Purr

Primitives for reading the SMILES language in Rust. For details, see: Let's Build a SMILES Parser in Rust.

Usage

Add this to your Cargo.toml:

toml [dependencies] purr = "0.3"

Examples

Parse ethanol:

```rust use purr::read::read; use purr::valence::implicit_hydrogens; use purr::mol::{ Mol, Atom, Bond, Element };

fn main() { let mol = read(&"OC[CH3]").unwrap();

assert_eq!(mol, Mol {
    atoms: vec![
        Atom { element: Element::O, ..Default::default() },
        Atom { ..Default::default() },
        Atom { hcount: Some(3), ..Default::default() }
    ],
    bonds: vec![
        vec![ Bond { tid: 1, style: None } ],
        vec![ Bond { tid: 0, style: None }, Bond { tid: 2, style: None } ],
        vec![ Bond { tid: 1, style: None } ]
    ]
});
assert_eq!(implicit_hydrogens(&0, &mol), Ok(Some(1)));
assert_eq!(implicit_hydrogens(&1, &mol), Ok(Some(2)));
assert_eq!(implicit_hydrogens(&2, &mol), Ok(None));

} ```

Versions

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

License

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