlobalRestore)' != 'true' " ContinueOnError="false" />
+    
     <!-- Step 2 Detect project specific changes -->
     <ItemGroup>
       <MyTargetFrameworks Condition="'$(TargetFramework)' != '' " Include="$(TargetFramework)"></MyTargetFrameworks>
       <!-- Don't include all frameworks when msbuild explicitly asks for a single one -->
       <MyTargetFrameworks Condition="'$(TargetFrameworks)' != '' AND '$(TargetFramework)' == '' " Include="$(TargetFrameworks)"></MyTargetFrameworks>
-      <PaketResolvedFilePaths Include="@(MyTargetFrameworks -> '$(MSBuildProjectDirectory)\obj\$(MSBuildProjectFile).%(Identity).paket.resolved')"></PaketResolvedFilePaths>
+      <PaketResolvedFilePaths Include="@(MyTargetFrameworks -> '$(PaketIntermediateOutputPath)\$(MSBuildProjectFile).%(Identity).paket.resolved')"></PaketResolvedFilePaths>
     </ItemGroup>
     <Message Importance="low" Text="MyTargetFrameworks=@(MyTargetFrameworks) PaketResolvedFilePaths=@(PaketResolvedFilePaths)" />
     <PropertyGroup>
-      <PaketReferencesCachedFilePath>$(MSBuildProjectDirectory)\obj\$(MSBuildProjectFile).paket.references.cached</PaketReferencesCachedFilePath>
+      <PaketReferencesCachedFilePath>$(PaketIntermediateOutputPath)\$(MSBuildProjectFile).paket.references.cached</PaketReferencesCachedFilePath>
       <!-- MyProject.fsproj.paket.references has the highest precedence -->
       <PaketOriginalReferencesFilePath>$(MSBuildProjectFullPath).paket.references</PaketOriginalReferencesFilePath>
       <!-- MyProject.paket.references -->
@@ -161,8 +163,8 @@
 
     <!-- Step 3 Restore project specific stuff if required -->
     <Message Condition=" '$(PaketRestoreRequired)' == 'true' " Importance="low" Text="Detected a change ('$(PaketRestoreRequiredReason)') in the project file '$(MSBuildProjectFullPath)', calling paket restore" />
-    <Exec Command='$(PaketCommand) restore --project "$(MSBuildProjectFullPath)" --target-framework "$(TargetFrameworks)"' Condition=" '$(PaketRestoreRequired)' == 'true' AND '$(TargetFramework)' == '' " ContinueOnError="false" />
-    <Exec Command='$(PaketCommand) restore --project "$(MSBuildProjectFullPath)" --target-framework "$(TargetFramework)"' Condition=" '$(PaketRestoreRequired)' == 'true' AND '$(TargetFramework)' != '' " ContinueOnError="false" />
+    <Exec Command='$(PaketCommand) restore --project "$(MSBuildProjectFullPath)" --output-path "$(PaketIntermediateOutputPath)" --target-framework "$(TargetFrameworks)"' Condition=" '$(PaketRestoreRequired)' == 'true' AND '$(TargetFramework)' == '' " ContinueOnError="false" />
+    <Exec Command='$(PaketCommand) restore --project "$(MSBuildProjectFullPath)" --output-path "$(PaketIntermediateOutputPath)" --target-framework "$(TargetFramework)"' Condition=" '$(PaketRestoreRequired)' == 'true' AND '$(TargetFramework)' != '' " ContinueOnError="false" />
 
     <!-- This shouldn't actually happen, but just to be sure. -->
     <PropertyGroup>
@@ -195,7 +197,7 @@
     </ItemGroup>
 
     <PropertyGroup>
-      <PaketCliToolFilePath>$(MSBuildProjectDirectory)/obj/$(MSBuildProjectFile).paket.clitools</PaketCliToolFilePath>
+      <PaketCliToolFilePath>$(PaketIntermediateOutputPath)/$(MSBuildProjectFile).paket.clitools</PaketCliToolFilePath>
     </PropertyGroup>
 
     <ReadLinesFromFile File="$(PaketCliToolFilePath)" >
@@ -214,12 +216,12 @@
 
     <!-- Disabled for now until we know what to do with runtime deps - https://github.com/fsprojects/Paket/issues/2964
     <PropertyGroup>
-      <RestoreConfigFile>$(MSBuildProjectDirectory)/obj/$(MSBuildProjectFile).NuGet.Config</RestoreConfigFile>
+      <RestoreConfigFile>$(PaketIntermediateOutputPath)/$(MSBuildProjectFile).NuGet.Config</RestoreConfigFile>
     </PropertyGroup> -->
 
   </Target>
 
-  <Target Name="PaketDisableDirectPack" AfterTargets="_IntermediatePack" BeforeTargets="GenerateNuspec" Condition="('$(IsPackable)' == '' Or '$(IsPackable)' == 'true') And Exists('$(MSBuildProjectDirectory)/obj/$(MSBuildProjectFile).references')" >
+  <Target Name="PaketDisableDirectPack" AfterTargets="_IntermediatePack" BeforeTargets="GenerateNuspec" Condition="('$(IsPackable)' == '' Or '$(IsPackable)' == 'true') And Exists('$(PaketIntermediateOutputPath)/$(MSBuildProjectFile).references')" >
     <PropertyGroup>
       <ContinuePackingAfterGeneratingNuspec>false</ContinuePackingAfterGeneratingNuspec>
       <DetectedMSBuildVersion>$(MSBuildVersion)</DetectedMSBuildVersion>
@@ -227,10 +229,9 @@
     </PropertyGroup>
   </Target>
 
