Science::Computational Biology::Structural Modeling

A Rust library for NERF-based sidechain coordinate placement for 29 amino acid types; build.rs bakes all bond geometry as f32 literals, custom libm-free sincosf/rsqrtf, #[repr(C)] stack-only output, zero heap, no-std.

Save and load common biology file formats

DNA, RNA, and amino acid sequence types and functions

A high-performance, pure Rust library and CLI 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.

A zero-cost Rust interface to the Dunbrack 2010 rotamer library with O(1) allocation-free lookups, bilinear interpolation, and compile-time embedded static tables for protein side-chain packing.

A pure Rust library and CLI that automates DREIDING force field parameterization by orchestrating structure repair, topology perception, and charge calculation for both biological and chemical systems.

Molecule data structures for computational chemistry and drug discovery

Install, run, and inspect computational biology and chemistry tools, e.g. AlphaFold, Boltz, RFdiffusion3, and ProteinMPNN

DNA and RNA sequence types and functions