def test_mol_to_smarts(self): rs = engine.execute( select([ func.mol_to_smarts(func.mol_from_smiles('c1ccccc1')) ]) ) self.assertEqual( rs.fetchall()[0][0], '[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1')
def test_mol_to_smiles(self): rs = engine.execute( select([func.mol_to_smiles(func.mol_from_smiles('c1ccccc1'))])) self.assertEqual(rs.fetchall()[0][0], 'c1ccccc1') rs = engine.execute( select([func.mol_to_smiles(func.qmol('c1cccc[n,c]1'))])) self.assertEqual(rs.fetchall()[0][0], '*1ccccc1')
def test_mol_from_smiles(self): rs = engine.execute(select([ func.is_valid_smiles('c1ccccc1') ])) self.assertTrue(rs.fetchall()[0][0]) rs = engine.execute(select([ func.mol_from_smiles('c1ccccc1') ])) self.assertIsInstance(rs.fetchall()[0][0], Chem.Mol) rs = engine.execute(select([ func.is_valid_smiles('c1cccc') ])) self.assertFalse(rs.fetchall()[0][0]) rs = engine.execute(select([ func.mol_from_smiles('c1cccc') ])) self.assertIsNone(rs.fetchall()[0][0], Chem.Mol) rs = engine.execute(select([ func.is_valid_smiles('') ])) self.assertTrue(rs.fetchall()[0][0]) rs = engine.execute(select([ func.mol_from_smiles('') ])) self.assertIsInstance(rs.fetchall()[0][0], Chem.Mol)
def test_mol_from_smiles(self): rs = engine.execute(select([func.is_valid_smiles('c1ccccc1')])) self.assertTrue(rs.fetchall()[0][0]) rs = engine.execute(select([func.mol_from_smiles('c1ccccc1')])) self.assertIsInstance(rs.fetchall()[0][0], Chem.Mol) rs = engine.execute(select([func.is_valid_smiles('c1cccc')])) self.assertFalse(rs.fetchall()[0][0]) rs = engine.execute(select([func.mol_from_smiles('c1cccc')])) self.assertIsNone(rs.fetchall()[0][0], Chem.Mol) rs = engine.execute(select([func.is_valid_smiles('')])) self.assertTrue(rs.fetchall()[0][0]) rs = engine.execute(select([func.mol_from_smiles('')])) self.assertIsInstance(rs.fetchall()[0][0], Chem.Mol)
def test_mol_to_smiles(self): rs = engine.execute( select([ func.mol_to_smiles(func.mol_from_smiles('c1ccccc1')) ]) ) self.assertEqual(rs.fetchall()[0][0], 'c1ccccc1') rs = engine.execute( select([ func.mol_to_smiles(func.qmol('c1cccc[n,c]1')) ]) ) self.assertEqual(rs.fetchall()[0][0], 'c1ccncc1')
def test_mol_to_smarts(self): rs = engine.execute( select([func.mol_to_smarts(func.mol_from_smiles('c1ccccc1'))])) self.assertEqual(rs.fetchall()[0][0], '[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1')