def indigo_atom_map_reaction(rxn_smiles: str,
timeout_period: int,
existing_mapping="discard",
verbose=False):
try:
# Instantiate the Indigo class object and set the timeout period.
indigo_mapper = Indigo()
indigo_mapper.setOption("aam-timeout", timeout_period)
# Return the atom mapping of the reaction SMILES string.
rxn = indigo_mapper.loadReaction(rxn_smiles)
rxn.automap(existing_mapping)
return rxn.smiles()
# If an exception occurs for any reason, print the message if indicated, and return None.
except Exception as exception:
if verbose:
print(
"Exception occured during atom mapping of the reaction SMILES. Detailed message: {}"
.format(exception))
return None
