Thanks again Paolo for your help with fixing this issue on my machine.
Best,
Alexis
On Thu, 9 Sept 2021 at 11:45, Paolo Tosco
wrote:
> Just to close the loop on this topic if someone runs into the same issue:
>
> the problem was caused by RDBASE being set to
> %CONDA_PREFIX%\Lib\site-packages\rd
Just to close the loop on this topic if someone runs into the same issue:
the problem was caused by RDBASE being set to
%CONDA_PREFIX%\Lib\site-packages\rdkit.
As a consequence, the RDConfig.py script would not use the correctly
configured paths set in RDPaths.py, but rather set the RDDataDir pat
Hi Alexis,
I did some more investigation. The fragment descriptors are parsed from a
CSV file located in RDConfig.RDDataDir:
On my machine I see this:
>>> import os
>>> from rdkit.Chem import Fragments
>>> len([f for f in dir(Fragments) if f.startswith("fr_")])
85
>>> from rdkit import RDConfig
>
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
wrote:
> Hi Alexis
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._descL
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