Thanks, Diogo! Now the two files are essentially the same.
Diogo Martins escreveu no dia quarta, 15/06/2022
à(s) 20:53:
> Hi JSousa,
>
> Adding "removeHs=False" when reading from SDF should fix it.
>
> Best regards,
> Diogo
>
> On Wed, 15 Jun 2022 at 01:24, J Sousa wrote:
>
>> Hi Greg,
>>
>>
Hi JSousa,
Adding "removeHs=False" when reading from SDF should fix it.
Best regards,
Diogo
On Wed, 15 Jun 2022 at 01:24, J Sousa wrote:
> Hi Greg,
>
> Including the randomSeed argument in all instances didn't change the
> situation:
>
Hi Greg,
Including the randomSeed argument in all instances didn't change the
situation:
AllChem.EmbedMolecule(mol,useRandomCoords=True,randomSeed=42)
The descriptors are still different using the same randomSeed=42. And they
are quite different (not just the normal fluctuations from different
Hi,
I guess the differences you are seeing are arising because you have
different conformers of the molecule.
The conformer generation process in EmbedMolecule() uses a stochastic
procedure and if you want to be sure that you get the same results from
multiple runs you need to provide a random
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