Merge pull request #21 from son-ha-264/main

Fixed a bug in Standardize script
EBjerrum · Nov 6, 2022 · 58b0226 · 58b0226
2 parents d175c61 + 62c98e3
commit 58b0226
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/scikit_mol/standardizer.py b/scikit_mol/standardizer.py
@@ -29,6 +29,8 @@ def transform(self, X):
             if self.neutralize:
                 uncharger = rdMolStandardize.Uncharger()
                 uncharged_parent_clean_mol = uncharger.uncharge(parent_clean_mol)
+            else:
+                uncharged_parent_clean_mol = parent_clean_mol
             # Add to final list
             arr.append(uncharged_parent_clean_mol)