导入库
from rdkit import rdBase, Chem
from rdkit.Chem import AllChem, Draw, Descriptors, PandasTools
import pandas as pd
import 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'