v0.4.0
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-fieldsto 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.