class openfe.setup.atom_mapping.LigandAtomMapper#

Suggest atom mappings between two SmallMoleculeComponent instances.

Subclasses will typically implement the _mappings_generator method, which returns an iterable of LigandAtomMapping suggestions.

suggest_mappings(componentA: SmallMoleculeComponent, componentB: SmallMoleculeComponent) Iterable[LigandAtomMapping]#

Suggest LigandAtomMapping options for the input molecules.

Parameters:
Returns:

an iterable over proposed mappings

Return type:

Iterable[LigandAtomMapping]