molfoundry.Graph

molfoundry.Graph#

class molfoundry.Graph[source]#

Bases: TSObject

static fromGMLString(gml, name=None, graphType=GraphType.Default, add=True)[source]#
Parameters:
Return type:

Graph

static fromSMILES(smiles, name=None, graphType=GraphType.Default, add=True)[source]#
Parameters:
Return type:

Graph

static fromInChI(inchi, name=None, graphType=GraphType.Default, add=True)[source]#
Parameters:
Return type:

Graph

static fromMolfile(molfile, name=None, graphType=GraphType.Default, add=True)[source]#
Parameters:
Return type:

Graph

static fromRMG(adjacencyList, name=None, add=True)[source]#
Parameters:

  • adjacencyList (str)

  • name (str | None)

Return type:

Graph

getGMLString(withCoords=False)[source]#
Parameters:

withCoords (bool)

Return type:

str

vLabelCount(label)[source]#
Parameters:

label (str)

Return type:

int

eLabelCount(label)[source]#
Parameters:

label (str)

Return type:

int

aut()[source]#
Return type:

AutGroup

autInChI()[source]#
Return type:

AutGroup | None

property id: int#
property type: GraphType#
property name: str#
property canonKey: str#
property smiles: str#
property smilesWithIds: str#
property smilesWithExternalIds: str#
property molfile: str#
property inchi: str | None#
property inchiKey: str | None#
property numVertices: int#
property numEdges: int#
property isMolecule: bool#
property exactMass: float#
property vertices: VertexRange#
property edges: EdgeRange#
getVertexFromExternalId(id)[source]#
Parameters:

id (int)

Return type:

Vertex

property minExternalId: int#
property maxExternalId: int#
removeHydrogens()[source]#
Return type:

Graph

print() → None[source]#
print(first: GraphPrinter) → None
print(first: GraphPrinter, second: GraphPrinter | None) → None
Parameters:
isomorphism(codomain)[source]#
Parameters:

codomain (Graph)

Return type:

int

clone()[source]#
Return type:

Graph