The following code gives 63.50505459068998 66.40551367349616
I don’t understand why the two numbers are not the same Any tips would be appreciated Thanks, Jan smiles = "c1ccc(cc1)CCCCOCCCCCCNC[C@@H](c2ccc(c(c2)CO)O)O" #CONF_107 mol = Chem.MolFromSmiles(smiles) mol = Chem.AddHs(mol) m = Chem.Mol(mol) confs = 20 AllChem.EmbedMultipleConfs(m,numConfs=confs,randomSeed=2,useExpTorsionAnglePrefs=True,useBasicKnowledge=True) energies = AllChem.MMFFOptimizeMoleculeConfs(m,maxIters=2000) energies_list = [e[1] for e in energies] min_e_index = energies_list.index(min(energies_list)) #print(energies_list) print(energies_list[min_e_index]) mol.AddConformer(m.GetConformer(min_e_index)) prop = AllChem.MMFFGetMoleculeProperties(mol, mmffVariant="MMFF94") ff = AllChem.MMFFGetMoleculeForceField(mol,prop) low_energy = ff.CalcEnergy() print(low_energy) _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
