v0.3.0
Structure quality metrics (Slice C).
Added
- MolProbity-style Ramachandran classification (favored / allowed / outlier; Gly/Pro regions)
- Steric clash detection (heavy atoms, configurable VdW overlap)
- Missing backbone checks (N, CA, C, O) for canonical and common variant residues
- CLI:
quality <input>— per-residue JSONL (problems only by default;--all-residuesfor full output) - Structure-level quality fields in
featurize:quality_residue_count, Ramachandran counts,clash_pair_count,missing_backbone_residue_count --clash-overlaponfeaturizeandquality(default0.4Å)
See CHANGELOG.md for full details.