本文整理汇总了Python中molvs.standardize.standardize_smiles函数的典型用法代码示例。如果您正苦于以下问题：Python standardize_smiles函数的具体用法？Python standardize_smiles怎么用？Python standardize_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standardize_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_pyrimidone_charge_recombination
def test_pyrimidone_charge_recombination():
"""Recombine aromatic 1,3-separated charges to form pyrimidone."""
eq_(standardize_smiles("[O-]c1[n+](C)cccc1"), "Cn1ccccc1=O")示例2: test_nitro_normalization
def test_nitro_normalization():
"""Normalize nitro group."""
eq_(standardize_smiles("C1(=CC=CC=C1)[N+](=O)[O-]"), "O=[N+]([O-])c1ccccc1")示例3: test_nitro_normalization5
def test_nitro_normalization5():
"""Normalize nitro group."""
eq_(standardize_smiles("O[N+](=O)[O-]"), "O=[N+]([O-])O")示例4: test_disconnect_metal3
def test_disconnect_metal3():
"""Disconnect Pt in metal complex."""
eq_(standardize_smiles("[Pt](Cl)(Cl)(O)(O)(NC(C)C)NC(C)C"), "[OH-].[OH-].[Cl-].[Cl-].[Pt+6].CC(C)[NH-].CC(C)[NH-]")示例5: test_disconnect_metal5
def test_disconnect_metal5():
"""Silver carbonate. Unsure about this one."""
eq_(standardize_smiles("[Ag]OC(=O)O[Ag]"), "[Ag+].[Ag+].O=C([O-])[O-]")示例6: test_disconnect_metal6
def test_disconnect_metal6():
""""""
eq_(standardize_smiles("C1(CCCCC1)[Zn]Br"), "[Zn+2].[Br-].[CH-]1CCCCC1")示例7: test_disconnect_metal
def test_disconnect_metal():
"""Break metal-organic covalent bonds."""
eq_(standardize_smiles("[Na]OC(=O)c1ccccc1"), "[Na+].O=C([O-])c1ccccc1")示例8: test_charge_to_protonated_atom6
def test_charge_to_protonated_atom6():
"""Shift positive charge from nonprotonated to protonated atom."""
eq_(standardize_smiles("[nH]1ccc(=[N+](C)C)cc1"), "CN(C)c1cc[nH+]cc1")示例9: test_charge_to_protonated_atom7
def test_charge_to_protonated_atom7():
"""Shift positive charge from nonprotonated to protonated atom."""
eq_(standardize_smiles("CNc1cc[n+](C)cc1"), "C[NH+]=c1ccn(C)cc1")示例10: test_1_5_aromatic_charge_recombination2
def test_1_5_aromatic_charge_recombination2():
"""Recombine aromatic 1,5-separated charges."""
eq_(standardize_smiles("C[n+]1ccc([N-]C)cc1"), "CN=c1ccn(C)cc1")示例11: test_aromaticity2
def test_aromaticity2():
"""Both rings should be aromatic."""
eq_(standardize_smiles("C[N]1C=NC2=C1C(=O)N(C)C(=O)N2C"), "Cn1cnc2c1c(=O)n(C)c(=O)n2C")
eq_(standardize_smiles("Cn1cnc2c1c(=O)n(C)c(=O)n2C"), "Cn1cnc2c1c(=O)n(C)c(=O)n2C")示例12: test_1_5_aromatic_charge_recombination
def test_1_5_aromatic_charge_recombination():
"""Recombine aromatic 1,5-separated charges."""
eq_(standardize_smiles("[n-]1ccc(=[N+](C)C)cc1"), "CN(C)c1ccncc1")示例13: test_1_5_nonaromatic_charge_recombination
def test_1_5_nonaromatic_charge_recombination():
"""Recombine non-aromatic 1,5-separated charges."""
eq_(standardize_smiles("C[N-]C=CC=[N+](C)C"), "CN=CC=CN(C)C")示例14: test_pyrimidone_charge_recombination2
def test_pyrimidone_charge_recombination2():
"""Recombine aromatic 1,3-separated charges to form pyrimidone."""
eq_(
standardize_smiles("COc1cc2ccc3c4c(OC)cc(OC)c(OC)c4c([O-])[n+](C)c3c2cc1OC"),
"COc1cc2ccc3c4c(OC)cc(OC)c(OC)c4c(=O)n(C)c3c2cc1OC",
)示例15: test_charge_preservation2
def test_charge_preservation2():
""""""
eq_(standardize_smiles("[Cl-].C[NH+](C)C"), "[Cl-].C[NH+](C)C")