linchemin.cheminfo.atom_mapping.perform_atom_mapping¶

linchemin.cheminfo.atom_mapping.perform_atom_mapping(reactions_list: List[dict], mapper_name: str) → MappingOutput[source]¶

To map a list of reaction smiles

Parameters:¶

reactions_list: List[dict]: The list of dictionaries with the reaction strings to be mapped in the form [{‘query_id’: n, ‘input_string’: s}]
mapper_name: str: the name of the mapper to be used.

Returns:¶

mapped reactions: MappingOutput: Its attributes contain (i) the mapped reaction strings (ii) the reaction strings that remained unmapped

Raises:¶

UnavailableMapper: if the selected mapper is not available

Example:¶

>>> reactions = [{'query_id': 0, 'input_string': 'CN.CC(O)=O>O>CNC(C)=O'},
>>> {'query_id': 1, 'input_string': 'CC(O)=O.CN>O>CNC(C)=O'},
>>> {'query_id': 2, 'input_string': 'CC(O)=O.CN>>CNC(C)=O'}]
>>> out = perform_atom_mapping(reactions, 'rxnmapper')
>>> mapped_reactions = out.mapped_reactions