示例#1
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def test_bond_complexes_calculation() -> None:
    states = Union(*(ValueSet(state_from_str(x))
                     for x in ('A@0_[C]--C@2_[A]', 'C@2_[(r)]-{p}',
                               'A@0_[C]--0', 'C@2_[A]--0', 'C@2_[(r)]-{0}')))

    assert len(bond_complexes(states)) == 3
示例#2
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def test_bond_complexes_poly_calculation() -> None:
    states = Union(*(ValueSet(state_from_str(x))
                     for x in ('R@1_[Y]--Y@2_[R]', 'Y@2_[Y]--Y@3_[Y]',
                               'Y@3_[R]--R@4_[Y]', 'R@4_[Ras]--Ras@5_[R]')))

    assert len(bond_complexes(states)) == 5
示例#3
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def test_bond_complexes_calculation_unordered() -> None:
    states = Union(*(ValueSet(state_from_str(x))
                     for x in ('A@0_[C]--C@5_[A]', 'C@5_[B]--B@3_[C]', 'B@3_[D]--D@2_[B]')))

    assert len(bond_complexes(states)) == 4
示例#4
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def test_bond_complexes_ring_calculation() -> None:
    states = Union(*(ValueSet(state_from_str(x))
                     for x in ('A@0_[B]--B@2_[A]', 'B@2_[C]--C@3_[B]',
                               'C@3_[D]--D@4_[C]', 'D@4_[A]--A@0_[D]')))

    assert len(bond_complexes(states)) == 11