LigandAtomMapper

class openfe.setup.atom_mapping.LigandAtomMapper

Bases: AtomMapper

Suggest atom mappings between two SmallMoleculeComponent instances.

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

Methods

suggest_mappings

Suggest LigandAtomMapping options for the input molecules.

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 for

• componentB (SmallMoleculeComponent) – the two molecules to create a mapping for

Returns:

an iterable over proposed mappings

Return type:

Iterable[LigandAtomMapping]