linchemin.cheminfo.atom_mapping.MappingOutput

class linchemin.cheminfo.atom_mapping.MappingOutput(mapped_reactions: list = <factory>, unmapped_reactions: list = <factory>, pipeline_success_rate: dict = <factory>)

Dataclass to store the results of an atom-to-atom mapping

__init__(mapped_reactions: list = <factory>, unmapped_reactions: list = <factory>, pipeline_success_rate: dict = <factory>) → None

Methods

__init__([mapped_reactions, ...])

Attributes

success_rate	A float between 0.0 and 1 indicating the success rate of the mapping
mapped_reactions	A list of dictionaries with the successfully mapped reactions
unmapped_reactions	A list of dictionaries with the reactions that could not be mapped
pipeline_success_rate	a dictionary in the form {'mapper_name': success_rate} to store the success rates of single mappers within a pipeline