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Ensure user-provided PDBs are used for clustering #83

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merged 2 commits into from
Jan 26, 2024

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@keithchev keithchev commented Jan 25, 2024

Overview

This PR makes two changes to fix bugs that may prevent user-provided PDB files from being used for clustering:

  • it makes copy_pdb and make_pdb ambiguous rules with precedence given to copy_pdb; this prevents make_pdb from being called if a user-provided PDB is present for a given input protid
  • it removes the input protids from the list of protids for which to download PDBs from alphafold so that either copy_pdb or make_pdb is always called for all of the input protids

This should (hopefully) address #82.

This behavior is not currently covered by automated testing, but I tested manually that copy_pdb is called when a PDB is present in the input directory, whether or not its protid was among the aggregated hits for which alphafold PDBs are downloaded.

PR checklist

  • Tag the issue(s) or milestones this PR fixes (e.g. Fixes #123, Resolves #456).
  • Describe the changes you've made.
  • Describe any tests you have conducted to confirm that your changes behave as expected.
  • If you've added new software dependencies, make sure that those dependencies are included in the appropriate conda environments.
  • If you've added new functionality, make sure that the documentation is updated accordingly.
  • If you encountered bugs or features that you won't address, but should be addressed eventually, create new issues for them.

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@mezarque mezarque left a comment

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Looks good to me! Thanks for fixing these issues!

@keithchev keithchev merged commit 3af6f09 into main Jan 26, 2024
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@keithchev keithchev deleted the kcc/prioritize-copy-pdbs branch January 26, 2024 01:59
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3 participants