RDKit | 通过分析活性化合物确定指标阈值

RDKit | PD/PD-L1抑制活性化合物指标分析

RDKit | 基于SSSR区分环状化合物和链状化合物

 

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导入库

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

载入数据

df = pd.read_csv('PD1_inhibitor_dataset.csv')

计算描述符

PandasTools.AddMoleculeColumnToFrame(df, 'smiles')

df['MW'] = df.ROMol.map(Descriptors.MolWt)
df['MolLogP'] = df.ROMol.map(Descriptors.MolLogP)
df['NumHDonors'] = df.ROMol.map(Descriptors.NumHDonors)
df['NumHAcceptors'] = df.ROMol.map(Descriptors.NumHAcceptors)
df['NumRotatableBonds'] = df.ROMol.map(Descriptors.NumRotata