Hi Greg,
Thanks for looking at this.
I'm using rdkit '2022.09.4' in
Linux 5.4.0-139-generic #156-Ubuntu SMP Fri Jan 20 17:27:18 UTC 2023 x86_64
x86_64 x86_64 GNU/Linux
A similar behavior occurs with rdkit '2019.09.3' in
Linux 3.10.0-957.el7.x86_64 #1 SMP Thu Nov 8 23:39:32 UTC 2018 x86_64
x86_64 x86_64 GNU/Linux
(but descriptors with inconsistent values are 173 and 174)
With rdkit '2022.09.4' in Windows 10 Pro Version 10.0.19043 Build 19043 I
get always the same values, but descriptors 123 and 124 are 'nan' and
several values are significantly different from those obtained in Linux.
Joao
Greg Landrum <greg.land...@gmail.com> escreveu no dia quarta, 22/02/2023
à(s) 15:12:
> Hi Joao,
>
> I can't reproduce that behavior on Windows using the most recent
> conda-forge version of the RDKit: I always get the same values for the
> first few GETAWAY descriptors and numbers 245 and 246.
>
> Which operating system/RDKit version are you using?
>
> -greg
>
>
> -greg
>
> On Fri, Feb 17, 2023 at 9:45 PM J Sousa <jsousachemi...@gmail.com> wrote:
>
>> Hi,
>> I'm getting different results almost every time I run the script below.
>> Sometimes the descriptors in positions 245 and 246 get different very high
>> values.
>> The input.sdf file goes attached.
>>
>> import rdkit
>> from rdkit import Chem
>> from rdkit.Chem import Descriptors, rdMolDescriptors
>> suppl = Chem.SDMolSupplier('input.sdf', removeHs = False)
>> foutput = open("output.txt", "w")
>> for mol in suppl:
>> descriptorsGETAWAY=rdMolDescriptors.CalcGETAWAY(mol)
>> for item in descriptorsGETAWAY:
>> foutput.write("%s\n" % item)
>> foutput.close()
>>
>>
>> What is wrong?
>> Thanks,
>> Joao Sousa
>> _______________________________________________
>> Rdkit-discuss mailing list
>> Rdkit-discuss@lists.sourceforge.net
>> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>>
>
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