RDKit | 分子的多种构象

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
from rdkit.Chem import PyMol

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

cids = AllChem.EmbedMultipleConfs(molH, 
                                  clearConfs=True, 
                                  numConfs=100, 
                                  pruneRmsThresh=1)