What's Changed
- Add more fingerprints (now including rdkit unfolded variants, count and log-count)
- lower memory footprint of validation loss calculations
- Fix sampling issue during training
- Central implementation of fingerprint based similarities in
fingerprint_similarity_computations.py - Expand testing
- Address a few deprecated/warning issues
- Set pandas to
pandas<3since very recent changes to Pandas 3 seem to break a few things.
See #291
Full Changelog: 2.8.0...2.9.0