Python is_valid_smiles示例

示例#1

文件： test_utils.py 项目： stjordanis/matchms

def test_is_valid_smiles():
    """Test if strings are correctly classified."""
    smiles_true = [
        r"CN1COCN(CC2=CN=C(Cl)S2)\C1=N\[N+]([O-])=O",
        r"CN1N(C(=O)C=C1C)c1ccccc1", r"COC(=O)C1=CN=CC=N1"
    ]
    smiles_false = [
        r"CN1N(C(=O)C=C1C)c1cccccx1",
        r"CN1COCN(CC2=CN=C(Cl)S2)\C1=N\[N+++]([O-])=O",
        r"COC(=O[)]C1=CN=CC=N1", r"1S/C2H7N3/c1-5-2(3)4"
    ]

    for smiles in smiles_true:
        assert is_valid_smiles(smiles), "Expected smiles is True."
    for smiles in smiles_false:
        assert not is_valid_smiles(smiles), "Expected smiles is False."

示例#2

def test_is_valid_smiles_none_input():
    """Test None entry."""
    pytest.importorskip("rdkit")

    assert not is_valid_smiles(None), "Expected None entry to give False."

示例#3

文件： test_utils.py 项目： stjordanis/matchms

def test_is_valid_smiles_none_input():
    """Test None entry."""
    assert not is_valid_smiles(None), "Expected None entry to give False."