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ReactionMechanismGenerator · Oct 28, 2024 · 3a55c4d · 3a55c4d
1 parent 0c6d367
commit 3a55c4d
Showing 1 changed file with 5 additions and 1 deletion.
diff --git a/arc/species/converter.py b/arc/species/converter.py
@@ -1446,7 +1446,11 @@ def molecules_from_xyz(xyz: Optional[Union[dict, str]],
                 atom.radical_electrons = 0
 
     if mol_bo is None and mol_s1_updated is not None and original_molecule is not None:
-        mol_bo = add_bond_order_to_s_mol(mol_s1_updated, original_molecule)
+        try:
+            mol_bo = add_bond_order_to_s_mol(mol_s1_updated, original_molecule)
+        except SanitizationError:
+            logger.warning(f'Could not add bond orders to {mol_s1_updated.copy(deep=True).to_smiles()}!')
+            return mol_s1_updated, None
 
     return mol_s1_updated, mol_bo