示例#1
0
def test__join():
    """ test inchi.join
    """
    assert (inchi.standard_form(inchi.join(
        inchi.split(C4H10ZN_ICH))) == C4H10ZN_ICH)
    assert (inchi.standard_form(inchi.join(
        inchi.split(C4H5F2O_ICH))) == C4H5F2O_ICH)

    ich = ('InChI=1S/C3H7O4.C2H5FO/c1-3(7-5)2-6-4;1-2(3)4/'
           'h3,5H,2H2,1H3;2,4H,1H3/t3-;2-/m01/s1')
    assert inchi.standard_form(inchi.join(inchi.split(ich))) == ich
示例#2
0
def test__split():
    """ test inchi.split
    """
    assert (tuple(map(inchi.standard_form,
                      inchi.split(C4H10ZN_ICH))) == C4H10ZN_ICHS)
    assert (tuple(map(inchi.standard_form,
                      inchi.split(C4H5F2O_ICH))) == C4H5F2O_ICHS)

    ich = ('InChI=1S/C3H7O4.C2H5FO/c1-3(7-5)2-6-4;1-2(3)4/'
           'h3,5H,2H2,1H3;2,4H,1H3/t3-;2-/m01/s1')
    assert tuple(map(inchi.standard_form, inchi.split(ich))) == (
        'InChI=1S/C3H7O4/c1-3(7-5)2-6-4/h3,5H,2H2,1H3/t3-/m0/s1',
        'InChI=1S/C2H5FO/c1-2(3)4/h2,4H,1H3/t2-/m1/s1')