- class openfe.setup.atom_mapping.LigandAtomMapper(*args, **kwargs)#
Suggest atom mappings between two
SmallMoleculeComponent
instances.Subclasses will typically implement the
_mappings_generator
method, which returns an iterable ofLigandAtomMapping
suggestions.- suggest_mappings(componentA: SmallMoleculeComponent, componentB: SmallMoleculeComponent) Iterable[LigandAtomMapping] #
Suggest
LigandAtomMapping
options for the input molecules.- Parameters:
componentA (
SmallMoleculeComponent
) – the two molecules to create a mapping forcomponentB (
SmallMoleculeComponent
) – the two molecules to create a mapping for
- Returns:
an iterable over proposed mappings
- Return type:
Iterable[LigandAtomMapping]