基于机器学习的化合物活性预测模型
利用化合物的结构与活性数据,基于 RDKit 和 Python3 的机器
学习活性预测模型小示例。
代码示例:
1. #导入必须的包
2. #!/usr/bin/env python3
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4. from rdkit.Chem import Descriptors
5. from rdkit.Chem import AllChem as ch
6. from rdkit.Chem import Draw as d
7. from rdkit import DataStructs
8. import pandas as pd
9. from rdkit.Chem import rdMolDescriptors as rdescriptors
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from matplotlib.mlab import PCA
import matplotlib.pyplot as plt
import csv
from rdkit.SimDivFilters.rdSimDivPickers import
import sklearn
from rdkit.Chem import PandasTools, Descriptors,
from pandas import DataFrame
from sklearn.model_selection import
MaxMinPicker
MolFromSmiles
train_test_split
from sklearn import svm
import numpy as np
from sklearn.metrics import mean_squared_error
import matplotlib.pyplot as plt