Exemplos de stereogenic_atom_keys em Python

Exemplo n.º 1

Arquivo: test_graph.py Projeto: snelliott/automol

def test__stereogenic_atom_keys():
    """ test graph.stereogenic_atom_keys
    """
    assert graph.stereogenic_atom_keys(C8H13O_CGR) == frozenset({6, 7})
    assert graph.stereogenic_atom_keys(C3H3CL2F3_CGR) == frozenset({1, 2})

    cgr = ({
        0: ('C', 2, None),
        1: ('C', 3, None),
        2: ('C', 1, None),
        3: ('O', 1, None)
    }, {
        frozenset({0, 2}): (1, None),
        frozenset({2, 3}): (1, None),
        frozenset({1, 2}): (1, None)
    })
    assert graph.stereogenic_atom_keys(cgr) == frozenset({2})

Exemplo n.º 2

Arquivo: test_graph.py Projeto: avcopan/automol-old

def test__stereogenic_atom_keys():
    """ test graph.stereogenic_atom_keys
    """
    assert graph.stereogenic_atom_keys(C8H13O_CGR) == frozenset({6, 7})
    assert graph.stereogenic_atom_keys(C3H3CL2F3_CGR) == frozenset({1, 2})