def test_hydrogens_given_invalid(): """ Test that invalid atoms raise error when calling hydrogens. """ carb = AtomSpec(6, 4) molecule = Molecule([carb], []) with pytest.raises(ValueError): molecule.hydrogens(1)
def test_hydrogens(): """Test the number of virtual hydrogens.""" molecule = Molecule([AtomSpec('C')], []) assert molecule.hydrogens(0) == 0
def test_hydrogens(): """Test the number of hydrogens.""" molecule = Molecule([AtomSpec('C', 3, -1)], []) assert molecule.hydrogens(0) == 3