update

KeenThera · Jul 15, 2022 · df51bd1 · df51bd1
1 parent 2b1bd67
commit df51bd1
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/secse/evaluate/docking.py b/secse/evaluate/docking.py
@@ -63,6 +63,7 @@ def check_mols(workdir, program):
             except ValueError:
                 print("Failed check: ", i)
                 continue
+            new = Chem.AddHs(new, addCoords=True)
             Chem.MolToMolFile(new, sdf_path)
             if program == 0:
                 with open(pdb_path, "r") as pdb: