Beispiel #1
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def test_guess_bond_order__CNO_aromatic_pairs_is_1_5():
    assert guess_bond_order('C_R', 'C_R') == 1.5
    assert guess_bond_order('N_R', 'N_R') == 1.5
    assert guess_bond_order('O_R', 'O_R') == 1.5
    assert guess_bond_order('C_R', 'N_2') == 1
    assert guess_bond_order('N_R', 'O_2') == 1
    assert guess_bond_order('O_R', 'C_2') == 1
Beispiel #2
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def test_guess_bond_order__CNO_trigonal_pairs_is_2():
    assert guess_bond_order('C_2', 'C_2') == 2
    assert guess_bond_order('N_2', 'N_2') == 2
    assert guess_bond_order('O_2', 'O_2') == 2
    assert guess_bond_order('C_2', 'N_2') == 1
    assert guess_bond_order('N_2', 'O_2') == 1
    assert guess_bond_order('O_2', 'C_2') == 1
Beispiel #3
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def test_guess_bond_order__two_tetrahedrals_is_1():
    assert guess_bond_order('C_3', 'C_3') == 1
    assert guess_bond_order('N_3', 'N_3') == 1
    assert guess_bond_order('O_3', 'O_3') == 1
    assert guess_bond_order('O_3', 'C_3') == 1
    assert guess_bond_order('N_3', 'C_3') == 1
    assert guess_bond_order('N_3', 'O_3') == 1
Beispiel #4
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def test_guess_bond_order__rules_for_azido_is_2():
    rules = [({'N_1'}, 2), ({'N_1', 'N_2'}, 2)]
    assert guess_bond_order('N_1', 'N_1') == 1
    assert guess_bond_order('N_1', 'N_1', rules) == 2
    assert guess_bond_order('N_1', 'N_2') == 1
    assert guess_bond_order('N_1', 'N_2', rules) == 2
Beispiel #5
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def test_guess_bond_order__H_and_group_7_elements_is_1():
    assert guess_bond_order('H_', 'C_3') == 1
    assert guess_bond_order('F_', 'C_3') == 1
    assert guess_bond_order('Cl', 'C_3') == 1
    assert guess_bond_order('Br', 'C_3') == 1
    assert guess_bond_order('I', 'C_3') == 1