check_ligand_exception

check_ligand_exception(mol, metal_coordinating_indices)

Corrects formal charges and bonds for molecular exceptions.

Exceptions include carbon monoxide and hydrazoic acid molecules. These molecules cannot be sanitized in RDKit as the connectivity does not align with RDKit’s expectations.

All exceptions returned by this function are L-type ligands

Parameters:

• mol (rdkit.Chem.rdchem.Mol) – RDKit molecule

• metal_coordinating_indices (list[int]) – Ligand molecule index of atom that was connected to the metal

Returns:

• mol (rdkit.Chem.rdchem.Mol) – Resulting molecule, or None if the molecule is not an exception.

• metal_connected_orig_indices (list[int]) – Original index of atom that was connected to the metal