def test_vector_match_with_one_unique_hit(self):
mol = parse_smiles("c1ccccc1O")
pat = parse_smarts("c1ccccc1")
v = ob.vectorvInt()
self.assertTrue(pat.Match(mol, v, ob.OBSmartsPattern.AllUnique))
self.assertEqual(len(v), 1)
self.assertEqual(set(v[0]), set([1, 2, 3, 4, 5, 6]))
def test_vector_match(self):
v = ob.vectorvInt()
mol = parse_smiles("c1ccccc1O")
pat = parse_smarts("cO")
self.assertEqual(pat.Match(mol, v), 1)
self.assertEqual(len(v), 1)
self.assertEqual(set(v[0]), set([6, 7]))
def test_vector_match_false(self):
# Create a vector< vector<int> >, wherein the results go
v = ob.vectorvInt()
mol = parse_smiles("c1ccccc1O")
pat = parse_smarts("N")
self.assertEqual(pat.Match(mol, v), 0)
self.assertEqual(len(v), 0)
def test_vector_match_with_single_hit(self):
v = ob.vectorvInt()
mol = parse_smiles("c1ccccc1O")
pat = parse_smarts("ccO")
self.assertEqual(pat.Match(mol, v, ob.OBSmartsPattern.Single), 1)
self.assertEqual(len(v), 1)
result = v[0]
self.assertTrue(result == (5, 6, 7) or result == (1, 6, 7), result)
def test_vector_match_with_all_hits(self):
mol = parse_smiles("c1ccccc1O")
pat = parse_smarts("c1ccccc1")
v = ob.vectorvInt()
self.assertEqual(pat.Match(mol, v, ob.OBSmartsPattern.All), 1)
self.assertEqual(len(v), 12)
expect = set([1, 2, 3, 4, 5, 6])
for x in v:
self.assertEqual(set(x), expect)
def test_vector_match_with_two_hits(self):
v = ob.vectorvInt()
mol = parse_smiles("c1ccccc1O")
pat = parse_smarts("ccO")
self.assertEqual(pat.Match(mol, v), 1)
self.assertEqual(len(v), 2)
results = list(v)
self.assertTrue((5, 6, 7) in results, results)
self.assertTrue((1, 6, 7) in results, results)
