Update chemutils.py: Added clearAromaticFlags=True to get_mol

Fixing reported error: wengong-jin#24 rdkit.Chem.rdchem.KekulizeException: Can't kekulize mol. Unkekulized atoms: 4 5 6 7 18
bsaldivaremc2 · Jul 10, 2023 · e49d2bd · e49d2bd
1 parent 782dccf
commit e49d2bd
Showing 1 changed file with 1 addition and 1 deletion.
diff --git a/hgraph/chemutils.py b/hgraph/chemutils.py
@@ -14,7 +14,7 @@ def set_atommap(mol, num=0):
 
 def get_mol(smiles):
     mol = Chem.MolFromSmiles(smiles)
-    if mol is not None: Chem.Kekulize(mol)
+    if mol is not None: Chem.Kekulize(mol,clearAromaticFlags=True)
     return mol
 
 def get_smiles(mol):