DeepChem | 基于DeepChem的GCN预测化合物溶解度

导入库

  

   

    

     

    
    

     

      from __future__ import print_function
     
    
   

    

     

    
    

     

      from __future__ import division
     
    
   

    

     

    
    

     

      from __future__ import unicode_literals
     
    
   

    

     

    
    

     

      from rdkit import Chem
     
    
   

    

     

    
    

     

      from rdkit.Chem.Draw import IPythonConsole
     
    
   

    

     

    
    

     

      from rdkit.Chem import Draw
     
    
   

    

     

    
    

     

      import deepchem as dc
     
    
   

    

     

    
    

     

      import numpy as np
     
    
   

    

     

    
    

     

      import tensorflow as tf
     
    
   

    

     

    
    

     

      from deepchem.models import GraphConvModel
     
    
  
 

载入数据

data = open('delaney-processed.csv')
 

特征化

  

   

    

     

    
    

     

      delaney_tasks = ['measured log solubility in mols per litre']
     
    
   

    

     

    
    

     

      featurizer = dc.feat.ConvMolFeaturizer()
     
    
   

    

     

    
    

     

      loader = dc.data.CSVLoader(tasks=delaney_tasks, smiles_field="smiles", featurizer=featurizer)
     
    
   

    

     

    
    

     

      dataset = loader.featurize(data, shard_size=8192)
     
    
   

    

     

    
    

     
 
     
    
   

    

     

    
    

     
  # Initialize trans
     
    
  
 

文章来源: drugai.blog.csdn.net，作者：DrugAI，版权归原作者所有，如需转载，请联系作者。

原文链接：drugai.blog.csdn.net/article/details/112250604