Question

这是一个普遍的问题，但是我提供了我的案例的例子。我有一个名为“描述符”的类，将其导入如下：

from rdkit.Chem import Descriptors

描述符有许多方法；例如：

Descriptors.MolWt()
Descriptors.HeavyAtomCount()

我可以获得以下描述符的方法列表：

names=[ x[0] for x in Descriptors._descList]
names

['MaxEStateIndex',
 'MinEStateIndex',
 'MaxAbsEStateIndex',
 'MinAbsEStateIndex',
 'qed',
 'MolWt',
 'HeavyAtomMolWt',
 'ExactMolWt',
 'NumValenceElectrons',
 'NumRadicalElectrons',
 'MaxPartialCharge',
 'MinPartialCharge',
 'MaxAbsPartialCharge',
 'MinAbsPartialCharge',
 'FpDensityMorgan1',
 'FpDensityMorgan2',
 'FpDensityMorgan3',
 'BalabanJ',
 'BertzCT',
 'Chi0',
 'Chi0n',
 'Chi0v',
 'Chi1',
 'Chi1n',
 'Chi1v',
 'Chi2n',
 'Chi2v',
 'Chi3n',
 'Chi3v',
 'Chi4n',
 'Chi4v',
 'HallKierAlpha',
 'Ipc',
 'Kappa1',
 'Kappa2',
 'Kappa3',
 'LabuteASA',
 'PEOE_VSA1',
 'PEOE_VSA10',
 'PEOE_VSA11',
 'PEOE_VSA12',
 'PEOE_VSA13',
 'PEOE_VSA14',
 'PEOE_VSA2',
 'PEOE_VSA3',
 'PEOE_VSA4',
 'PEOE_VSA5',
 'PEOE_VSA6',
 'PEOE_VSA7',
 'PEOE_VSA8',
 'PEOE_VSA9',
 'SMR_VSA1',
 'SMR_VSA10',
 'SMR_VSA2',
 'SMR_VSA3',
 'SMR_VSA4',
 'SMR_VSA5',
 'SMR_VSA6',
 'SMR_VSA7',
 'SMR_VSA8',
 'SMR_VSA9',
 'SlogP_VSA1',
 'SlogP_VSA10',
 'SlogP_VSA11',
 'SlogP_VSA12',
 'SlogP_VSA2',
 'SlogP_VSA3',
 'SlogP_VSA4',
 'SlogP_VSA5',
 'SlogP_VSA6',
 'SlogP_VSA7',
 'SlogP_VSA8',
 'SlogP_VSA9',
 'TPSA',
 'EState_VSA1',
 'EState_VSA10',
 'EState_VSA11',
 'EState_VSA2',
 'EState_VSA3',
 'EState_VSA4',
 'EState_VSA5',
 'EState_VSA6',
 'EState_VSA7',
 'EState_VSA8',
 'EState_VSA9',
 'VSA_EState1',
 'VSA_EState10',
 'VSA_EState2',
 'VSA_EState3',
 'VSA_EState4',
 'VSA_EState5',
 'VSA_EState6',
 'VSA_EState7',
 'VSA_EState8',
 'VSA_EState9',
 'FractionCSP3',
 'HeavyAtomCount',
 'NHOHCount',
 'NOCount',
 'NumAliphaticCarbocycles',
 'NumAliphaticHeterocycles',
 'NumAliphaticRings',
 'NumAromaticCarbocycles',
 'NumAromaticHeterocycles',
 'NumAromaticRings',
 'NumHAcceptors',
 'NumHDonors',
 'NumHeteroatoms',
 'NumRotatableBonds',
 'NumSaturatedCarbocycles',
 'NumSaturatedHeterocycles',
 'NumSaturatedRings',
 'RingCount',
 'MolLogP',
 'MolMR',
 'fr_Al_COO',
 'fr_Al_OH',
 'fr_Al_OH_noTert',
 'fr_ArN',
 'fr_Ar_COO',
 'fr_Ar_N',
 'fr_Ar_NH',
 'fr_Ar_OH',
 'fr_COO',
 'fr_COO2',
 'fr_C_O',
 'fr_C_O_noCOO',
 'fr_C_S',
 'fr_HOCCN',
 'fr_Imine',
 'fr_NH0',
 'fr_NH1',
 'fr_NH2',
 'fr_N_O',
 'fr_Ndealkylation1',
 'fr_Ndealkylation2',
 'fr_Nhpyrrole',
 'fr_SH',
 'fr_aldehyde',
 'fr_alkyl_carbamate',
 'fr_alkyl_halide',
 'fr_allylic_oxid',
 'fr_amide',
 'fr_amidine',
 'fr_aniline',
 'fr_aryl_methyl',
 'fr_azide',
 'fr_azo',
 'fr_barbitur',
 'fr_benzene',
 'fr_benzodiazepine',
 'fr_bicyclic',
 'fr_diazo',
 'fr_dihydropyridine',
 'fr_epoxide',
 'fr_ester',
 'fr_ether',
 'fr_furan',
 'fr_guanido',
 'fr_halogen',
 'fr_hdrzine',
 'fr_hdrzone',
 'fr_imidazole',
 'fr_imide',
 'fr_isocyan',
 'fr_isothiocyan',
 'fr_ketone',
 'fr_ketone_Topliss',
 'fr_lactam',
 'fr_lactone',
 'fr_methoxy',
 'fr_morpholine',
 'fr_nitrile',
 'fr_nitro',
 'fr_nitro_arom',
 'fr_nitro_arom_nonortho',
 'fr_nitroso',
 'fr_oxazole',
 'fr_oxime',
 'fr_para_hydroxylation',
 'fr_phenol',
 'fr_phenol_noOrthoHbond',
 'fr_phos_acid',
 'fr_phos_ester',
 'fr_piperdine',
 'fr_piperzine',
 'fr_priamide',
 'fr_prisulfonamd',
 'fr_pyridine',
 'fr_quatN',
 'fr_sulfide',
 'fr_sulfonamd',
 'fr_sulfone',
 'fr_term_acetylene',
 'fr_tetrazole',
 'fr_thiazole',
 'fr_thiocyan',
 'fr_thiophene',
 'fr_unbrch_alkane',
 'fr_urea']