-  <Target Name="PaketOverrideNuspec" AfterTargets="GenerateNuspec" Condition="('$(IsPackable)' == '' Or '$(IsPackable)' == 'true') And Exists('$(MSBuildProjectDirectory)/obj/$(MSBuildProjectFile).references')" >
-
+  <Target Name="PaketOverrideNuspec" AfterTargets="GenerateNuspec" Condition="('$(IsPackable)' == '' Or '$(IsPackable)' == 'true') And Exists('$(PaketIntermediateOutputPath)/$(MSBuildProjectFile).references')" >
     <ItemGroup>
-      <_NuspecFilesNewLocation Include="$(BaseIntermediateOutputPath)$(Configuration)\*.nuspec"/>
+      <_NuspecFilesNewLocation Include="$(PaketIntermediateOutputPath)\$(Configuration)\*.nuspec"/>
       <MSBuildMajorVersion Include="$(DetectedMSBuildVersion.Replace(`-`, `.`).Split(`.`)[0])" />
       <MSBuildMinorVersion Include="$(DetectedMSBuildVersion.Replace(`-`, `.`).Split(`.`)[1])" />
     </ItemGroup>
@@ -246,8 +247,8 @@
       <UseMSBuild15_8_Pack Condition=" '$(NuGetToolVersion)' != '4.0.0' AND (! $(UseMSBuild15_9_Pack)) AND (! $(UseMSBuild16_0_Pack)) ">true</UseMSBuild15_8_Pack>
       <UseNuGet4_Pack>false</UseNuGet4_Pack>
       <UseNuGet4_Pack Condition=" (! $(UseMSBuild15_8_Pack)) AND (! $(UseMSBuild15_9_Pack)) AND (! $(UseMSBuild16_0_Pack)) ">true</UseNuGet4_Pack>
-      <AdjustedNuspecOutputPath>$(BaseIntermediateOutputPath)$(Configuration)</AdjustedNuspecOutputPath>
-      <AdjustedNuspecOutputPath Condition="@(_NuspecFilesNewLocation) == ''">$(BaseIntermediateOutputPath)</AdjustedNuspecOutputPath>
+      <AdjustedNuspecOutputPath>$(PaketIntermediateOutputPath)\$(Configuration)</AdjustedNuspecOutputPath>
+      <AdjustedNuspecOutputPath Condition="@(_NuspecFilesNewLocation) == ''">$(PaketIntermediateOutputPath)</AdjustedNuspecOutputPath>
     </PropertyGroup>
 
     <ItemGroup>
diff --git a/src/BioFSharp.IO/GFF3.fs b/src/BioFSharp.IO/GFF3.fs
index f5db1ed7..67d0c406 100644
--- a/src/BioFSharp.IO/GFF3.fs
+++ b/src/BioFSharp.IO/GFF3.fs
@@ -325,7 +325,7 @@ module GFF3 =
         toString
 
     ///writesOrAppends GFF lines to file. Hint: Use id as converter if no FASTA sequence is included.
-    let writeOrAppend (input : seq<GFFLine<#seq<'a>>>) converter path =
+    let writeOrAppend converter path (input : seq<GFFLine<#seq<'a>>>) =
         toString converter input
         |> Seq.writeOrAppend path
         printfn "Writing is finished! Path: %s" path
@@ -337,7 +337,7 @@ module GFF3 =
         printfn "Writing is finished! Path: %s" path
 
     ///if a FastA sequence is included this function searches the features corresponding sequence
-    let getSequence (gFFFile : seq<GFFLine<#seq<'a>>>) (cDSfeature:GFFEntry)= 
+    let getSequence (cDSfeature:GFFEntry) (gFFFile : seq<GFFLine<#seq<'a>>>) = 
     
 //        let firstCDS = 
 //            let filteredGFFEntries = 

From aff8eff849deb1cca411faf3c640d53f6e410497 Mon Sep 17 00:00:00 2001
From: bvenn <venn@rhrk.uni-kl.de>
Date: Tue, 28 May 2019 09:03:39 +0200
Subject: [PATCH 70/74] fix Fasta.write add Fasta.writeAppend

---
 src/BioFSharp.IO/FastA.fs | 8 ++++++--
 1 file changed, 6 insertions(+), 2 deletions(-)

diff --git a/src/BioFSharp.IO/FastA.fs b/src/BioFSharp.IO/FastA.fs
index c5621e37..d277d59d 100644
--- a/src/BioFSharp.IO/FastA.fs
+++ b/src/BioFSharp.IO/FastA.fs
@@ -87,11 +87,15 @@ module FastA =
                                 sWriter.WriteLine(">" + i.Header)
                                 toChunks sWriter 80 i.Sequence) 
 
-    /// Writes FastaItem to file. Converter determines type of sequence by converting type -> char
+    /// Writes FastaItem to file. Converter determines type of sequence by converting type -> char. If file already exists the data is overwritten.
     let write (toString:'T -> char) (filePath:string) (data:seq<FastaItem<#seq<'T>>>) =
-        let file = new FileStream(filePath,FileMode.Append)
+        let file = new FileStream(filePath,FileMode.Create)
         writeToStreaam toString file data   
 
+    /// Writes FastaItem to file. Converter determines type of sequence by converting type -> char. If file already exists the data is appended.
+    let writeAndAppend (toString:'T -> char) (filePath:string) (data:seq<FastaItem<#seq<'T>>>) =
+        let file = new FileStream(filePath,FileMode.Append)
+        writeToStreaam toString file data   
 
     /// Converts FastaItem to string. Converter determines type of sequence by converting type -> char
     let toString (toString:'T -> char) (data:seq<FastaItem<#seq<'T>>>) =

From 43fadc6228b24229a38f499cd4049119b40558f3 Mon Sep 17 00:00:00 2001
From: bvenn <venn@rhrk.uni-kl.de>
Date: Tue, 28 May 2019 09:04:15 +0200
Subject: [PATCH 71/74] add confirmation prompt before executing releaseDocs
 target in build.fsx

---
 .paket/Paket.Restore.targets |  2 +-
 build.fsx                    | 35 +++++++++++++++++++++--------------
 2 files changed, 22 insertions(+), 15 deletions(-)

diff --git a/.paket/Paket.Restore.targets b/.paket/Paket.Restore.targets
index 0df24f94..818b4eca 100644
--- a/.paket/Paket.Restore.targets
+++ b/.paket/Paket.Restore.targets
@@ -252,7 +252,7 @@
     </PropertyGroup>
 
     <ItemGroup>
-      <_NuspecFiles Include="$(AdjustedNuspecOutputPath)\*.nuspec"/>
+      <_NuspecFiles Include="$(AdjustedNuspecOutputPath)\*.$(PackageVersion).nuspec"/>
     </ItemGroup>
 
