Hi Leon,
To access the conformers of the molecule, try mh.GetConformers(). Thus, to
check the number of conformers, try len(mh.GetConformers()). Alternatively,
you may use mh.GetNumConformers() to directly get the number of conformers
a molecule has.
The cids variable is not affected by functions on the molecule object,
that’s why it remains the same.
Best regards,
Omar
On Sat, Nov 23, 2019 at 1:10 AM topgunhaides . <sunzhi....@gmail.com> wrote:
> 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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