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v0.2.7

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@github-actions github-actions released this 12 Apr 14:07
· 68 commits to main since this release
v0.2.7
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Added

  • CCD classifier (--classifier=ccd): New classifier that derives ProtOr-compatible radii from CCD (Chemical Component Dictionary) bond topology, enabling accurate radius assignment for any chemical component — not just standard amino acids (#326, #327)
  • External CCD dictionary (--ccd=<path>): Load external CCD dictionary for non-standard residues. Supports both CIF text (.cif, .cif.gz) and binary ZSDC format (#328)
  • compile-dict subcommand: Convert CCD dictionary from CIF text to compact binary ZSDC format for faster loading (zsasa compile-dict components.cif.gz -o components.zsdc) (#328)
  • Python: ClassifierType.CCD added to Python bindings (#330)

Changed

  • CCD classifier auto-includes HETATM: When using --classifier=ccd, HETATM records are included automatically without needing --include-hetatm (#329)
  • Python: Split monolithic core.py into focused modules (_ffi.py, sasa.py, classifier.py, rsa.py, batch.py). Public API unchanged (#332)
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