由SMILES生成pkl文件
代码如下:
from rdkit import Chem
impor pickle
mol=Chem.MolFromSmiles('CC1CCC(C2NC3CCC(C)CN3C2CC(O)N(C)C)CC1')
output=open('mol.pkl','wb')
pickle.dump(mol,output)
output.close()
mol = pickle.load(open('mol.pkl','rb'))
mol
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