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
>
>
>
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