     <Exec Command='$(PaketCommand) fix-nuspecs files "@(_NuspecFiles)" project-file "$(PaketProjectFile)" ' Condition="@(_NuspecFiles) != ''" />
diff --git a/build.fsx b/build.fsx
index a703d8c3..aea7b114 100644
--- a/build.fsx
+++ b/build.fsx
@@ -78,20 +78,23 @@ module TemporaryDocumentationHelpers =
 [<AutoOpen>]
 module MessagePrompts =
 
-     let prompt (msg:string) =
-      System.Console.Write(msg)
-      System.Console.ReadLine().Trim()
-      |> function | "" -> None | s -> Some s
-      |> Option.map (fun s -> s.Replace ("\"","\\\""))
-
-     let rec promptYesNo msg =
-      match prompt (sprintf "%s [Yn]: " msg) with
-      | Some "Y" | Some "y" -> true
-      | Some "N" | Some "n" -> false
-      | _ -> System.Console.WriteLine("Sorry, invalid answer"); promptYesNo msg
-
-     let releaseMsg = """This will stage all uncommitted changes, push them to the origin and bump the release version to the latest number in the RELEASE_NOTES.md file. 
-    Do you want to continue?"""
+    let prompt (msg:string) =
+        System.Console.Write(msg)
+        System.Console.ReadLine().Trim()
+        |> function | "" -> None | s -> Some s
+        |> Option.map (fun s -> s.Replace ("\"","\\\""))
+
+    let rec promptYesNo msg =
+        match prompt (sprintf "%s [Yn]: " msg) with
+        | Some "Y" | Some "y" -> true
+        | Some "N" | Some "n" -> false
+        | _ -> System.Console.WriteLine("Sorry, invalid answer"); promptYesNo msg
+
+    let releaseMsg = """This will stage all uncommitted changes, push them to the origin and bump the release version to the latest number in the RELEASE_NOTES.md file. 
+        Do you want to continue?"""
+
+    let releaseDocsMsg = """This will push the docs to gh-pages. Remember building the docs prior to this. Do you want to continue?"""
+
 // --------------------------------------------------------------------------------------
 // START TODO: Provide project-specific details below
 // --------------------------------------------------------------------------------------
@@ -530,6 +533,7 @@ Target.create "GitReleaseNuget" (fun _ ->
 //Confirmation Targets (Ugly because error is thrown. Maybe there is a better way on handling this using the cancellation tokens in the target context, but i was not able to figure that out)
 
 Target.create "ReleaseConfirmation" (fun _ -> match promptYesNo releaseMsg with | true -> () |_ -> failwith "Release canceled")
+Target.create "ReleaseDocsConfirmation" (fun _ -> match promptYesNo releaseDocsMsg with | true -> () |_ -> failwith "Release canceled")
 
 // --------------------------------------------------------------------------------------
 // Run all targets by default. Invoke 'build <Target>' to override
@@ -581,6 +585,9 @@ Target.create "Linux" ignore
 "GenerateDocs"
   ==> "ReleaseDocs"
 
+"ReleaseDocsConfirmation"
+  ==> "ReleaseDocs"
+
 "All"
   ==> "ReleaseLocal"
 

From a659496179cd754fbea2fe9ef4030544a35eb68b Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Thu, 30 May 2019 15:58:22 +0200
Subject: [PATCH 72/74] Add IntaRNA biocontainer API

---
 .paket/Paket.Restore.targets                  |   2 +-
 .../BioFSharp.BioTools.fsproj                 |   1 +
 src/BioFSharp.BioTools/IntaRNA.fs             | 306 ++++++++++++++++++
 3 files changed, 308 insertions(+), 1 deletion(-)
 create mode 100644 src/BioFSharp.BioTools/IntaRNA.fs

diff --git a/.paket/Paket.Restore.targets b/.paket/Paket.Restore.targets
index 818b4eca..0df24f94 100644
--- a/.paket/Paket.Restore.targets
+++ b/.paket/Paket.Restore.targets
@@ -252,7 +252,7 @@
     </PropertyGroup>
 
     <ItemGroup>
-      <_NuspecFiles Include="$(AdjustedNuspecOutputPath)\*.$(PackageVersion).nuspec"/>
+      <_NuspecFiles Include="$(AdjustedNuspecOutputPath)\*.nuspec"/>
     </ItemGroup>
 
