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@kabu00002 kabu00002 commented Sep 10, 2025

Description

Changed deduplication procedure such that the inchis of standardized fragments are compared.

Todos

  • CustomKinFragLib deduplication based on inchi
  • Generate figures as pdf instead of png
  • Chembl update fixes in notebook 4.4
  • rerun notebooks (CI)

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Status

  • Ready to go

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@PaulaKramer PaulaKramer merged commit 6b85b84 into dev Sep 26, 2025
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@PaulaKramer PaulaKramer deleted the inchi_deduplication branch September 26, 2025 14:00
@PaulaKramer PaulaKramer mentioned this pull request Sep 26, 2025
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3 participants