rmgpy.molecule.graph.Vertex

class rmgpy.molecule.graph.Vertex

A base class for vertices in a graph. Contains several connectivity values useful for accelerating isomorphism searches, as proposed by Morgan (1965).

Attribute	Type	Description
connectivity1	int	The number of nearest neighbors
connectivity2	int	The sum of the neighbors’ connectivity1 values
connectivity3	int	The sum of the neighbors’ connectivity2 values
edges	dict	Dictionary of edges with keys being neighboring vertices
sorting_label	int	An integer label used to sort the vertices

copy()

Return a copy of the vertex. The default implementation assumes that no semantic information is associated with each vertex, and therefore simply returns a new Vertex object.

equivalent(other, strict)

Return True if two vertices self and other are semantically equivalent, or False if not. You should reimplement this function in a derived class if your vertices have semantic information.

is_specific_case_of(other)

Return True if self is semantically more specific than other, or False if not. You should reimplement this function in a derived class if your edges have semantic information.

reset_connectivity_values()

Reset the cached structure information for this vertex.