     <Exec Command='$(PaketCommand) fix-nuspecs files "@(_NuspecFiles)" project-file "$(PaketProjectFile)" ' Condition="@(_NuspecFiles) != ''" />
diff --git a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
index 70891fdc..6fa10fb9 100644
--- a/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
+++ b/src/BioFSharp.BioTools/BioFSharp.BioTools.fsproj
@@ -24,6 +24,7 @@
     <Compile Include="FastP.fs" />
     <Compile Include="Hera.fs" />
     <Compile Include="HMMER.fs" />
+    <Compile Include="IntaRNA.fs" />
     <Compile Include="TargetP.fs" />
     <Compile Include="Tmhmm.fs" />
     <None Include="BioFSharp.BioTools.fsx" />
diff --git a/src/BioFSharp.BioTools/IntaRNA.fs b/src/BioFSharp.BioTools/IntaRNA.fs
new file mode 100644
index 00000000..1dfd7fa3
--- /dev/null
+++ b/src/BioFSharp.BioTools/IntaRNA.fs
@@ -0,0 +1,306 @@
+namespace BioFSharp.BioTools
+
+module IntaRNA =
+    
+    //TO-DO: add full argument support. Currently only basic arguments are wrapped.
+
+    open BioContainer
+    
+    
+        ///  -q [ --query ] arg           
+        ///
+        ///either an RNA sequence or the stream/file name from where to read the query sequences (shouldbe the shorter sequences to increaseefficiency); 
+        ///sequences have to use IUPACnucleotide encoding
+        type QueryInputOptions =
+            ///RNA sequence string
+            |RNASequence of string
+            ///stream/file name from where to read the query sequences
+            |File of string
+
+            static member make = function
+                |RNASequence s  -> ["-q"; s]
+                |File f         -> ["-q"; f]
+
+            static member makeWith (m:MountInfo) = 
+                let cPath p = (MountInfo.containerPathOf m p)
+                function
+                |RNASequence s  -> ["-q"; s]        
+                |File f         -> ["-q"; cPath f]  
+
+        ///  --qAcc arg (=C)              
+        ///
+        /// accessibility computation :
+        ///    'N' no accessibility contributions
+        ///    'C' computation of accessibilities
+        ///    'P' unpaired probabilities in RNAplfold format
+        ///   from --qAccFile
+        ///    'E' ED values in RNAplfold Pu-like format from
+        ///   --qAccFile
+        type QueryAcessibilityComputationTypeOptions =
+            ///'N' no accessibility contributions
+            |NoContributions
+            ///'C' computation of accessibilities
+            |Compute
+            ///'P' unpaired probabilities in RNAplfold format
+            |UnpairedFromFile
+            ///'E' ED values in RNAplfold Pu-like format from
+            |EDValuesFromFile
+
+            static member make = function
+                |NoContributions    -> ["--qAcc=N"]
+                |Compute            -> ["--qAcc=C"]
+                |UnpairedFromFile   -> ["--qAcc=P"]
+                |EDValuesFromFile   -> ["--qAcc=E"]
+
+
+        type QueryAcessibilityComputationOptions =
+
+            |QueryAcessibilityComputationType of QueryAcessibilityComputationTypeOptions
+
+            ///  --qAccW arg (=150)           accessibility computation : sliding window size
+            ///                               for query accessibility computation (arg in
+            ///                               range [0,99999]; 0 will use to the full sequence
+            ///                               length). Note, this also restricts the maximal
+            ///                               interaction length (see --qIntLenMax).
+
+            |SlidingWindowSize of int
+            ///  --qAccL arg (=100)           accessibility computation : maximal loop length
+            ///                               (base pair span) for query accessibility
+            ///                               computation (arg in range [0,99999]; 0 will use
+            ///                               to sliding window size 'qAccW')
+
+            |MaximalLoopLength of int
+
+            static member make = function
+                |QueryAcessibilityComputationType t ->  QueryAcessibilityComputationTypeOptions.make t
+                |SlidingWindowSize i                ->  [sprintf "--qAccW=%i" i]
+                |MaximalLoopLength i                ->  [sprintf "--qAccL=%i" i]
+    
+
+
+        type QueryOptions = 
+            |QueryInput of QueryInputOptions
+            |QueryAcessibilityComputation of QueryAcessibilityComputationOptions list
+
+            static member make = function
+                |QueryInput qi                      -> QueryInputOptions.make qi
+                |QueryAcessibilityComputation cList -> cList |> List.map QueryAcessibilityComputationOptions.make |> List.concat
+
+            static member makeWith (m:MountInfo) = 
+                let cPath p = (MountInfo.containerPathOf m p)
+                function        
+                |QueryInput qi                      -> (QueryInputOptions.makeWith m) qi
+                |QueryAcessibilityComputation cList -> cList |> List.map QueryAcessibilityComputationOptions.make |> List.concat
+
+
+
+        //Target:
+        //  -t [ --target ] arg          either an RNA sequence or the stream/file name
+        //                               from where to read the target sequences (should
+        //                               be the longer sequences to increase efficiency);
+        //                               use 'STDIN' to read from standard input stream;
+        //                               sequences have to use IUPAC nucleotide encoding
+
+        type TargetInputOptions =
+            |RNASequence of string
+            |File of string
+
+            static member make = function
+                |RNASequence s  -> ["-t"; s] 
+                |File f         -> ["-t"; f] 
+
+            static member makeWith (m:MountInfo) = 
+                let cPath p = (MountInfo.containerPathOf m p)
+                function
+                |RNASequence s  -> ["-t"; s]        
+                |File f         -> ["-t"; cPath f]  
+
+        //  --tAcc arg (=C)              accessibility computation :
+        //                                'N' no accessibility contributions
+        //                                'C' computation of accessibilities
+        //                                'P' unpaired probabilities in RNAplfold format
+        //                               from --tAccFile
+        //                                'E' ED values in RNAplfold Pu-like format from
+        //                               --tAccFile
+
+        type TargetAcessibilityComputationTypeOptions =
+            |NoContributions
+            |Compute
+            |UnpairedFromFile
+            |EDValuesFromFile
+
+            static member make = function
+                |NoContributions    -> ["--tAcc=N"]
+                |Compute            -> ["--tAcc=C"]
+                |UnpairedFromFile   -> ["--tAcc=P"]
+                |EDValuesFromFile   -> ["--tAcc=E"]
+
+        type TargetAcessibilityComputationOptions =
+            |TargetAcessibilityComputationType of TargetAcessibilityComputationTypeOptions
+
+            //  --tAccW arg (=150)           accessibility computation : sliding window size
+            //                               for query accessibility computation (arg in
+            //                               range [0,99999]; 0 will use the full sequence
+            //                               length) Note, this also restricts the maximal
+            //                               interaction length (see --tIntLenMax).
+            |SlidingWindowSize of int
+
+            //  --tAccL arg (=100)           accessibility computation : maximal loop size
+            //                               (base pair span) for query accessibility
+            //                               computation (arg in range [0,99999]; 0 will use
+            //                               the sliding window size 'tAccW')
+            |MaximalLoopLength of int
+
+            static member make = function
