Hey Omar,
Thanks! I was trying to write some codes for fieltering purposes (therefore
need to remove certain conformers). This helps a lot. Appreciate it!
Best,
Leon
On Fri, Nov 22, 2019 at 5:19 PM Omar H94 <omar8...@gmail.com> wrote:
> 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
>>
>> _______________________________________________
>> Rdkit-discuss mailing list
>> Rdkit-discuss@lists.sourceforge.net
>> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>>
>
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