Hi guys,
I need to remove a conformer from the cids list? I tried the code below,
but it doesn't work.
from rdkit import Chem
from rdkit.Chem import AllChem
mh = Chem.AddHs(Chem.MolFromSmiles('OCCCN'))
cids = AllChem.EmbedMultipleConfs(mh, numConfs=10, maxAttempts=1000,
pruneRmsThresh=0.5, numThreads=0,
randomSeed=-1)
print(list(cids))
mh.RemoveConformer(2)
print(list(cids))
Results:
[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
[0, 1, 2, 3, 4, 5, 6, 7, 8, 9]
Did I do it wrong? Thanks!
Best,
Leon
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