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@mariacm12 mariacm12 commented Aug 26, 2025

Description

Adding visualization of sequence identity scores to html sequence alignments & optionally calculate approximated binding pocket similarity score on sequence alignment workflow. Fix #94

Todos

Notable points that this PR has either accomplished or will accomplish.

  • Improved code for sequence alignment
  • Remove MGLTools dependency in AutoDock Vina, which wasn't in conda-forge (only depends on Vina and openbabel now)
  • Added tests for Vina

Questions

  • Question 1 ..

Status

  • Ready to go

Developers certificate of origin

@mariacm12 mariacm12 requested a review from ijpulidos September 2, 2025 18:40
@ijpulidos ijpulidos added this to the release 0.7.2 milestone Oct 14, 2025
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codecov-commenter commented Oct 14, 2025

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 76.07%. Comparing base (3cf7848) to head (fa96c8d).

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  • ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.

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Add improvements to spectrum alignment plotting

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