def test_create_mol_from_smiles(self):
from rdkit import Chem
# Check create only for valid smiles
self.assertIsNot(Molecule.create_from_smiles("C(C)(C)(C)(C)"), False)
# Check not unicity of mol_rdkit field
self.assertFalse(Molecule.create_from_smiles("C(C)(C)(C)(C)"))
# Check create only for valid smiles
self.assertFalse(Molecule.create_from_smiles("C(C)(C)(C)(C)(C)"))
m = Molecule.create_from_smiles("CC1=CC=CC=C1")
kekulize_options = {False: "Cc1ccccc1", True: "CC1=CC=CC=C1"}
for k in kekulize_options:
self.assertEqual(RDKit.mol_to_smiles(m.mol_rdkit, kekulize=k),
kekulize_options[k])
def test_load_from_smiles(self):
m = Molecule.create_from_smiles("CCC")
self.assertIsNot(Molecule.load_from_smiles("CCC"), False)
self.assertIsNot(Molecule.load_from_smiles("CCCC"), False)
self.assertFalse(Molecule.load_from_smiles("HHOHH"))
def test_find_from_smiles(self):
m = Molecule.create_from_smiles("CC")
self.assertIsNot(Molecule.find_from_smiles("CC"), False)
self.assertEqual(Molecule.find_from_smiles("CC"), m)
self.assertFalse(Molecule.find_from_smiles("C"))
def test_smiles(self):
sm_init = "C(C)(C)(C)(C)"
sm_target = RDKit.mol_to_smiles(RDKit.mol_from_smiles(sm_init))
m = Molecule.create_from_smiles(sm_init)
self.assertEqual(m.smiles(), sm_target)
def test_load_from_smiles(self):
m = Molecule.create_from_smiles('CCC')
self.assertIsNot(Molecule.load_from_smiles('CCC'), False)
self.assertIsNot(Molecule.load_from_smiles('CCCC'), False)
self.assertFalse(Molecule.load_from_smiles('HHOHH'))