From f4c149da8fa3c8d53a02494fc5dc223adfee48a2 Mon Sep 17 00:00:00 2001 From: doublylinkedlist Date: Fri, 8 Dec 2023 09:27:32 -0600 Subject: [PATCH] Update assemble.py --- mofa/assemble.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/mofa/assemble.py b/mofa/assemble.py index da6a2115..d01f6654 100644 --- a/mofa/assemble.py +++ b/mofa/assemble.py @@ -436,11 +436,11 @@ def assemble_PillarPaddle_pcuMOF_multiProc(inputDict): def testPillarMOF(): linker_base = "inferred_linkers/molGAN-batch512-Linkers" linker_folders = os.listdir(linker_base) - chosen_linker_folders = [os.path.join(linker_base, x) for x in linker_folders[0:3]] - - COOLinkers = [os.path.join(chosen_linker_folders[0], y) for y in os.listdir(chosen_linker_folders[0]) if y.endswith(".xyz") and y.startswith( - "linker-COO")] + [os.path.join(chosen_linker_folders[1], y) for y in os.listdir(chosen_linker_folders[1]) if y.endswith(".xyz") and y.startswith("linker-COO")] - PillarLinker = [os.path.join(chosen_linker_folders[2], y) for y in os.listdir(chosen_linker_folders[2]) + # chosen_linker_folders + clf = [os.path.join(linker_base, x) for x in linker_folders[0:3]] + COOLinkers = [os.path.join(clf[0], y) for y in os.listdir(clf[0]) if y.endswith(".xyz") and y.startswith( + "linker-COO")] + [os.path.join(clf[1], y) for y in os.listdir(clf[1]) if y.endswith(".xyz") and y.startswith("linker-COO")] + PillarLinker = [os.path.join(clf[2], y) for y in os.listdir(clf[2]) if y.endswith(".xyz") and y.startswith("linker-") and "COO" not in y][0] nodePath = "nodes/zinc_paddle_pillar.xyz"