AtomMapper — gufe documentation

class gufe.mapping.atom_mapper.AtomMapper(*args, **kwargs)#

A class for manufacturing mappings

Implementations of this class can require an arbitrary and non-standardised number of input arguments to create.

Implementations of this class provide the suggest_mappings() method

Methods

Suggests possible mappings between two Components

abstract suggest_mappings(A: Component, B: Component) → Iterator[AtomMapping]#

Suggests possible mappings between two Components

Suggests zero or more AtomMapping objects, which are possible atom mappings between two Component objects.

AtomMapper#