linchemin.cheminfo.models.Ratam

class linchemin.cheminfo.models.Ratam(full_map_info: dict = <factory>, atom_transformations: set = <factory>, reactants_unmapped_atoms_info: dict = <factory>, desired_product_unmapped_atoms_info: dict = <factory>)

Dataclass holding information of a reaction atom-to-atom mapping

__init__(full_map_info: dict = <factory>, atom_transformations: set = <factory>, reactants_unmapped_atoms_info: dict = <factory>, desired_product_unmapped_atoms_info: dict = <factory>) → None

Methods

__init__([full_map_info, ...])
diagnosis()	To perform a diagnostic process on the atom mapping
get_role_map()
get_stoichiometry_coefficients()

Attributes

full_map_info	(dict) The dictionary mapping Molecule uids to a list of dictionaries mapping atom ids with map number
atom_transformations	(set) The set of AtomTransformations namedtuples corresponding to the transformations of mapped atoms.
reactants_unmapped_atoms_info	(dict) The dictionary containing the fraction of unmapped atoms in the reactants
desired_product_unmapped_atoms_info	(dict) The dictionary containing the fraction of unmapped atoms in the desired product and their indices