现在，我想定义一个函数以列表形式返回所有Descriptors方法，而我正在尝试以下操作：

def fingerprint_all():
    names=[ x[0] for x in Descriptors._descList]
    features=[Descriptors.name() for name in names]
    return features

但是，当我调用该函数时，它返回错误：

print (fingerprint_all())

---------------------------------------------------------------------------
AttributeError                            Traceback (most recent call last)
<ipython-input-16-a36092bb806c> in <module>()
     23     return features
     24 
---> 25 print (fingerprint_all())

<ipython-input-16-a36092bb806c> in fingerprint_all()
     20 def fingerprint_all():
     21     names=[ x[0] for x in Descriptors._descList]
---> 22     features=[Descriptors.name() for name in names]
     23     return features
     24 

<ipython-input-16-a36092bb806c> in <listcomp>(.0)
     20 def fingerprint_all():
     21     names=[ x[0] for x in Descriptors._descList]
---> 22     features=[Descriptors.name() for name in names]
     23     return features
     24 

AttributeError: module 'rdkit.Chem.Descriptors' has no attribute 'name'

我不熟悉OO和类，非常感谢您的帮助！

Answer 1

您要执行的操作不是有效的python语法。请改用getattr：

features = [getattr(Descriptors, name) for name in names]

Answer 2

如果我看对了，您想一次计算出一个mol的所有描述符。

from rdkit import Chem
from rdkit.Chem import Descriptors
from rdkit.ML.Descriptors import MoleculeDescriptors

mol = Chem.MolFromSmiles('c1ccccc1O')

allDes = [d[0] for d in Descriptors._descList]

calc = MoleculeDescriptors.MolecularDescriptorCalculator(allDes)
c = calc.CalcDescriptors(mol)
print(c)

您将获得该分子的所有计算出的描述符。

(8.632222222222222, 0.3217592592592595, 8.632222222222222, 0.3217592592592595, 0.514729544768675, 94.11299999999999, 88.06499999999998, 94.041864812, 36, 0, 0.11507481947527982, -0.5079669948663066, 0.5079669948663066, 0.11507481947527982, 1.0, 1.5714285714285714, 1.8571428571428572, 3.0214653097240864, 134.10736969541455, 5.112884175122364, 3.833964941448087, 3.833964941448087, 3.393846850117352, 2.1342904002729384, 2.1342904002729384, 1.3355491589367874, 1.3355491589367874, 0.756193600181959, 0.756193600181959, 0.42799410427012347, 0.42799410427012347, -0.98, 47.19725257297226, 4.18611295681063, 1.6461962159398054, 0.9290591797144502, 42.22563687169298, 5.106527394840706, 5.749511833283905, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 18.19910120538483, 12.13273413692322, 0.0, 0.0, 5.106527394840706, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 30.33183534230805, 0.0, 5.749511833283905, 0.0, 0.0, 5.749511833283905, 0.0, 5.106527394840706, 0.0, 0.0, 0.0, 30.33183534230805, 0.0, 0.0, 0.0, 20.23, 0.0, 0.0, 0.0, 0.0, 5.749511833283905, 0.0, 0.0, 24.26546827384644, 6.06636706846161, 0.0, 5.106527394840706, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 0.0, 17.666666666666664, 0.0, 7, 1, 1, 0, 0, 0, 1, 0, 1, 1, 1, 1, 0, 0, 0, 0, 1, 1.3922, 28.106799999999993, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0)

Answer 3

您是否在类和该类的对象之间感到困惑。如果thing是类型Descriptors的对象，则可以调用thing.MoWt()，它将返回结果。如果您致电Descriptors.MoWt()，我想您会收到错误消息。

如果您想在thing上调用_desclist中命名的每个Descriptor的方法，则使用名称列表，您可能需要类似operator.methodcaller

for name in names:
    desc = operator.methodcaller(name)
    print name, desc(thing)

我希望这是您要问的，不是很清楚。

如何在列表理解内调用类方法

3 个答案: