def _smiles_to_tree_gen(self, smiles):
assert type(smiles) == list or type(
smiles) == tuple, "Input must be a list or a tuple"
for smile in smiles:
mol = MolFromSmiles(smile)
assert mol is not None, "SMILES String could not be parsed: " + smile
try:
tree = hypergraph_parser(mol)
except Exception as e:
print(str(e))
continue
yield self.normalize_tree(tree)
def test_hypergraph_rpe_parser_bad_smiles(self):
g = HypergraphGrammar()
trees = []
for smile in bad_smiles:
try:
trees.append(
g.normalize_tree(
hypergraph_parser(MolFromSmiles(smile))
)
)
except (AssertionError, IndexError):
print('Failed for {}'.format(smile))
raise
def raw_strings_to_actions(self, smiles):
'''
Convert a list of valid SMILES string to actions
:param smiles: a list of valid SMILES strings
:return:
'''
assert type(smiles) == list or type(
smiles) == tuple, "Input must be a list or a tuple"
actions = []
for smile in smiles:
these_actions = []
mol = MolFromSmiles(smile)
assert mol is not None, "SMILES String could not be parsed: " + smile
tree = hypergraph_parser(mol)
norm_tree = self.normalize_tree(tree)
these_actions = [rule.rule_id for rule in norm_tree.rules()]
actions.append(these_actions)
return actions
def test_graph_from_graph_tree_idempotent(self):
g = HypergraphGrammar()
g.strings_to_actions(smiles)
g.calc_terminal_distance()
tree = g.normalize_tree(hypergraph_parser(MolFromSmiles(smiles1)))
# The second call here would fail before
# This was solved by copying in remove_nonterminals where the issue
# was with mutating the parent tree.node state
graph1 = graph_from_graph_tree(tree)
graph2 = graph_from_graph_tree(tree)
mol1 = to_mol(graph1)
mol2 = to_mol(graph2)
recovered_smiles1 = MolToSmiles(mol1)
recovered_smiles2 = MolToSmiles(mol2)
self.assertEqual(smiles1, recovered_smiles1)
self.assertEqual(recovered_smiles1, recovered_smiles2)
def test_hypergraph_rpe_parser(self):
g = HypergraphGrammar()
g.strings_to_actions(smiles)
trees = [
g.normalize_tree(hypergraph_parser(MolFromSmiles(smile)))
for smile in smiles
]
rule_pairs = extract_popular_hypergraph_pairs(g, trees, 10)
parser = HypergraphRPEParser(g, rule_pairs)
collapsed_trees = [parser.parse(smile) for smile in smiles]
recovered_smiles = []
for tree in collapsed_trees:
graph = graph_from_graph_tree(tree)
mol = to_mol(graph)
recovered_smiles.append(MolToSmiles(mol))
self.assertEqual(smiles, recovered_smiles)
def test_hypergraph_rpe(self):
g = HypergraphGrammar()
g.strings_to_actions(smiles)
tree = g.normalize_tree(hypergraph_parser(MolFromSmiles(smiles1)))
num_rules_before = len(g.rules)
rule_pairs = extract_popular_hypergraph_pairs(g, [tree], 10)
num_rules_after = len(g.rules)
tree_rules_before = len(tree.rules())
collapsed_tree = apply_hypergraph_substitution(g, tree, rule_pairs[0])
tree_rules_after = len(collapsed_tree.rules())
graph = graph_from_graph_tree(collapsed_tree)
mol = to_mol(graph)
recovered_smiles = MolToSmiles(mol)
self.assertEqual(smiles1, recovered_smiles)
self.assertGreater(num_rules_after, num_rules_before)
self.assertLess(tree_rules_after, tree_rules_before)
