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 |
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
()¶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.
isSpecificCaseOf
()¶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.
resetConnectivityValues
()¶Reset the cached structure information for this vertex.