bugs in postprocessing, tests

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)
 

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
+
+
+