Update src/chemenv/tools/cheminformatics.py

ur-whitelab · Feb 17, 2025 · 456d484 · 456d484
1 parent f8fd4c8
commit 456d484
Showing 1 changed file with 1 addition and 0 deletions.
diff --git a/src/chemenv/tools/cheminformatics.py b/src/chemenv/tools/cheminformatics.py
@@ -161,6 +161,7 @@ def _get_number_atoms(smiles: str) -> int:
         mol = Chem.MolFromSmiles(smiles)
         if mol is None:
             raise ValueError("Invalid SMILES string")
+        mol = Chem.AddHs(mol)
         return mol.GetNumAtoms()
     except Exception as e:
         raise ValueError(f"Invalid SMILES string: {e}")