本文整理汇总了Python中molvs.standardize.canonicalize_tautomer_smiles函数的典型用法代码示例。如果您正苦于以下问题:Python canonicalize_tautomer_smiles函数的具体用法?Python canonicalize_tautomer_smiles怎么用?Python canonicalize_tautomer_smiles使用的例子?那么恭喜您, 这里精选的函数代码示例或许可以为您提供帮助。
在下文中一共展示了canonicalize_tautomer_smiles函数的15个代码示例,这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞,您的评价将有助于系统推荐出更棒的Python代码示例。
示例1: test_1_3_aromatic_heteroatom_canonicalization3
def test_1_3_aromatic_heteroatom_canonicalization3():
"""1,3 aromatic heteroatom H shift"""
eq_(canonicalize_tautomer_smiles('Oc1ncc[nH]1'), 'O=c1[nH]cc[nH]1')
示例2: test_cyano_iso_cyanic_acid_canonicalization2
def test_cyano_iso_cyanic_acid_canonicalization2():
"""cyano/iso-cyanic acid tautomer"""
eq_(canonicalize_tautomer_smiles('C(=N)=O'), 'N=C=O')
示例3: test_isocyanide_canonicalization2
def test_isocyanide_canonicalization2():
"""isocyanide tautomer"""
eq_(canonicalize_tautomer_smiles('[C-]#[NH+]'), 'C#N')
示例4: test_keten_ynol_canonicalization2
def test_keten_ynol_canonicalization2():
"""keten/ynol tautomer"""
eq_(canonicalize_tautomer_smiles('CC#CO'), 'CC=C=O')
示例5: test_oxim_nitroso_canonicalization2
def test_oxim_nitroso_canonicalization2():
"""oxim nitroso tautomer"""
eq_(canonicalize_tautomer_smiles('CC(C)N=O'), 'CC(C)=NO')
示例6: test_heterocyclic_canonicalization4
def test_heterocyclic_canonicalization4():
"""heterocyclic tautomer"""
eq_(canonicalize_tautomer_smiles('n1ccc2c[nH]ccc12'), 'c1cc2[nH]ccc2cn1')
示例7: test_furanone_canonicalization
def test_furanone_canonicalization():
"""furanone tautomer"""
eq_(canonicalize_tautomer_smiles('C1=CC=C(O1)O'), 'Oc1ccco1')
示例8: test_1_5_aromatic_heteroatom_canonicalization6
def test_1_5_aromatic_heteroatom_canonicalization6():
"""1,5 aromatic heteroatom H shift"""
eq_(canonicalize_tautomer_smiles('Oc1c(cccc3)c3nc2ccncc12'), 'O=c1c2ccccc2[nH]c2ccncc12')
示例9: test_1_3_1_5_aromatic_heteroatom_canonicalization
def test_1_3_1_5_aromatic_heteroatom_canonicalization():
"""1,3 and 1,5 aromatic heteroatom H shift"""
eq_(canonicalize_tautomer_smiles('Oc1ncncc1'), 'O=c1cc[nH]cn1')
示例10: test_1_3_heteroatom_canonicalization6
def test_1_3_heteroatom_canonicalization6():
"""1,3 heteroatom H shift"""
eq_(canonicalize_tautomer_smiles('CN=c1[nH]cncc1'), 'CN=c1cc[nH]cn1')
示例11: test_1_5_aromatic_heteroatom_canonicalization4
def test_1_5_aromatic_heteroatom_canonicalization4():
"""1,5 aromatic heteroatom H shift"""
eq_(canonicalize_tautomer_smiles('Cc1nnc2nc[nH]n12'), 'Cc1n[nH]c2ncnn12')
示例12: test_1_3_heteroatom_canonicalization5
def test_1_3_heteroatom_canonicalization5():
"""1,3 heteroatom H shift"""
eq_(canonicalize_tautomer_smiles('N=c1[nH]ccn(C)1'), 'Cn1cc[nH]c1=N')
示例13: test_1_3_heteroatom_canonicalization4
def test_1_3_heteroatom_canonicalization4():
"""1,3 heteroatom H shift"""
eq_(canonicalize_tautomer_smiles('SC(N)=N'), 'NC(N)=S')
示例14: test_1_3_heteroatom_canonicalization2
def test_1_3_heteroatom_canonicalization2():
"""1,3 heteroatom H shift"""
eq_(canonicalize_tautomer_smiles('CNC(C)=O'), 'CNC(C)=O')
示例15: test_1_11_aromatic_heteroatom_canonicalization2
def test_1_11_aromatic_heteroatom_canonicalization2():
"""1,11 aromatic heteroatom H shift"""
eq_(canonicalize_tautomer_smiles('N=C1C=CC(=Cc2ccc(O)cc2)C=C1'), 'Nc1ccc(C=C2C=CC(=O)C=C2)cc1')