def test_requires_explicit_hydrogens(self):
smarts = helium.Smarts()
smarts.init('C')
self.assertFalse(smarts.requiresExplicitHydrogens())
smarts.init('[C]([H])')
self.assertTrue(smarts.requiresExplicitHydrogens())
def test_requires_ring_set(self):
smarts = helium.Smarts()
smarts.init('C')
self.assertFalse(smarts.requiresRingSet())
smarts.init('[Nr5]')
self.assertTrue(smarts.requiresRingSet())
def test_find_count_mapping(self):
smarts = helium.Smarts()
smarts.init('C')
mol = helium.Molecule()
SMILES.read('CCC', mol)
mapping = helium.CountMapping()
rings = helium.RingSet(mol)
self.assertTrue(smarts.findMapping(mol, rings, mapping))
self.assertEqual(3, mapping.count)
def test_find_no_mapping_miss(self):
smarts = helium.Smarts()
smarts.init('N')
mol = helium.Molecule()
SMILES.read('CCC', mol)
mapping = helium.NoMapping()
rings = helium.RingSet(mol)
self.assertFalse(smarts.findMapping(mol, rings, mapping))
self.assertFalse(mapping.match)
def test_find_single_mapping(self):
smarts = helium.Smarts()
smarts.init('c1ccccc1')
mol = helium.Molecule()
SMILES.read('c1ccccc1-c2ccccc2', mol)
mapping = helium.SingleMapping()
rings = helium.RingSet(mol)
self.assertTrue(smarts.findMapping(mol, rings, mapping))
self.assertEqual(6, len(mapping.map))
def test_find_mapping_list(self):
smarts = helium.Smarts()
smarts.init('c1ccccc1')
mol = helium.Molecule()
SMILES.read('c1ccccc1-c2ccccc2', mol)
mapping = helium.MappingList()
rings = helium.RingSet(mol)
self.assertTrue(smarts.findMapping(mol, rings, mapping))
self.assertEqual(2, len(mapping.maps))
self.assertEqual(6, len(mapping.maps[0]))
self.assertEqual(6, len(mapping.maps[1]))
def test_find_unqiue(self):
smarts = helium.Smarts()
smarts.init('C.C')
mol = helium.Molecule()
SMILES.read('C.C', mol)
mapping = helium.MappingList()
rings = helium.RingSet(mol)
self.assertTrue(smarts.findMapping(mol, rings, mapping))
self.assertEqual(1, len(mapping.maps))
self.assertEqual(2, len(mapping.maps[0]))
self.assertTrue(smarts.findMapping(mol, rings, mapping, False))
self.assertEqual(3, len(mapping.maps))
self.assertEqual(2, len(mapping.maps[0]))
self.assertEqual(2, len(mapping.maps[1]))
self.assertEqual(2, len(mapping.maps[2]))
def test_valid_smarts(self):
smarts = helium.Smarts()
self.assertTrue(smarts.init('C'))
self.assertFalse(smarts.error().__nonzero__())
self.assertEqual(0, len(str(smarts.error())))