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 test_enum(self):
"""test_enum."""
for smiles in self.__smiles:
tree = MolTree(smiles)
tree.recover()
tree.assemble()
for node in tree.get_nodes():
if node.get_label() not in node.get_candidates():
print(tree.get_smiles())
print(node.get_smiles(),
[x.get_smiles() for x in node.get_neighbors()])
print(node.get_label(), len(node.get_candidates()))
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]