rmgpy.molecule.vf2.VF2

class rmgpy.molecule.vf2.VF2(graphA=None, graphB=None)

An implementation of the second version of the Vento-Foggia (VF2) algorithm for graph and subgraph isomorphism.

feasible(self, Vertex vertex1, Vertex vertex2) → bool

Return True if vertex vertex1 from the first graph is a feasible match for vertex vertex2 from the second graph, or False if not. The semantic and structural relationship of the vertices is evaluated, including several structural “look-aheads” that cheaply eliminate many otherwise feasible pairs.

find_isomorphism(self, Graph graph1, Graph graph2, dict initial_mapping, bool save_order=False, bool strict=True) → list

Return a list of dicts of all valid isomorphism mappings from graph graph1 to graph graph2 with the optional initial mapping initial_mapping. If no valid isomorphisms are found, an empty list is returned.

find_subgraph_isomorphisms(self, Graph graph1, Graph graph2, dict initial_mapping, bool save_order=False) → list

Return a list of dicts of all valid subgraph isomorphism mappings from graph graph1 to subgraph graph2 with the optional initial mapping initial_mapping. If no valid subgraph isomorphisms are found, an empty list is returned.

is_isomorphic(self, Graph graph1, Graph graph2, dict initial_mapping, bool save_order=False, bool strict=True) → bool

Return True if graph graph1 is isomorphic to graph graph2 with the optional initial mapping initial_mapping, or False otherwise.

is_subgraph_isomorphic(self, Graph graph1, Graph graph2, dict initial_mapping, bool save_order=False) → bool

Return True if graph graph1 is subgraph isomorphic to subgraph graph2 with the optional initial mapping initial_mapping, or False otherwise.