Python rings示例

示例#1

文件： test_graph.py 项目： sjklipp/autochem_1219

def test__rings():
    """ test graph.rings
    """
    c5h5n5o_cgr = ({
        0: ('C', 1, None),
        1: ('C', 0, None),
        2: ('C', 0, None),
        3: ('C', 0, None),
        4: ('C', 0, None),
        5: ('N', 2, None),
        6: ('N', 0, None),
        7: ('N', 0, None),
        8: ('N', 0, None),
        9: ('N', 1, None),
        10: ('O', 1, None)
    }, {
        frozenset({10, 4}): (1, None),
        frozenset({8, 2}): (1, None),
        frozenset({0, 6}): (1, None),
        frozenset({9, 3}): (1, None),
        frozenset({1, 2}): (1, None),
        frozenset({3, 7}): (1, None),
        frozenset({2, 5}): (1, None),
        frozenset({1, 6}): (1, None),
        frozenset({0, 7}): (1, None),
        frozenset({9, 4}): (1, None),
        frozenset({1, 3}): (1, None),
        frozenset({8, 4}): (1, None)
    })

    assert graph.rings(c5h5n5o_cgr) == (({
        0: ('C', 1, None),
        1: ('C', 0, None),
        3: ('C', 0, None),
        6: ('N', 0, None),
        7: ('N', 0, None)
    }, {
        frozenset({0, 6}): (1, None),
        frozenset({3, 7}): (1, None),
        frozenset({0, 7}): (1, None),
        frozenset({1, 6}): (1, None),
        frozenset({1, 3}): (1, None)
    }), ({
        1: ('C', 0, None),
        2: ('C', 0, None),
        3: ('C', 0, None),
        4: ('C', 0, None),
        8: ('N', 0, None),
        9: ('N', 1, None)
    }, {
        frozenset({8, 2}): (1, None),
        frozenset({9, 3}): (1, None),
        frozenset({1, 2}): (1, None),
        frozenset({9, 4}): (1, None),
        frozenset({1, 3}): (1, None),
        frozenset({8, 4}): (1, None)
    }))

示例#2

文件： test_graph.py 项目： avcopan/automol-old

def test__rings():
    """ test graph.rings
    """
    assert graph.rings(C5H5N5O_CGR) == (
        ({0: ('C', 1, None), 1: ('C', 0, None), 3: ('C', 0, None),
          6: ('N', 0, None), 7: ('N', 0, None)},
         {frozenset({0, 6}): (1, None), frozenset({3, 7}): (1, None),
          frozenset({0, 7}): (1, None), frozenset({1, 6}): (1, None),
          frozenset({1, 3}): (1, None)}),
        ({1: ('C', 0, None), 2: ('C', 0, None), 3: ('C', 0, None),
          4: ('C', 0, None), 8: ('N', 0, None), 9: ('N', 1, None)},
         {frozenset({8, 2}): (1, None), frozenset({9, 3}): (1, None),
          frozenset({1, 2}): (1, None), frozenset({9, 4}): (1, None),
          frozenset({1, 3}): (1, None), frozenset({8, 4}): (1, None)})
    )