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adding support for HETATM in caprieval #1279

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@VGPReys VGPReys commented May 28, 2025

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
  • Does not break licensing
  • Does not add any dependencies, if it does please add a thorough explanation

Summary of the Pull Request

Adding support to use HETATM from reference file in caprieval module.
This is performed by using an additional parameter: keep_hetatm (default false) in the module allowing to keep HETATM from the input reference file.

Related Issue

Closes #1271

@VGPReys VGPReys requested a review from a team May 29, 2025 07:44
@VGPReys VGPReys self-assigned this May 29, 2025
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VGPReys commented Jun 18, 2025

And do we want the default to be false?

I have no idea.

  • Default true: easier to test a reference structure that contains HETATM(s)
  • Default false: easy to get rid of most of the undesired things from a PDB file (water, ions, ...)

@AnnaKravchenko AnnaKravchenko added m|caprieval Improvements in caprieval module enhancement Improving something in the codebase labels Jul 8, 2025
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Allow references containing HETATM in caprieval
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