RDKit Deprecation Warnings for MorganFingerprint implementations

[RiesBen]

Hi,
not sure if that was already observed somewhere else, but I just recently stumbled over these warning:

[10:22:21] DEPRECATION WARNING: please use MorganGenerator
[10:22:21] DEPRECATION WARNING: please use MorganGenerator
[10:22:21] DEPRECATION WARNING: please use MorganGenerator
[10:22:21] DEPRECATION WARNING: please use MorganGenerator
[10:22:21] DEPRECATION WARNING: please use MorganGenerator
[10:22:21] DEPRECATION WARNING: please use MorganGenerator
[10:22:21] DEPRECATION WARNING: please use MorganGenerator
[10:22:21] DEPRECATION WARNING: please use MorganGenerator

I assume there is an RDKit change upcoming?

was using from conda-forge:

  Name      Version    Build            Channel    
─────────────────────────────────────────────────────
  librdkit  2024.03.5  h79cfef2_2       conda-forge
  rdkit     2024.03.5  py312h7b4b7d0_2  conda-forge

and via PyPi:

scikit_mol                    0.3.1

[EBjerrum]

Thanks for the heads-up. didn't see this warning.

[EBjerrum]

There'll be a redesigned base class needed and refactoring of most fingerprints . On the other hand, it will allow a more consistent implementation and opens up for some new features. A good overview of the options are in Gregs blogpost here:
https://greglandrum.github.io/rdkit-blog/posts/2023-01-18-fingerprint-generator-tutorial.html

[RiesBen]

Hackathon TIME ! :)

[EBjerrum]

Solved with #54 . Thanks for the effort!