diff --git a/open_combind/dock/postprocessing.py b/open_combind/dock/postprocessing.py index 401e89a..910acc5 100644 --- a/open_combind/dock/postprocessing.py +++ b/open_combind/dock/postprocessing.py @@ -75,8 +75,8 @@ def parse_args(): def main(): args = parse_args() - sorted_mols = coalese_poses(args.DOCKED_POSES, args.coalesced, args.sort_by, - args.filter_RMSD, args.no_reverse) + sorted_mols = coalesce_poses(args.DOCKED_POSES, sort_by=args.sort_by, + filter_RMSD=args.filter_RMSD, reverse=args.no_reverse) write_poses(sorted_mols, args.coalesced) diff --git a/open_combind/tests/test_postprocessing.py b/open_combind/tests/test_postprocessing.py new file mode 100644 index 0000000..fd3d1a3 --- /dev/null +++ b/open_combind/tests/test_postprocessing.py @@ -0,0 +1,36 @@ +import pytest +from open_combind.dock.postprocessing import coalesce_poses, write_poses +from rdkit.Chem import ForwardSDMolSupplier + +def test_coalesce_poses(): + sort_file = "open_combind/tests/test_sort.sdf" + sorted_poses = coalesce_poses(sort_file) + assert len(sorted_poses) == 40 + last_score = 1.1 + for pose in sorted_poses: + assert float(pose.GetProp("CNNscore")) <= last_score + last_score = float(pose.GetProp("CNNscore")) + + sort_files = [sort_file, "open_combind/tests/test_sort_1.sdf"] + sorted_poses = coalesce_poses(sort_files) + assert len(sorted_poses) == 80 + last_score = 1.1 + for pose in sorted_poses: + assert float(pose.GetProp("CNNscore")) <= last_score + last_score = float(pose.GetProp("CNNscore")) + +def test_write_poses(): + sort_file = "open_combind/tests/test_sort.sdf" + sorted_poses = coalesce_poses(sort_file) + for p in sorted_poses: + assert p is not None + write_poses(sorted_poses, "open_combind/tests/test_write.sdf.gz") + with fileinput.hook_compressed("open_combind/tests/test_write.sdf.gz") as f: + supplier = ForwardSDMolSupplier(f) + count = 0 + for mol in supplier: + count += 1 + assert count == 40 + + + diff --git a/open_combind/tests/test_sort.sdf 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