From 3a55c4d3e41ecb2c81f80001a7117e440f6b93c0 Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Mon, 28 Oct 2024 10:16:41 +0200 Subject: [PATCH] f c --- arc/species/converter.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/arc/species/converter.py b/arc/species/converter.py index 856d6ca2c5..149843f0b4 100644 --- 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