8 unstable releases (3 breaking)
0.4.1 | Feb 4, 2021 |
---|---|
0.4.0 | Jan 25, 2021 |
0.3.1 | Oct 18, 2020 |
0.2.1 | Aug 21, 2020 |
0.1.1 | Jun 12, 2020 |
#3 in #cheminformatics
93KB
3K
SLoC
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.
Dependencies
~260KB