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’