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2.9.0

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@florian-huber florian-huber released this 31 Mar 11:59
990e3cf

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<3 since very recent changes to Pandas 3 seem to break a few things.

See #291

Full Changelog: 2.8.0...2.9.0