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
sortingLabel int An integer label used to sort the vertices
connectivity1

connectivity1: ‘short’

connectivity2

connectivity2: ‘short’

connectivity3

connectivity3: ‘short’

copy(self) → Vertex

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.

edges

edges: dict

equivalent(self, Vertex other) → bool

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.

ignore

ignore: ‘bool’

isSpecificCaseOf(self, Vertex other) → bool

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.

mapping

mapping: rmgpy.molecule.graph.Vertex

resetConnectivityValues(self)

Reset the cached structure information for this vertex.

sortingLabel

sortingLabel: ‘short’

terminal

terminal: ‘bool’