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matchms / ms2deepscore Public

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Fork 31
Star 81

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Fingerprint score refactoring#291

Merged

florian-huber merged 19 commits intomainmatchms/ms2deepscore:mainfrom

fingerprint_score_refactoringmatchms/ms2deepscore:fingerprint_score_refactoringCopy head branch name to clipboard

Mar 31, 2026

Conversation Commits19 (19)Checks Files changed

Merged

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

Commits

Commits on Mar 27, 2026

add logcount fingerprints (rdkit)
florian-huber
committed
add logcount fingerprints (rdkit)
florian-huber
committed
central place for fingerprint similarity computations (+tests)
florian-huber
committed
adjust to central similarity computations and expand/adjust tests
florian-huber
committed
adjust to new code place
florian-huber
committed
refactor code and fix small sampling bug
florian-huber
committed
minor test adjustment
florian-huber
committed
bump version
florian-huber
committed
large text expansion to increase coverage
florian-huber
committed
also test helper functions
florian-huber
committed
reduce code duplication (mostly to make sonarcloud happy)
florian-huber
committed
linting
florian-huber
committed

Commits on Mar 31, 2026

avoid unnecessary 2nd fingerprint computations
florian-huber
committed
fix
florian-huber
committed
reduce memory footprint of val-loss calculator
florian-huber
committed
expand val-loss calculator tests beyond first smoke tests
florian-huber
committed
use pandas<3.0
florian-huber
committed
add conftest to avoid GUI/tkinter issues
florian-huber
committed
detach tensor to avoid warnings
florian-huber
committed

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