Crate 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. Example:

use pdbtbx::StrictnessLevel;
use rust_sasa::options::{SASAOptions, ResidueLevel};

let (mut pdb, _errors) = pdbtbx::open("./example.cif").unwrap();
let result = SASAOptions::<ResidueLevel>::new().process(&pdb);

Re-exports

pub use options::AtomLevel;

pub use options::ChainLevel;

pub use options::ProteinLevel;

pub use options::ResidueLevel;

pub use options::SASAProcessor;

Modules

options

Structs

Atom

This struct represents an individual Atom

ChainResult

ProteinResult

ResidueResult

Enums

SASALevel

Can be used to specify output resolution of SASA computation for convenience.

SASAResult

Functions

calculate_sasa_internal

Takes the probe radius and number of points to use along with a list of Atoms as inputs and returns a Vec with SASA values for each atom. For most users it is recommend that you use calculate_sasa instead. This method can be used directly if you do not want to use pdbtbx to load PDB/mmCIF files or want to load them from a different source. Probe Radius Default: 1.4 Point Count Default: 100

sasa_result_to_json

sasa_result_to_protein_object

sasa_result_to_xml