Skip to content

Commit

Permalink
Merge branch 'main' of https://github.com/maxall41/RustSASA
Browse files Browse the repository at this point in the history
  • Loading branch information
maxall41 committed Feb 12, 2024
2 parents e4846db + 1c9d3b4 commit e333968
Showing 1 changed file with 6 additions and 1 deletion.
7 changes: 6 additions & 1 deletion README.md
Original file line number Diff line number Diff line change
@@ -1,11 +1,16 @@
# RustSASA
![GitHub Actions Workflow Status](https://img.shields.io/github/actions/workflow/status/maxall41/RustSASA/rust.yml)
![Crates.io Downloads (recent)](https://img.shields.io/crates/dr/rust-sasa)
![Crates.io License](https://img.shields.io/crates/l/rust-sasa)

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].
## 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

RustSasa: ~50ms

## 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.

0 comments on commit e333968

Please sign in to comment.