RustSASA

RustSASA is a Rust library for computing the absolute solvent accessible surface area (ASA/SASA) of each atom in a given protein structure using the Shrake-Rupley algorithm[1].

Features:

• 🦀 Written in Pure Rust
• ⚡️ 3X Faster than Biopython and ~120% faster than Freesasa
• 🧪 Full test coverage

RustSASA Implementation vs Biopython Implementation

Benchmarks were performed on an M2 Apple Mac with 8GB of RAM and 8 Cores with the protein AF-A0A2K5XT84-F1 (AlphaFold).

• Biopython: ~150ms

• Freesasa: ~90ms

• RustSASA: ~40ms

Example Usage with pdbtbx:

use pdbtbx::StrictnessLevel;
use rust_sasa::{Atom, calculate_sasa, calculate_sasa_internal, SASALevel};
let (mut pdb, _errors) = pdbtbx::open(
             "./example.cif",
             StrictnessLevel::Medium
).unwrap();
let result = calculate_sasa(&pdb,None,None,SASALevel::Residue);

Documentation:

See https://docs.rs/rust-sasa/latest/rust_sasa/

Citations:

1: Shrake A, Rupley JA. Environment and exposure to solvent of protein atoms. Lysozyme and insulin. J Mol Biol. 1973 Sep 15;79(2):351-71. doi: 10.1016/0022-2836(73)90011-9. PMID: 4760134.