Python mol_from_smiles示例

示例#1

文件： test_mol.py 项目： rvianello/razi

    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')

示例#2

    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')

示例#3

文件： test_mol.py 项目： rvianello/razi

    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)

示例#4

    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)

示例#5

文件： test_mol.py 项目： rvianello/razi

    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')

示例#6

    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')