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)
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)