Skip to content

feat: implement from_AlphaFold fetcher #3377#5335

Closed
jhawpetoss6-collab wants to merge 1 commit intoMDAnalysis:developfrom
jhawpetoss6-collab:strike/fetch-alphafold-method
Closed

feat: implement from_AlphaFold fetcher #3377#5335
jhawpetoss6-collab wants to merge 1 commit intoMDAnalysis:developfrom
jhawpetoss6-collab:strike/fetch-alphafold-method

Conversation

@jhawpetoss6-collab
Copy link

@jhawpetoss6-collab jhawpetoss6-collab commented Mar 24, 2026

This PR implements the requested from_AlphaFold fetcher for MDAnalysis, allowing users to download and cache structures directly from the AlphaFold Protein Structure Database (#3377).

Changes:

  • Added MDAnalysis.fetch.alphafold module with from_AlphaFold function.
  • Integrated with pooch for robust caching and download management.
  • Exposed fetch in the top-level MDAnalysis namespace for easier access.
  • Supports PDB and CIF formats.

/claim #3377


📚 Documentation preview 📚: https://mdanalysis--5335.org.readthedocs.build/en/5335/

@BradyAJohnston
Copy link
Member

Closing due to AI policy.

@codecov
Copy link

codecov bot commented Mar 24, 2026

Codecov Report

❌ Patch coverage is 50.00000% with 13 lines in your changes missing coverage. Please review.
✅ Project coverage is 93.79%. Comparing base (9f6d169) to head (1f96c3f).

Files with missing lines Patch % Lines
package/MDAnalysis/fetch/alphafold.py 40.90% 13 Missing ⚠️
Additional details and impacted files
@@             Coverage Diff             @@
##           develop    #5335      +/-   ##
===========================================
- Coverage    93.83%   93.79%   -0.05%     
===========================================
  Files          182      183       +1     
  Lines        22492    22516      +24     
  Branches      3199     3203       +4     
===========================================
+ Hits         21106    21118      +12     
- Misses         924      936      +12     
  Partials       462      462              

☔ View full report in Codecov by Sentry.
📢 Have feedback on the report? Share it here.

🚀 New features to boost your workflow:
  • ❄️ Test Analytics: Detect flaky tests, report on failures, and find test suite problems.

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet

Projects

None yet

Development

Successfully merging this pull request may close these issues.

2 participants