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

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:

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

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

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

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 >>>

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

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