Skip to content

v0.3.0

Choose a tag to compare

@Danialgharaie Danialgharaie released this 11 Jun 16:12
· 18 commits to main since this release

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-residues for full output)
  • Structure-level quality fields in featurize: quality_residue_count, Ramachandran counts, clash_pair_count, missing_backbone_residue_count
  • --clash-overlap on featurize and quality (default 0.4 Å)

See CHANGELOG.md for full details.