def test_requires_explicit_hydrogens(self):
smirks = helium.Smirks()
smirks.init('[C:1]', '[N:1]')
self.assertFalse(smirks.requiresExplicitHydrogens())
smirks.init('[C:1][H:2]', '[N:1][H:2]')
self.assertTrue(smirks.requiresExplicitHydrogens())
def test_requires_ring_set(self):
smirks = helium.Smirks()
smirks.init('[C:1]', '[N:1]')
self.assertFalse(smirks.requiresRingSet())
smirks.init('[Nr5:1]', '[C:1]')
self.assertTrue(smirks.requiresRingSet())
def test_valid_smirks(self):
smirks = helium.Smirks()
self.assertTrue(smirks.init('[C:1]', '[N:1]'))
self.assertFalse(smirks.error())
self.assertEqual(0, len(str(smirks.error())))
self.assertTrue(smirks.init('[C:1]>>[N:1]'))
self.assertFalse(smirks.error())
self.assertEqual(0, len(str(smirks.error())))
def test_apply(self):
smirks = helium.Smirks()
self.assertTrue(smirks.init('[C:1]>>[N:1]'))
mol = helium.Molecule()
SMILES.read('C', mol)
self.assertTrue(smirks.apply(mol, helium.RingSet(mol)))
self.assertEqual('N', SMILES.write(mol))
SMILES.read('O', mol)
self.assertFalse(smirks.apply(mol, helium.RingSet(mol)))
self.assertEqual('O', SMILES.write(mol))
def test_fix(self):
smirks = helium.Smirks()
smirks.setFixMass(True)
smirks.setFixHydrogens(False)
def test_invalid_smirks(self):
smirks = helium.Smirks()
self.assertFalse(smirks.init('fas', '[C]'))
self.assertTrue(smirks.error().__nonzero__())
self.assertNotEqual(0, len(str(smirks.error())))