Re: [Rdkit-discuss] Cross platform inconsistency with the Descriptor module

2021-09-09 Thread Alexis Parenty
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

Re: [Rdkit-discuss] Cross platform inconsistency with the Descriptor module

2021-09-09 Thread Paolo Tosco
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

Re: [Rdkit-discuss] Cross platform inconsistency with the Descriptor module

2021-09-08 Thread Paolo Tosco
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 >

Re: [Rdkit-discuss] Cross platform inconsistency with the Descriptor module

2021-09-08 Thread Alexis Parenty
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

Re: [Rdkit-discuss] Cross platform inconsistency with the Descriptor module

2021-09-08 Thread Paolo Tosco
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