+                |TargetAcessibilityComputationType t ->  TargetAcessibilityComputationTypeOptions.make t
+                |SlidingWindowSize i                ->  [sprintf "--tAccW=%i" i]
+                |MaximalLoopLength i                ->  [sprintf "--tAccL=%i" i]
+
+
+
+        type TargetOptions = 
+            |TargetInput of TargetInputOptions
+            |TargetAcessibilityComputation of TargetAcessibilityComputationOptions list
+
+            static member make = function
+                |TargetInput ti                      -> TargetInputOptions.make ti
+                |TargetAcessibilityComputation cList -> cList |> List.map TargetAcessibilityComputationOptions.make |> List.concat
+
+            static member makeWith (m:MountInfo) = 
+                let cPath p = (MountInfo.containerPathOf m p)
+                function        
+                |TargetInput ti                      -> (TargetInputOptions.makeWith m) ti
+                |TargetAcessibilityComputation cList -> cList |> List.map TargetAcessibilityComputationOptions.make |> List.concat 
+
+
+        //Helix (only if --model=H):
+        type HelixOptions =
+            |Default
+            ///  --helixMinBP arg (=2)        minimal number of base pairs inside a helix (arg
+            ///                               in range [2,4])
+            |MinBP              of int
+            ///  --helixMaxBP arg (=10)       maximal number of base pairs inside a helix (arg
+            ///                               in range [2,20])
+            |MaxBP              of int
+            ///  --helixMaxIL arg (=0)        maximal size for each internal loop size in a
+            ///                               helix (arg in range [0,2]).
+            |MaxInternalLoop    of float
+            ///  --helixMaxED arg (=999)      maximal ED-value allowed (per sequence) during
+            ///                               helix computation (arg in range [-999,999]).
+            |MaxEDValue         of float
+            ///  --helixMaxE arg (=0)         maximal energy considered during helix
+            ///                               computation (arg in range [-999,999]).
+            |MaxEnergy          of float
+            ///  --helixWithED                if present, ED-values will be used within the
+            ///                               energy evaluation of a helix
+            |WithED             
+
+            static member make = function
+                |Default            ->[""]
+                |MinBP            i ->[sprintf "--helixMinBP=%i" i]
+                |MaxBP            i ->[sprintf "--helixMaxBP=%i" i]
+                |MaxInternalLoop  f ->[sprintf "--helixMaxIL=%f" f]
+                |MaxEDValue       f ->[sprintf "--helixMaxED=%f" f]
+                |MaxEnergy        f ->[sprintf "--helixMaxE=%f"  f]
+                |WithED             ->["--helixWithED"]
+
+        ///Interaction:
+        ///  -m [ --mode ] arg (=H)       prediction mode
+
+
+        type PredictionModeOptions =
+            ///'H' = heuristic (fast and low memory),
+            |Heuristic of HelixOptions list
+            ///'M' = exact and low memory
+            |ExactLowMemory
+            ///'E' = exact (high memory)
+            |Exact
+
+            static member make = function
+                |Heuristic hList->  ("--mode=H":: (hList |> List.map HelixOptions.make |> List.concat))
+                |ExactLowMemory ->  ["--mode=M"]
+                |Exact          ->  ["--mode=E"]
+
+
+
+        type SeedOptions = 
+            ///  --noSeed                     if present, no seed is enforced within the
+            ///                               predicted interactions
+            |NoSeed
+            ///  --seedTQ arg                 comma separated list of explicit seed base pair
+            ///                               encoding(s) in the format startTbpsT&startQbpsQ,
+            ///                               e.g. '3|||.|&7||.||', where startT/Q are the
+            ///                               indices of the 5' seed ends in target/query
+            ///                               sequence and 'bps' the dot-bar base pair
+            ///                               encodings. This disables all other seed
+            ///                               constraints and seed identification.
+            |SeedList of string
+            ///  --seedBP arg (=7)            number of inter-molecular base pairs within the
+            ///                               seed region (arg in range [2,20])
+            |BPAmount of int
+            ///  --seedMaxUP arg (=0)         maximal overall number (query+target) of
+            ///                               unpaired bases within the seed region (arg in
+            ///                               range [0,20])
+            |MaxUnpairedBases of int
+    
+            static member make = function
+                |NoSeed             -> ["--noSeed"]
+                |SeedList sL        -> [sprintf "--seedTQ=%s" sL    ]
+                |BPAmount i         -> [sprintf "--seedBP=%i" i     ]
+                |MaxUnpairedBases i -> [sprintf "--seedMaxUP=%i" i  ]
+
+        /// --outMode arg (=N)   
+        type OutputModeOptions = 
+            ///'N' normal output (ASCII char + energy),
+            |Normal
+            ///'D' detailed output (ASCII char + energy/position details),
+            |Detailed
+            ///'C' CSV output (see --outCsvCols),
+            |CSV
+
+            static member make = function
+                |Normal     -> ["--outMode=N"]
+                |Detailed   -> ["--outMode=D"]
+                |CSV        -> ["--outMode=C"]
+
+
+        ///Top level type for modelling basic command line arguments for IntaRNA
+        type IntaRNAParams =
+            | Query of QueryOptions list
+            | Target of TargetOptions list
+            | PredictionMode of PredictionModeOptions list
+            | Seed of SeedOptions list
+            | OutputMode of OutputModeOptions
+
+            static member makeCmd = function
+                | Query             qList -> qList |> List.map QueryOptions.make            |> List.concat 
+                | Target            tList -> tList |> List.map TargetOptions.make           |> List.concat 
+                | PredictionMode    pList -> pList |> List.map PredictionModeOptions.make   |> List.concat 
+                | Seed              sList -> sList |> List.map SeedOptions.make             |> List.concat 
+                | OutputMode        o     -> OutputModeOptions.make o
+
+            static member makeCmdWith (m:MountInfo) = 
+                let cPath p = (MountInfo.containerPathOf m p)
+                function
+                | Query             qList -> qList |> List.map (QueryOptions.makeWith m)    |> List.concat 
+                | Target            tList -> tList |> List.map (TargetOptions.makeWith m)   |> List.concat 
+                | PredictionMode    pList -> pList |> List.map PredictionModeOptions.make   |> List.concat 
+                | Seed              sList -> sList |> List.map SeedOptions.make             |> List.concat 
+                | OutputMode        o     -> OutputModeOptions.make o
+
+        ///
+        let runIntaRNAAsync (bcContext:BioContainer.BcContext) (opt:IntaRNAParams list) = 
+            let cmds = opt |> List.map (IntaRNAParams.makeCmdWith bcContext.Mount)
+            let tp = "IntaRNA"::(cmds |> List.concat)
+            printfn "starting process IntaRNA\r\nparameters:"
+            cmds |> List.iter (fun op -> printfn "\t%s" (String.concat " " op))
+
+            async {
+                let! res = BioContainer.execReturnAsync bcContext tp
+                return res
+            }
+
+        ///Runs IntaRNA with the given the input parameters in a container specified by the bcContext
+        let runIntaRNA (bcContext:BioContainer.BcContext) (opt:IntaRNAParams list) = 
+            runIntaRNAAsync bcContext opt
+            |> Async.RunSynchronously
\ No newline at end of file

