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