Exemplo n.º 1
0
def test_from_metwork_v0():
    tsf = Transformation.from_metwork_v0(
        "[#6:1](=,:[#8:2])(-[#6:3])-[#6:4]>>[#6:4]-[#6:1](-[#8:2]-[H])(-[H])-[#6:3]"
    )
    assert (tsf.smarts ==
            "[#6:1](=[#8:2])(-[#6:3])-[#6:4]>>[#6:3]-[#6:1](-[#8:2])-[#6:4]")
    tsf = Transformation.from_metwork_v0(
        "[#6:1](-[#7:2]-[H:3])-[#6:4]-[#6:5]>>[#7:2](-[#6:3]1-[#6](-[#6](-[#6](-[#6](-[#8]-1)-[#6](=,:[#8])-[#8])-[#8])-[#8])-[#8])-[#6:1]-[#6:4]-[#6:5]"
    )
    assert (
        tsf.smarts ==
        "[#6:3](-[#7:1]-[#1:2])-[#6:4]-[#6:5]>>[#7:1](-[#6:2]1(-[#6](-[#6](-[#6](-[#6](-[#8]-1)-[#6](=[#8])-[#8])-[#8])-[#8])-[#8])-[H])-[#6:3]-[#6:4]-[#6:5]"
    )
Exemplo n.º 2
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def test_simplify_keep_cycles(smarts_metwork, smarts_simplified):
    tsf = Transformation.from_metwork_v0(smarts_metwork)
    assert tsf.simplify(cycles=True)[0].smarts == smarts_simplified
Exemplo n.º 3
0
def test_simplify_keep_bond_diff(smarts_metwork, smarts_simplified):
    tsf = Transformation.from_metwork_v0(smarts_metwork)
    assert tsf.simplify()[0].smarts == smarts_simplified