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Update README.md
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maxall41 authored May 3, 2024
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Expand Up @@ -10,6 +10,19 @@ RustSASA is a Rust library for computing the absolute solvent accessible surface
- ⚡️ 3X Faster than Biopython and ~120% faster than Freesasa
- 🧪 Full test coverage

## Using in Rust 🦀

```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 🐍

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)!
Expand All @@ -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 🦀

```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).

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