Hi Paolo,
Thanks a lot for your response. I am going to try rdkit 2021.03.5 right
now...
I have checked where I have installed the previous built: I did use
conda-forge on both platforms:
[image: image.png]
Weird...
best,
Alexis
On Wed, 8 Sept 2021 at 14:04, Paolo Tosco <paolo.tosco.m...@gmail.com>
wrote:
> Hi Alexis,
>
> I have just installed rdkit 2021.03.5 from the conda-forge channel on a
> Windows machine and 208 descriptors are indeed available.
>
> >>> import sys
> >>> sys.platform
> 'win32'
> >>> import rdkit
> >>> rdkit.__version__
> '2021.03.5'
> >>> from rdkit.Chem import Descriptors
> >>> len(Descriptors._descList)
> 208
>
> The number of available descriptors depends on how RDKit is built.
> My guess is that the RDKit installation that you have on Windows does not
> come from the conda-forge channel and was built differently from the one
> you have installed on Linux.
>
> Cheers,
> p.
>
> On Wed, Sep 8, 2021 at 11:30 AM Alexis Parenty <
> alexis.parenty.h...@gmail.com> wrote:
>
>> Hi everyone,
>>
>> I have noticed some inconsistencies with the list of rdkit chemical
>> descriptor available between my Windows machine and my Linux machine.
>> I am running the same rdkit version on both platforms (2021.03.1) on the
>> same 3.9 python version.
>>
>> running the following from windows:
>>
>>
>> print(len(Descriptors._descList))
>> for each_descriptor in Descriptors._descList:
>> print(each_descriptor[0])
>>
>>
>> ==> 123
>> and no fragment descriptors ("fr_xxx")
>>
>> running the same from linux:
>> ==> 208
>> (same descriptors as on Windows + all the descriptors from the
>> Chem.Fragments module)
>>
>>
>> Could the fragment descriptors available on Linux be added to the list of
>> available fragments on Windows so that the ML models stay cross platform
>> compatible?
>>
>> Many thanks and regards,
>>
>> Alexis
>>
>>
>>
>> _______________________________________________
>> Rdkit-discuss mailing list
>> Rdkit-discuss@lists.sourceforge.net
>> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>>
>
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