fix:write sdf set prop key name err

dptech-corp · Mar 9, 2024 · 5c37f63 · zhengh96 · Mar 9, 2024 · 5c37f63
1 parent 08a1a38
commit 5c37f63
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Showing 3 changed files with 290 additions and 1,332 deletions.
diff --git a/unidock_tools/src/unidock_tools/application/unidock_pipeline.py b/unidock_tools/src/unidock_tools/application/unidock_pipeline.py
@@ -257,6 +257,7 @@ def main(args: dict):
         batch_size=int(args["batch_size"]),
         score_only=bool(args["score_only"]),
         local_only=bool(args["local_only"]),
+        props_list=["fragInfo", "torsionInfo", "atomInfo"],
     )
     runner.save_results(save_dir=savedir)
     end_time = time.time()

diff --git a/unidock_tools/src/unidock_tools/utils/rdkit_helper.py b/unidock_tools/src/unidock_tools/utils/rdkit_helper.py
@@ -37,7 +37,7 @@ def set_properties(mol: Chem.Mol, properties: dict):
             elif isinstance(value, float):
                 mol.SetDoubleProp(key, value)
             else:
-                mol.SetProp(value, str(value))
+                mol.SetProp(key, str(value))
         except:
             logging.warning(f"set property {key} err: {traceback.format_exc()}")