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Switch to chemap fingerprints#289

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florian-huber merged 17 commits intomainfrom
chemap_fingerprints
Mar 26, 2026
Merged

Switch to chemap fingerprints#289
florian-huber merged 17 commits intomainfrom
chemap_fingerprints

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@florian-huber
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@florian-huber florian-huber commented Mar 25, 2026

  • Switch to using chemap code for fingerprint computations and for Tanimoto (generalized Tanimoto) score computations. This will also allow us to depart from our former default setting, which was rdkit binary (aka. "daylight") fingerprints.
  • Remove any reliance on add_fingerprints() from matchms, which will soon be deprecated
  • Fix deprecated warning from numpy code snippet
  • expand tests
  • Main price to pay: Drop support of Python 3.10

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Quality Gate Failed Quality Gate failed

Failed conditions
66.7% Coverage on New Code (required ≥ 80%)

See analysis details on SonarQube Cloud

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only self-reviewed...

@florian-huber florian-huber merged commit d411828 into main Mar 26, 2026
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@florian-huber florian-huber deleted the chemap_fingerprints branch March 26, 2026 14:06
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