Exemplos de Molecule.get_molecular_weight em Python

Exemplo n.º 1

def test_caffeine_molecular_weight():
    """ Testing impotant stuff here """
    caffeine = Molecule(atoms=['C'] * 8 + ['H'] * 10 + ['N'] * 4 + ['O'] * 2,
                        coordinates=[])
    mw = caffeine.get_molecular_weight()
    assert np.isclose(mw, 194.194, atol=0.01)

Exemplo n.º 2

def test_benzene_molecular_weight():
    """ Tests molecular weight calculation for benzene molecule """
    benzene = Molecule(read=benzene_xyz)
    mw = benzene.get_molecular_weight()
    assert np.isclose(mw, 78.11, atol=0.01)