ChemCore

A cheminformatics toolkit for Rust.

ChemCore provides primitives for working with Molecules. For details, see:ChemCore: A Cheminformatics Toolkit for Rust.

Usage

Add this to your Cargo.toml:

[dependencies]
chemcore = "0.1"

Examples

Parse cyclopropane SMILES and traverse in depth-first order:

use gamma::traversal::depth_first;
use chemcore::daylight;

fn main() {
    let molecule = daylight::Molecule::build(&"C1CC1").unwrap();
    let traversal = depth_first(&molecule, &0).unwrap();

    assert_eq!(traversal.collect::<Vec<_>>(), vec![
        (&0, &2, false),
        (&2, &1, false),
        (&1, &0, true)
    ]);
}

Versions

ChemCore is not yet stable. Patch versions never introduce breaking changes, but minor/major revisions probably will.

License

ChemCore is distributed under the terms of the MIT License. See LICENSE-MIT and COPYRIGHT for details.