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Full molecule analysis#98

Merged
PaulaKramer merged 9 commits intodevfrom
full-mol-eval
Jan 28, 2026
Merged

Full molecule analysis#98
PaulaKramer merged 9 commits intodevfrom
full-mol-eval

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@PaulaKramer
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@PaulaKramer PaulaKramer commented Jan 20, 2026

Description

Adding analysis of recombined molecules

Todos

  • Enamine rejected fragment examples with Tanimoto
  • Recombination notebook
  • Recombination script
  • Adapt readme to add notebook
  • Adapt readme changed combinatorial library
  • Link new zenodo
  • Check CI: excluded new notebook

Status

  • Ready to go

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@PaulaKramer PaulaKramer mentioned this pull request Jan 27, 2026
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@PaulaKramer PaulaKramer merged commit cfa71d0 into dev Jan 28, 2026
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@PaulaKramer PaulaKramer deleted the full-mol-eval branch January 28, 2026 09:41
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