Hey guys,
Are there any differences between the ff.minimize and
MMFFGetMoleculeForceField for conformer optimization? Please see the
forllowing example:
from rdkit import Chem
from rdkit.Chem import AllChem
m = Chem.AddHs(Chem.MolFromSmiles('OCCCN'))
cids = AllChem.EmbedMultipleConfs(m, 10, randomSeed=1)
ps = AllChem.MMFFGetMoleculeProperties(m, mmffVariant='MMFF94s')
for cid in cids:
ff = AllChem.MMFFGetMoleculeForceField(m, ps, confId=cid)
ff.Initialize()
ff.Minimize(maxIts=1000)
print(ff.CalcEnergy())
optm = AllChem.MMFFOptimizeMoleculeConfs(m, maxIters=1000,
mmffVariant='MMFF94s')
print(optm)
Both give me the same set of energies for generated conformers. Thank you!
Best,
Leon
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