rdkit-blog/posts/2023-12-01-using_sascore_and_npscore

[utterances-bot]

RDKit blog - Calculating the SA_Score and NP_Score descriptors

How to use Python code from the RDKit Contrib directory.

https://greglandrum.github.io/rdkit-blog/posts/2023-12-01-using_sascore_and_npscore.html

[gmseabra]

Hi Greg,

Thanks for this info. Since the Contrib folder is already downloaded, may I ask why it is not just included in RDKit directly, so it could be imported simply with:

from rdkit import Contrib...

as we do with other parts of RDKit?

(I'm sure there's a reasoning behind it, I'm just curious what is it.)

Thanks a lot!

[greglandrum]

Hi @gmseabra, we treat the code in Contrib differently because we don't support it like we do the rest of the RDKit code. If it were included directly (or available by default) we would feel obligated to support it.

[gmseabra]

Got it, makes total sense. Thanks!