def test__stereomers():
""" test graph.stereomers
"""
assert graph.stereomers(C2H2CL2F2_CGR) == C2H2CL2F2_SGRS
assert graph.stereomers(C3H3CL2F3_CGR) == C3H3CL2F3_SGRS
assert graph.stereomers(C3H5N3_CGR) == C3H5N3_SGRS
assert graph.stereomers(C8H13O_CGR) == C8H13O_SGRS
def test__trans__is_stereo_compatible():
""" test graph.trans.is_stereo_compatible
"""
cgr1 = ({
0: ('C', 1, None),
1: ('C', 1, None),
2: ('C', 1, None),
3: ('C', 1, None),
4: ('F', 0, None),
5: ('F', 0, None),
6: ('O', 1, None)
}, {
frozenset({0, 1}): (1, None),
frozenset({0, 2}): (1, None),
frozenset({2, 4}): (1, None),
frozenset({3, 5}): (1, None),
frozenset({1, 3}): (1, None)
})
cgr2 = ({
0: ('C', 1, None),
1: ('C', 1, None),
2: ('C', 1, None),
3: ('C', 1, None),
4: ('F', 0, None),
5: ('F', 0, None),
6: ('O', 1, None)
}, {
frozenset({0, 1}): (1, None),
frozenset({0, 2}): (1, None),
frozenset({3, 6}): (1, None),
frozenset({2, 4}): (1, None),
frozenset({3, 5}): (1, None),
frozenset({1, 3}): (1, None)
})
cgr1 = graph.explicit(cgr1)
cgr2 = graph.explicit(cgr2)
ich1 = graph.inchi(cgr1)
ich2 = graph.inchi(cgr2)
smi1 = automol.inchi.smiles(ich1)
smi2 = automol.inchi.smiles(ich2)
print(smi1)
print(smi2)
cgr1s = graph.connected_components(cgr1)
cgr2s = graph.connected_components(cgr2)
tras, _, _ = graph.reac.addition(cgr1s, cgr2s)
for tra in tras:
assert graph.backbone_isomorphic(graph.trans.apply(tra, cgr1), cgr2)
sgr1 = graph.stereomers(cgr1)[0]
print(sgr1)
for sgr2 in graph.stereomers(cgr2):
print(sgr2)
print(graph.trans.is_stereo_compatible(tra, sgr1, sgr2))
