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Fingerprint score refactoring#291

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florian-huber merged 19 commits intomainfrom
fingerprint_score_refactoring
Mar 31, 2026
Merged

Fingerprint score refactoring#291
florian-huber merged 19 commits intomainfrom
fingerprint_score_refactoring

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@florian-huber florian-huber commented Mar 27, 2026 •
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  • 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.

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sonarqubecloud bot commented Mar 27, 2026

Quality Gate Failed Quality Gate failed

Failed conditions
32.6% Coverage on New Code (required ≥ 80%)
6.0% Duplication on New Code (required ≤ 3%)

See analysis details on SonarQube Cloud

@florian-huber florian-huber merged commit 990e3cf into main Mar 31, 2026
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@florian-huber florian-huber deleted the fingerprint_score_refactoring branch March 31, 2026 11:46
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