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caltechmsc / dreid-pack

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A high-performance, pure Rust library for full-atom protein side-chain packing using the DREIDING force field, Goldstein+Split DEE, and tree-decomposition DP—with native protein–ligand and protein–nucleic acid interface support.

rust cli bioinformatics chemistry cheminformatics biology structural-biology high-performance physics protein-structure molecule molecular-dynamics protein biochemistry nerf sidechain nucleic-acids dreiding tree-decomposition rotamer-library
  • Updated Apr 5, 2026
  • Rust

TKanX / rotamer

Star 0

A Rust library for NERF-based sidechain coordinate placement. Backbone (N, Cα, C) + χ/polar-H angles → all sidechain atoms (heavy+H) as a named #[repr(C)] stack struct for 29 amino acid types w/ protonation variants. Bond geometry baked as f32 literals by build.rs; custom libm-free sincosf (<5×10⁻⁷) and rsqrtf (Quake III). Zero heap, #![no_std].

rust bioinformatics chemistry biology structural-biology protein-structure protein no-std nerf sidechain zero-allocation
  • Updated Mar 24, 2026
  • Rust

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