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))