Crate bigsmiles 

bigsmiles

A BigSMILES parser for polymer and macromolecule notation.

BigSMILES extends SMILES with stochastic objects {...} to represent repeat units in polymers.

Quick Start

use bigsmiles::parse;

let polymer = parse("{[]CC(c1ccccc1)[]}").unwrap(); // polystyrene
let pe = parse("CC{[$]CC[$]}CC").unwrap();          // dimethyl polyethylene
println!("{}", pe);

References

• BigSMILES Paper
• BigSMILES Documentation

Re-exports

pub use parser::parse;

pub use opensmiles;

pub use ast::*;

pub use error::*;

Modules

ast

AST types for the BigSMILES line notation.

error

parser