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@PaulaKramer PaulaKramer commented Sep 26, 2025

Description

QED threshold adjustment

Todos

  • added notebook on threshold analysis
  • changed default threshold
  • rerun drug-likeness notebook
  • adapt text in notebooks
  • rerun kinfraglib notebook 4.2 with new pkidb
  • rerun askcos
  • regenerate plots

Status

  • Ready to go

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@PaulaKramer PaulaKramer mentioned this pull request Sep 26, 2025
13 tasks
@PaulaKramer PaulaKramer merged commit bf226dc into dev Nov 12, 2025
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@PaulaKramer PaulaKramer deleted the qed_threshold branch November 12, 2025 16:37
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3 participants