def test_decode(self):
"""test_decode."""
for smiles in self.__smiles:
tree = MolTree(smiles)
tree.recover()
cur_mol = copy_edit_mol(tree.get_nodes()[0].get_mol())
global_amap = [{}] + [{} for _ in tree.get_nodes()]
global_amap[1] = {
atom.GetIdx(): atom.GetIdx()
for atom in cur_mol.GetAtoms()
}
dfs_assemble(cur_mol, global_amap, [], tree.get_nodes()[0], None)
cur_mol = cur_mol.GetMol()
cur_mol = rdkit.Chem.MolFromSmiles(rdkit.Chem.MolToSmiles(cur_mol))
set_atommap(cur_mol)
dec_smiles = rdkit.Chem.MolToSmiles(cur_mol)
gold_smiles = rdkit.Chem.MolToSmiles(
rdkit.Chem.MolFromSmiles(smiles))
if gold_smiles != dec_smiles:
print(gold_smiles, dec_smiles)
self.assertEqual(gold_smiles, dec_smiles)
def test_tree(self):
"""test_tree."""
for smiles in self.__smiles:
tree = MolTree(smiles)
self.assertTrue(tree.get_nodes())
for node in tree.get_nodes():
self.assertTrue(node.get_smiles())
self.assertTrue(
all([
neighbour.get_smiles()
for neighbour in node.get_neighbors()
]))
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()))