RDKit | 分子的力场优化

导入库

from rdkit import Chem
from rdkit.Chem import AllChem
from rdkit.Chem.Draw import IPythonConsole
from rdkit.Chem.Draw.MolDrawing import MolDrawing, DrawingOptions
import pickle

载入数据

molH = pickle.load(open('molH.pkl','rb'))
molH

print (Chem.MolToMolBlock(molH))

     RDKit          2D

 33 33  0  0  0  0  0  0  0  0999 V2000
    4.5000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0