PDBRust: A High-Performance Rust Library for PDB/mmCIF Parsing and Analysis

PDBRust is a fast Rust library for parsing and analyzing Protein Data Bank (PDB) and mmCIF protein structure files. It provides comprehensive support for molecular structure data with robust error handling, structural analysis, quality assessment, and RCSB PDB integration. Key features: Dual format support: PDB and mmCIF with automatic format detection 40-260x faster than equivalent Python implementations Validated against the entire PDB archive (230,655 structures, 100% success rate) Python bindings available via PyPI Feature-gated modules for minimal compile times What's New in v0.5.0 Added Distance matrix and contact map calculations (geometry feature) distance_matrix() for all-atom pairwise distance calculations distance_matrix_ca() for CA-only distance matrix contact_map(threshold) for all-atom contact detection contact_map_ca(threshold) for CA contact maps Returns efficient numpy arrays in Python bindings RMSD calculation and structure superposition (geometry feature) rmsd_to() for RMSD calculation between structures align_to() for structure superposition using Kabsch algorithm per_residue_rmsd_to() for per-residue RMSD analysis AlignmentResult with RMSD, rotation matrix, and translation vector PerResidueRmsd for flexibility analysis Python bindings for geometry features Full numpy integration for distance matrices and contact maps Structure alignment returns (aligned_structure, AlignmentResult) tuple Changed Platform-specific Python builds Linux wheels built with core features (without RCSB) to avoid OpenSSL cross-compilation issues macOS and Windows wheels built with full features (including RCSB) All other features (parsing, filtering, descriptors, geometry, numpy) work on all platforms Fixed Linux wheel builds now work reliably without OpenSSL dependency issues Installation Python: pip install pdbrust Rust: [dependencies] pdbrust = "0.5" Full Changelog See CHANGELOG.md