icodein / chemcore

A cheminformatics toolkit for Rust.

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 = "0.4"

Examples

Parse cyclopropane SMILES, traverse in depth-first order, and query its Molecule and Graph traits:

use gamma::graph::{ Graph };
use gamma::traversal::{ DepthFirst, Step };
use chemcore::daylight::{ read_smiles, SmilesInputError };
use chemcore::molecule::{ Atom, Element, Molecule, Error };

fn main() -> Result<(), SmilesInputError> {
    let molecule = read_smiles(&"C1CC1", None)?;
    let traversal = DepthFirst::new(&molecule, 0).expect("traversal error");

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

    // Graph trait
    assert_eq!(molecule.degree(0), Ok(2));
    assert_eq!(molecule.size(), 3);
    assert_eq!(molecule.order(), 3);

    // Molecule trait
    assert_eq!(molecule.atom(0), Ok(&Atom {
        isotope: None,
        element: Some(Element::C),
        hydrogens: 2,
        electrons: 0,
        parity: None,
    }));
    assert_eq!(molecule.charge(0), Ok(0.));
    assert_eq!(molecule.bond_order(0, 1), Ok(1.));

    Ok(())
}

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.