RDKit | 建立溶解度预测的LightGBM回归模型

导入库

import pandas as pd
import numpy as np
from tqdm.auto import tqdm
from rdkit import Chem
from rdkit.Chem import rdMolDescriptors #molecular descriptors
from lightgbm import LGBMRegressor, plot_importance #LightGBM models
from sklearn.model_selection import train_test_split #ML trainining
from sklearn.metrics import r2_score, mean_squared_error #ML stats
import seaborn as sns #Plotting
from yellowbrick.regressor import prediction_error, ResidualsPlot
 
sns.set_context('talk')
tqdm.pandas()

载入数据

df = pd.read_csv("solubility_data_ok.csv")
df.head()

 定义分子描述符计算函数

property_name