def test_neighbors_given_invalid(): """ Test that invalid atoms raise error when calling neighbors. """ carb = AtomSpec(6, 4) molecule = Molecule([carb], []) with pytest.raises(ValueError): molecule.neighbors(1)
def test_neighbors_expl(): """ Test the number of neighbors, constructed with explicit H. """ carb = AtomSpec('C') hyd = AtomSpec('H') atoms = [carb, hyd, hyd, hyd, hyd] bonds = [ BondSpec(0, 1, 1), BondSpec(0, 2, 1), BondSpec(0, 3, 1), BondSpec(0, 4, 1), ] molecule = Molecule(atoms, bonds) assert len(molecule.neighbors(0)) == 4
def test_neighbors(): """Test the number of neighbors.""" molecule = Molecule([AtomSpec('C', 4)], []) assert not molecule.neighbors(0)