From 20f8973ea717208627ef5a7ea0b72cbaecb4103c Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Timo=20M=C3=BChlhaus?= <muehlhaus@bio.uni-kl.de>
Date: Thu, 30 May 2019 16:15:22 +0200
Subject: [PATCH 73/74] Fix in BioContainerIO.tarOfStream() - Entry closed at
 '32768' ...

---
 .paket/Paket.Restore.targets             | 2 +-
 src/BioFSharp.BioTools/BioContainerIO.fs | 1 +
 2 files changed, 2 insertions(+), 1 deletion(-)

diff --git a/.paket/Paket.Restore.targets b/.paket/Paket.Restore.targets
index 818b4eca..0df24f94 100644
--- a/.paket/Paket.Restore.targets
+++ b/.paket/Paket.Restore.targets
@@ -252,7 +252,7 @@
     </PropertyGroup>
 
     <ItemGroup>
-      <_NuspecFiles Include="$(AdjustedNuspecOutputPath)\*.$(PackageVersion).nuspec"/>
+      <_NuspecFiles Include="$(AdjustedNuspecOutputPath)\*.nuspec"/>
     </ItemGroup>
 
     <Exec Command='$(PaketCommand) fix-nuspecs files "@(_NuspecFiles)" project-file "$(PaketProjectFile)" ' Condition="@(_NuspecFiles) != ''" />
diff --git a/src/BioFSharp.BioTools/BioContainerIO.fs b/src/BioFSharp.BioTools/BioContainerIO.fs
index 773edec1..0be7c35f 100644
--- a/src/BioFSharp.BioTools/BioContainerIO.fs
+++ b/src/BioFSharp.BioTools/BioContainerIO.fs
@@ -68,6 +68,7 @@ module BioContainerIO =
                 tarOutputStream.CloseEntry()
             else
                 tarOutputStream.Write(localBuffer, 0, numRead)
+                loop ()
     
         loop ()
         tarOutputStream.IsStreamOwner <- false

From 11e22ad5ba379059b90c254541eec951637d2f97 Mon Sep 17 00:00:00 2001
From: Kevin Schneider <kevin-schneider@mutagene.de>
Date: Thu, 30 May 2019 16:49:02 +0200
Subject: [PATCH 74/74] Add Release notes for version 0.1.0

---
 RELEASE_NOTES.md                       | 35 ++++++++++++++++++++++++++
 docsrc/content/release-notes.md        | 35 ++++++++++++++++++++++++++
 src/BioFSharp.BioDB/AssemblyInfo.fs    |  8 +++---
 src/BioFSharp.BioTools/AssemblyInfo.fs |  8 +++---
 src/BioFSharp.IO/AssemblyInfo.fs       |  8 +++---
 src/BioFSharp.ImgP/AssemblyInfo.fs     |  8 +++---
 src/BioFSharp.ML/AssemblyInfo.fs       |  8 +++---
 src/BioFSharp.Parallel/AssemblyInfo.fs |  8 +++---
 src/BioFSharp.Stats/AssemblyInfo.fs    |  8 +++---
 src/BioFSharp.Vis/AssemblyInfo.fs      |  8 +++---
 src/BioFSharp/AssemblyInfo.fs          |  8 +++---
 11 files changed, 106 insertions(+), 36 deletions(-)

