A cheminformatics toolkit for Rust.
ChemCore provides primitives for working with Molecules. For details, see: ChemCore: A Cheminformatics Toolkit for Rust.
Add this to your Cargo.toml:
[dependencies] chemcore = "0.4"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(()) }ChemCore is not yet stable. Patch versions never introduce breaking changes, but minor/major revisions probably will.
ChemCore is distributed under the terms of the MIT License. See LICENSE-MIT and COPYRIGHT for details.