RDKit | PD/PD-L1抑制活性 化合物指标分析

导入库

from rdkit import rdBase, Chemfrom rdkit.Chem import AllChem, Draw, Descriptors, PandasToolsimport pandas as pdimport matplotlib.pyplot as plt%matplotlib inline

载入数据

df = pd.read_csv(PD1_inhibitor_dataset.csv)print(df.shape)

(53, 6)

查看列名

print(df.columns)

Index([compound_id, patent_no, example_no, schembl_id, applicant,smiles],dtype=object)

查看数据

df.hea