diff --git a/README.md b/README.md index 4729aad..d173cc6 100644 --- a/README.md +++ b/README.md @@ -10,6 +10,19 @@ RustSASA is a Rust library for computing the absolute solvent accessible surface - โšก๏ธ 3X Faster than Biopython and ~120% faster than Freesasa - ๐Ÿงช Full test coverage +## Using in Rust ๐Ÿฆ€ + +```rust +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); +``` +Full documentation can be found [here](https://docs.rs/rust-sasa/latest/rust_sasa/) + ## Using in Python ๐Ÿ You can now utilize RustSasa within Python to speed up your scripts! Take a look at [rust-sasa-python](https://github.com/maxall41/rust-sasa-python)! @@ -25,19 +38,6 @@ residue_sasa_values = calculate_sasa_at_residue_level("path_to_pdb_file.pdb") # ``` See full docs [here](https://github.com/maxall41/rust-sasa-python/blob/main/DOCS.md) -## Using in Rust ๐Ÿฆ€ - -```rust -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); -``` -Full documentation can be found [here](https://docs.rs/rust-sasa/latest/rust_sasa/) - ## Benchmarking Benchmarks were performed on an M2 Apple Mac with 8GB of RAM and 8 Cores with the protein AF-A0A2K5XT84-F1 (AlphaFold).