Crate opensmiles 

opensmiles

A SMILES parser following the OpenSMILES specification.

Quick Start

use opensmiles::parse;

let molecule = parse("CCO").unwrap(); // ethanol
println!("{}", molecule); // OCC

Parallel Parsing

Enable the parallel feature for multi-threaded batch parsing:

use opensmiles::parse_batch;

let smiles = vec!["CCO", "c1ccccc1", "CC(=O)O"];
let results = parse_batch(&smiles);
assert_eq!(results.len(), 3);

Grammar

This parser implements an LL(1) grammar based on the formal grammar described at https://depth-first.com/articles/2020/12/21/smiles-formal-grammar-revisited/

Re-exports

pub use ast::*;

pub use parser::*;

Modules

ast

parser

Enums

AtomError

Errors that can occur when creating or manipulating an atom.

BondError

Errors that can occur when creating or manipulating an atom.

MoleculeError

Errors that can occur when building a molecule.

NodeError

Errors that can occur when creating or manipulating a node.

ParserError

Errors that can occur when parsing a SMILES string.

Type Aliases

NodeIndex

Index type for atoms/nodes in a molecule graph.