def calculate(self):
chain = []
path = []
path_cluster = []
cluster = []
dfs = DFS(self.mol)
for bonds in Chem.FindAllSubgraphsOfLengthN(self.mol, self._order):
dfs.reset(bonds)
typ = dfs()
nodes = dfs.nodes
if typ == ChiType.chain:
chain.append(nodes)
elif typ == ChiType.path:
path.append(nodes)
elif typ == ChiType.path_cluster:
path_cluster.append(nodes)
else:
cluster.append(nodes)
return ChiBonds(chain, path, path_cluster, cluster)
def CalculateSubgraphPath6(mol):
return len(Chem.FindAllSubgraphsOfLengthN(mol,6))