Chelate

Chelate is a simple parser for a bunch of molecular file formats.

✅ = implemented 🏗️ = planned ❌ = not available

Example

Simple Example returning (Vec<Atom>, Vec<Bond>)

use chelate;

let (atoms, bonds) = chelate::from_file("data/147288.cif").unwrap();

assert_eq!(atoms.len(), 206);
assert_eq!(bonds.len(), 230);

Example using petgraph returning Graph<Atom, Edge, Undirected>

Formats that do not have bond information like xyz are able to generate Bond objects when petgraph feature is active (default).

use chelate;
//its a Molecule (type alias for Graph<Atom, Edge, Undirected>)
let mol = chelate::molecule_from_file("data/oriluy.pdb").unwrap(); 

assert_eq!(mol.node_count(), 130);
assert_eq!(mol.edge_count(), 151);

Installation

Run the following Cargo command in your project directory:

cargo add chelate

Or add the following line to your Cargo.toml:

chelate = "0.2.0"