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v0.4.0

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@Danialgharaie Danialgharaie released this 11 Jun 18:31
· 7 commits to main since this release

Multi-structure comparison (Slice D).

Added

  • Pairwise RMSD matrix with sequence-aligned CA atoms by default
  • Feature deltas vs reference (all numeric featurize fields; --delta-fields to narrow)
  • CLI: compare <input> with JSON/CSV output to stdout or --out
  • Reference modes: --reference, --auto-reference, --reference-by min|max:field, or first input
  • Shared ligand/interface/quality flags from featurize
  • Golden fixtures for compare regression tests

See CHANGELOG.md for full details.