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我有一个 Pyspark UDF 定义如下 -

from rdkit import Chem

input_smile = 'CCOC(=O)c1cc2cc(ccc2[nH]1)C(=O)O'
converted_smile_in = Chem.MolToSmiles(Chem.MolFromSmiles(input_smile)

def convertSmile(smile):
        return (Chem.MolToSmiles(Chem.MolFromSmiles(smile)))
applyconvertSmileUdf = udf(convertSmile)

data_converted = data_converted.withColumn("converted_smile", applyconvertSmileUdf(data_filtered.smiles))

if __name__ == "__main__": 
        # using the new approach
        data_converted.filter(data_converted.converted_smile == converted_smile_in ).select("id","smiles").show()
else:
        print("Cannot convert!")

data_converted.converted_smile 和 converted_smile_in 之间的比较会引发错误。我为 convert_smile 打印了大约 20 个值，看起来不错。我们不能这样进行字符串比较吗？

Boost.Python.ArgumentError：rdkit.Chem.rdmolfiles.MolToSmiles(NoneType) 中的 Python 参数类型与 C++ 签名不匹配：MolToSmiles(RDKit::ROMol mol, bool isomericSmiles=True, bool kekuleSmiles=False, int rootedAtAtom=-1, bool canonical=True, bool allBondsExplicit=False, bool allHsExplicit=False, bool doRandom=False)

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1 回答 1

0

代替

data_converted.filter(data_converted.converted_smile == converted_smile_in ).select("id","smiles").show()

和 

from pyspark.sql.functions import lit

data_converted.filter(data_converted.converted_smile == lit(converted_smile_in) ).select("id","smiles").show()
于 2020-02-04T10:50:13.383 回答