diff --git a/env/deeprank2-docker.yml b/env/deeprank2-docker.yml new file mode 100644 index 00000000..0bb555d4 --- /dev/null +++ b/env/deeprank2-docker.yml @@ -0,0 +1,44 @@ +name: deeprank2 +channels: + - pytorch + - pyg + - bioconda + - defaults + - conda-forge + - sbl +dependencies: + - python==3.10 + - pip>=23.3 + - notebook>=7.0.6 + - sbl::libcifpp>=5.1.0 + - sbl::dssp>=4.2.2.1 + - msms>=2.6.1 + - markov_clustering>=0.0.6 + - pytorch=2.1.1 + - torchvision>=0.16.1 + - torchaudio>=2.1.1 + - cpuonly>=2.0 + - pyg>=2.4.0 + - pytorch-scatter>=2.1.2 + - pytorch-sparse>=0.6.18 + - pytorch-cluster>=1.6.3 + - pytorch-spline-conv>=1.2.2 + - tables>=3.8.0 + - numpy>=1.21.5 + - scipy>=1.11.2 + - h5py>=3.6.0 + - networkx>=2.6.3 + - matplotlib>=3.5.1 + - scikit-learn>=1.0.2 + - chart-studio>=1.1.0 + - biopython>=1.81 + - python-louvain>=0.16 + - tqdm>=4.63.0 + - freesasa>=2.1.0 + - tensorboard>=0.9.0 + - protobuf>=3.20.1 + - ruff>=0.1.13 + - dill>=0.3.8 + - pyarrow>=15.0.0 + - pip: + - --requirement requirements-docker.txt diff --git a/env/deeprank2-py310.yml b/env/deeprank2.yml similarity index 97% rename from env/deeprank2-py310.yml rename to env/deeprank2.yml index 4a2a7cb0..d307ba81 100644 --- a/env/deeprank2-py310.yml +++ b/env/deeprank2.yml @@ -7,7 +7,6 @@ channels: - conda-forge - sbl dependencies: - - python==3.10 - pip>=23.3 - notebook>=7.0.6 - sbl::libcifpp>=5.1.0 diff --git a/env/requirements-docker.txt b/env/requirements-docker.txt new file mode 100644 index 00000000..d7027d55 --- /dev/null +++ b/env/requirements-docker.txt @@ -0,0 +1,2 @@ +pdb2sql>=0.5.1 +deeprank2>=3.0.0 \ No newline at end of file