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@rvhonorato rvhonorato commented Sep 3, 2025

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Checklist

  • Tests added for the new code
  • Documentation added for the code changes
  • Modifications / enhancements are reflected on the haddock3 user-manual
  • CHANGELOG.md is updated to incorporate new changes
  • Haddock3 version has been incremented in pyproject.toml
  • Does not break licensing
  • Does not add any dependencies, if it does please add a thorough explanation

Summary of the Pull Request

This PR is a cherry-pick from #1360 which added the libnotebooks.

This lib contains helper functions that should be used in jupyternotebooks

Related Issue

#1367

Additional Info

@rvhonorato rvhonorato marked this pull request as ready for review September 3, 2025 09:53
@rvhonorato rvhonorato requested a review from a team September 3, 2025 10:12
@rvhonorato rvhonorato added the enhancement Improving something in the codebase label Sep 3, 2025
AnnaKravchenko
AnnaKravchenko previously approved these changes Sep 4, 2025
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@AnnaKravchenko AnnaKravchenko left a comment

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Tested on antibody-antigen example (chains A and B) in a local Jupyter Notebook - both alignment and visualisation are working!

I see several ways to improve the code and expand functionality, which I will open as a separate issue to avoid blocking notebook development.

@AnnaKravchenko
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Looking closer - no need to "expand functionality”.

My issues were with:

  1. Colouring chain C as it appeared grey, since there’s no default colour for it.
  2. Aligning NAs (so not wiht “CA”, but with “P”)
    But manual definition, like:
model1_colors={"A": "red", "B": "orange", "C":"pink”}
model2_colors={"A": "blue", "B": "green", "C":"lime”}
atom_types=["P",'CA']

fixes it entirely.

This is smth to mention in documentation, not adress via code.

Adding colouring for chain C and additional atoms types
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Now chains C are colourful and NAs alignment works by default, all good

@amjjbonvin amjjbonvin merged commit 857f86e into main Sep 4, 2025
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@amjjbonvin amjjbonvin deleted the libnotebook branch September 4, 2025 13:35
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3 participants