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Handle malformed HETATM records during packing - #4

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Axfff wants to merge 1 commit into
2003100127:mainfrom
unibio-hkust-gz-sunnylab:fix-pack-malformed-hetatm
Open

Handle malformed HETATM records during packing#4
Axfff wants to merge 1 commit into
2003100127:mainfrom
unibio-hkust-gz-sunnylab:fix-pack-malformed-hetatm

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@Axfff

@Axfff Axfff commented Jun 13, 2026

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Summary

  • strip HETATM records from temporary complex PDB copies before Biopython chain splitting
  • continue packing only chains whose split PDB files were created
  • write sanitize/split manifests for skipped-chain QC
  • add a regression test for malformed ligand HETATM records that previously broke packing

Validation

  • python3 -m pytest tests/test_pack.py -q

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