diff --git a/RELEASE_NOTES.md b/RELEASE_NOTES.md
index e587d1a4..bb6fa510 100644
--- a/RELEASE_NOTES.md
+++ b/RELEASE_NOTES.md
@@ -1,3 +1,38 @@
+#### 0.1.0 - Thursday, May 30, 2019
+Several bugfixes and additions to multiple sub projects:
+
+* **BioFSharp** (core):
+    * Additional functionality:
+      * [GravyScore](https://github.com/CSBiology/BioFSharp/commit/209c3497e3cdb1db56a0675e0f2a76634a6dbe7a) (Grand Average of Hydropathy) as additional amino acid property
+
+* **BioFSharp.IO**:
+    * Additional functionality:
+      * [GAF Parser](https://github.com/CSBiology/BioFSharp/commit/cbba6a41a9b239e26467f32048aaec3335373faf) for GO Annotation file format: [Gene Association File](http://geneontology.org/docs/go-annotation-file-gaf-format-2.0/)
+      * [Uniprot style Fasta header parser](https://github.com/CSBiology/BioFSharp/commit/f2a16aaa2456b0c431f6d50d0f78a12834671e97)
+      * [FastA to GFF3 converter functions](https://github.com/CSBiology/BioFSharp/commit/2cdd3537398040e1508736bd734b22a67a7c46e7)
+      * [GFF3 Pretty Printer](https://github.com/CSBiology/BioFSharp/commit/eaaa59fbd382721e75fbb9c6558b0ba2ff6afb00) 
+
+    * BugFixes:
+      * [Fix OboParser](https://github.com/CSBiology/BioFSharp/commit/0354c9c13e7a4692f2ab61b80ef86ac8f5bd83c3) just taking the last occurence of the alt_id keyword and discards previous ones.
+      * Fix [Fasta](https://github.com/CSBiology/BioFSharp/commit/aff8eff849deb1cca411faf3c640d53f6e410497) and [GFF3](https://github.com/CSBiology/BioFSharp/commit/d0f059ab899c715a37b7f50318292c8a81f18dd9) writers appending to files instead of recreating
+
+* **BioFSharp.BioTools**:
+    * Additional functionality:
+      * [TMHMM biocontainer API wrapper](https://github.com/CSBiology/BioFSharp/commit/f11cb122df29ccaa0809d3c3c951294a1b645e0f) ([TMHMM](http://www.cbs.dtu.dk/services/TMHMM/) 2.0c predicts transmembrane helices in proteins)
+      * [FastP and Hera biocontainer API wrapper](https://github.com/CSBiology/BioFSharp/commit/28b7654d57824bcdfdb8bae16af2f0f706ed60ad)
+      * [IntaRNA biocontainer API wrapper](https://github.com/CSBiology/BioFSharp/commit/a659496179cd754fbea2fe9ef4030544a35eb68b) ([IntaRNA](https://github.com/BackofenLab/IntaRNA) is a tool for prediction of various nucleotide interactions)
+
+    * BugFixes:
+      * Fix Stream entry closed error in [BioContainer.tarOfStream()](https://github.com/CSBiology/BioFSharp/commit/20f8973ea717208627ef5a7ea0b72cbaecb4103c)
+
+* **BioFSharp.ImgP**:
+    * Additional functionality:
+      * [update 3DCWT correlation calculation to loop](https://github.com/CSBiology/BioFSharp/commit/0b4ffe93755d915da64f4231199b0ec54d4d6c4d)
+
+    * Bugfixes:
+      * [fix height adjustment in ricker](https://github.com/CSBiology/BioFSharp/commit/abab82be1ac9fa0c540acfb5f3ccc6bd5143df1f)
+      * [fix Ricker values for discrete time points](https://github.com/CSBiology/BioFSharp/commit/2bb6bb2b67ea43df2d9fe970bd1445e568df53d4)
+
 #### 0.0.16 - Thursday, March 7, 2019
  * Fix template files for all nuget packages: 
    * use correct paths for binaries
diff --git a/docsrc/content/release-notes.md b/docsrc/content/release-notes.md
index e587d1a4..bb6fa510 100644
--- a/docsrc/content/release-notes.md
+++ b/docsrc/content/release-notes.md
@@ -1,3 +1,38 @@
+#### 0.1.0 - Thursday, May 30, 2019
+Several bugfixes and additions to multiple sub projects:
+
+* **BioFSharp** (core):
+    * Additional functionality:
+      * [GravyScore](https://github.com/CSBiology/BioFSharp/commit/209c3497e3cdb1db56a0675e0f2a76634a6dbe7a) (Grand Average of Hydropathy) as additional amino acid property
+
+* **BioFSharp.IO**:
+    * Additional functionality:
+      * [GAF Parser](https://github.com/CSBiology/BioFSharp/commit/cbba6a41a9b239e26467f32048aaec3335373faf) for GO Annotation file format: [Gene Association File](http://geneontology.org/docs/go-annotation-file-gaf-format-2.0/)
+      * [Uniprot style Fasta header parser](https://github.com/CSBiology/BioFSharp/commit/f2a16aaa2456b0c431f6d50d0f78a12834671e97)
+      * [FastA to GFF3 converter functions](https://github.com/CSBiology/BioFSharp/commit/2cdd3537398040e1508736bd734b22a67a7c46e7)
+      * [GFF3 Pretty Printer](https://github.com/CSBiology/BioFSharp/commit/eaaa59fbd382721e75fbb9c6558b0ba2ff6afb00) 
+
+    * BugFixes:
+      * [Fix OboParser](https://github.com/CSBiology/BioFSharp/commit/0354c9c13e7a4692f2ab61b80ef86ac8f5bd83c3) just taking the last occurence of the alt_id keyword and discards previous ones.
+      * Fix [Fasta](https://github.com/CSBiology/BioFSharp/commit/aff8eff849deb1cca411faf3c640d53f6e410497) and [GFF3](https://github.com/CSBiology/BioFSharp/commit/d0f059ab899c715a37b7f50318292c8a81f18dd9) writers appending to files instead of recreating
+
+* **BioFSharp.BioTools**:
+    * Additional functionality:
+      * [TMHMM biocontainer API wrapper](https://github.com/CSBiology/BioFSharp/commit/f11cb122df29ccaa0809d3c3c951294a1b645e0f) ([TMHMM](http://www.cbs.dtu.dk/services/TMHMM/) 2.0c predicts transmembrane helices in proteins)
+      * [FastP and Hera biocontainer API wrapper](https://github.com/CSBiology/BioFSharp/commit/28b7654d57824bcdfdb8bae16af2f0f706ed60ad)
+      * [IntaRNA biocontainer API wrapper](https://github.com/CSBiology/BioFSharp/commit/a659496179cd754fbea2fe9ef4030544a35eb68b) ([IntaRNA](https://github.com/BackofenLab/IntaRNA) is a tool for prediction of various nucleotide interactions)
+
+    * BugFixes:
+      * Fix Stream entry closed error in [BioContainer.tarOfStream()](https://github.com/CSBiology/BioFSharp/commit/20f8973ea717208627ef5a7ea0b72cbaecb4103c)
+
+* **BioFSharp.ImgP**:
+    * Additional functionality:
+      * [update 3DCWT correlation calculation to loop](https://github.com/CSBiology/BioFSharp/commit/0b4ffe93755d915da64f4231199b0ec54d4d6c4d)
+
+    * Bugfixes:
+      * [fix height adjustment in ricker](https://github.com/CSBiology/BioFSharp/commit/abab82be1ac9fa0c540acfb5f3ccc6bd5143df1f)
+      * [fix Ricker values for discrete time points](https://github.com/CSBiology/BioFSharp/commit/2bb6bb2b67ea43df2d9fe970bd1445e568df53d4)
+
 #### 0.0.16 - Thursday, March 7, 2019
  * Fix template files for all nuget packages: 
    * use correct paths for binaries
diff --git a/src/BioFSharp.BioDB/AssemblyInfo.fs b/src/BioFSharp.BioDB/AssemblyInfo.fs
index ea04faf1..0357f92e 100644
--- a/src/BioFSharp.BioDB/AssemblyInfo.fs
+++ b/src/BioFSharp.BioDB/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.BioDB")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.16")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.16")>]
+[<assembly: AssemblyVersionAttribute("0.1.0")>]
+[<assembly: AssemblyFileVersionAttribute("0.1.0")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.BioDB"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.16"
