Isomorphism

stereomolgraph.algorithms.isomorphism.vf2pp_all_isomorphisms(g1: MolGraph | StereoMolGraph | CondensedReactionGraph | StereoCondensedReactionGraph, g2: MolGraph | StereoMolGraph | CondensedReactionGraph | StereoCondensedReactionGraph, atom_labels: None | tuple[Mapping[AtomId, int], Mapping[AtomId, int]] = None, stereo: bool = False, stereo_change: bool = False, subgraph: bool = False) → Iterator[dict[AtomId, AtomId]]

Find all isomorphisms between two graphs.

Defined in: https://doi.org/10.1021/acs.jcim.5c02523

Parameters:

• g1 (MolGraph | StereoMolGraph | CondensedReactionGraph | StereoCondensedReactionGraph) – First graph

• g2 (MolGraph | StereoMolGraph | CondensedReactionGraph | StereoCondensedReactionGraph) – Second graph

• atom_labels (None | tuple[Mapping[int, int], Mapping[int, int]]) – Optional precomputed atom labels for both graphs, if none defaults to color refinement. (default: None)

• stereo (bool) – Whether to consider stereochemistry in the isomorphism (default: False)

• stereo_change (bool) – Whether to consider stereochemistry changes in the isomorphism (default: False)

• subgraph (bool) – Whether to find subgraph isomorphisms instead of graph isomorphisms (Currently only limited support and not well tested.) (default: False)

Return type:

Iterator[dict[int, int]]

Returns:

An iterator of all isomorphisms, where each isomorphism is represented as a dictionary mapping atom ids of g1 to atom ids of g2.