def __getitem__(self, item): smiles = self.data[item] mol_tree = MolTree(smiles) if mol_tree.mol is None: return None mol_tree.recover() mol_tree.assemble() return mol_tree
def __getitem__(self, idx): smiles = self.data[idx] mol_tree = MolTree(smiles) #print(len(smiles)) mol_tree.recover() mol_tree.assemble() return mol_tree
def count(): cnt, n = 0, 0 for s in sys.stdin: s = s.split()[0] tree = MolTree(s) tree.recover() tree.assemble() for node in tree.nodes: cnt += len(node.cands) n += len(tree.nodes)
def enum_test(): for s in sys.stdin: s = s.split()[0] tree = MolTree(s) tree.recover() tree.assemble() for node in tree.nodes: if node.label not in node.cands: print tree.smiles print node.smiles, [x.smiles for x in node.neighbors] print node.label, len(node.cands)
def tensorize(smiles, assm=True): mol_tree = MolTree(smiles) mol_tree.recover() if assm: mol_tree.assemble() for node in mol_tree.nodes: if node.label not in node.cands: node.cands.append(node.label) del mol_tree.mol for node in mol_tree.nodes: del node.mol return mol_tree
def __getitem__(self, idx): smiles = self.data[idx] mol_tree = MolTree(smiles) mol_tree.recover() mol_tree.assemble() return mol_tree, self.prop_data[idx]