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]