-    let [<Literal>] AssemblyFileVersion = "0.0.16"
+    let [<Literal>] AssemblyVersion = "0.1.0"
+    let [<Literal>] AssemblyFileVersion = "0.1.0"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.BioTools/AssemblyInfo.fs b/src/BioFSharp.BioTools/AssemblyInfo.fs
index 311ed633..851e6769 100644
--- a/src/BioFSharp.BioTools/AssemblyInfo.fs
+++ b/src/BioFSharp.BioTools/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.BioTools")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.16")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.16")>]
+[<assembly: AssemblyVersionAttribute("0.1.0")>]
+[<assembly: AssemblyFileVersionAttribute("0.1.0")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.BioTools"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.16"
-    let [<Literal>] AssemblyFileVersion = "0.0.16"
+    let [<Literal>] AssemblyVersion = "0.1.0"
+    let [<Literal>] AssemblyFileVersion = "0.1.0"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.IO/AssemblyInfo.fs b/src/BioFSharp.IO/AssemblyInfo.fs
index 7b7630e9..4b40b2cc 100644
--- a/src/BioFSharp.IO/AssemblyInfo.fs
+++ b/src/BioFSharp.IO/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.IO")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.16")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.16")>]
+[<assembly: AssemblyVersionAttribute("0.1.0")>]
+[<assembly: AssemblyFileVersionAttribute("0.1.0")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.IO"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.16"
-    let [<Literal>] AssemblyFileVersion = "0.0.16"
+    let [<Literal>] AssemblyVersion = "0.1.0"
+    let [<Literal>] AssemblyFileVersion = "0.1.0"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.ImgP/AssemblyInfo.fs b/src/BioFSharp.ImgP/AssemblyInfo.fs
index 9947b313..d5ac9ce5 100644
--- a/src/BioFSharp.ImgP/AssemblyInfo.fs
+++ b/src/BioFSharp.ImgP/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.ImgP")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.16")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.16")>]
+[<assembly: AssemblyVersionAttribute("0.1.0")>]
+[<assembly: AssemblyFileVersionAttribute("0.1.0")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.ImgP"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.16"
-    let [<Literal>] AssemblyFileVersion = "0.0.16"
+    let [<Literal>] AssemblyVersion = "0.1.0"
+    let [<Literal>] AssemblyFileVersion = "0.1.0"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.ML/AssemblyInfo.fs b/src/BioFSharp.ML/AssemblyInfo.fs
index db231778..cd98b6ee 100644
--- a/src/BioFSharp.ML/AssemblyInfo.fs
+++ b/src/BioFSharp.ML/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.ML")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.16")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.16")>]
+[<assembly: AssemblyVersionAttribute("0.1.0")>]
+[<assembly: AssemblyFileVersionAttribute("0.1.0")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.ML"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.16"
-    let [<Literal>] AssemblyFileVersion = "0.0.16"
+    let [<Literal>] AssemblyVersion = "0.1.0"
+    let [<Literal>] AssemblyFileVersion = "0.1.0"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.Parallel/AssemblyInfo.fs b/src/BioFSharp.Parallel/AssemblyInfo.fs
index b80d364c..1e01fd93 100644
--- a/src/BioFSharp.Parallel/AssemblyInfo.fs
+++ b/src/BioFSharp.Parallel/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.Parallel")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.16")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.16")>]
+[<assembly: AssemblyVersionAttribute("0.1.0")>]
+[<assembly: AssemblyFileVersionAttribute("0.1.0")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.Parallel"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.16"
-    let [<Literal>] AssemblyFileVersion = "0.0.16"
+    let [<Literal>] AssemblyVersion = "0.1.0"
+    let [<Literal>] AssemblyFileVersion = "0.1.0"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.Stats/AssemblyInfo.fs b/src/BioFSharp.Stats/AssemblyInfo.fs
index a60c08c0..5b99211f 100644
--- a/src/BioFSharp.Stats/AssemblyInfo.fs
+++ b/src/BioFSharp.Stats/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.Stats")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.16")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.16")>]
+[<assembly: AssemblyVersionAttribute("0.1.0")>]
+[<assembly: AssemblyFileVersionAttribute("0.1.0")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.Stats"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.16"
-    let [<Literal>] AssemblyFileVersion = "0.0.16"
+    let [<Literal>] AssemblyVersion = "0.1.0"
+    let [<Literal>] AssemblyFileVersion = "0.1.0"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp.Vis/AssemblyInfo.fs b/src/BioFSharp.Vis/AssemblyInfo.fs
index 88f4109c..f91abe52 100644
--- a/src/BioFSharp.Vis/AssemblyInfo.fs
+++ b/src/BioFSharp.Vis/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp.Vis")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.16")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.16")>]
+[<assembly: AssemblyVersionAttribute("0.1.0")>]
+[<assembly: AssemblyFileVersionAttribute("0.1.0")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp.Vis"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.16"
-    let [<Literal>] AssemblyFileVersion = "0.0.16"
+    let [<Literal>] AssemblyVersion = "0.1.0"
+    let [<Literal>] AssemblyFileVersion = "0.1.0"
     let [<Literal>] AssemblyConfiguration = "Release"
diff --git a/src/BioFSharp/AssemblyInfo.fs b/src/BioFSharp/AssemblyInfo.fs
index 277ae624..0b57be74 100644
--- a/src/BioFSharp/AssemblyInfo.fs
+++ b/src/BioFSharp/AssemblyInfo.fs
@@ -5,8 +5,8 @@ open System.Reflection
 [<assembly: AssemblyTitleAttribute("BioFSharp")>]
 [<assembly: AssemblyProductAttribute("BioFSharp")>]
 [<assembly: AssemblyDescriptionAttribute("An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>")>]
-[<assembly: AssemblyVersionAttribute("0.0.16")>]
-[<assembly: AssemblyFileVersionAttribute("0.0.16")>]
+[<assembly: AssemblyVersionAttribute("0.1.0")>]
+[<assembly: AssemblyFileVersionAttribute("0.1.0")>]
 [<assembly: AssemblyConfigurationAttribute("Release")>]
 do ()
 
@@ -14,6 +14,6 @@ module internal AssemblyVersionInformation =
     let [<Literal>] AssemblyTitle = "BioFSharp"
     let [<Literal>] AssemblyProduct = "BioFSharp"
     let [<Literal>] AssemblyDescription = "An open source bioinformatics toolbox written in F#. <https://csbiology.github.io/BioFSharp/>"
-    let [<Literal>] AssemblyVersion = "0.0.16"
-    let [<Literal>] AssemblyFileVersion = "0.0.16"
+    let [<Literal>] AssemblyVersion = "0.1.0"
+    let [<Literal>] AssemblyFileVersion = "0.1.0"
     let [<Literal>] AssemblyConfiguration = "Release"