proteinogenic

Chemical structure generation for protein sequences as SMILES string.

🔌 Usage

This crate builds on top of purr, a crate providing primitives for reading and writing SMILES.

Use the AminoAcid enum to encode the sequence residues, and build a SMILES string with proteinogenic::smiles:

extern crate proteinogenic;

let sequence = "KGILGKLGVVQAGVDFVSGVWAGIKQSAKDHPNA";
let residues = sequence.chars()
  .map(|c| proteinogenic::AminoAcid::from_code1(c).unwrap());

let s = proteinogenic::smiles(residues);

This SMILES string can then be given in conjunction with cheminformatics toolkits, for instance using OpenBabel to generate a PNG figure:

Note that proteinogenic is not limited to building a SMILES string; it can actually use any purr::walk::Follower implementor to generate an in-memory representation of a protein formula. If your code is already compatible with purr, then you'll be able to use protein sequences quite easily.

extern crate proteinogenic;
extern crate purr;

let sequence = "KGILGKLGVVQAGVDFVSGVWAGIKQSAKDHPNA";
let residues = sequence.chars()
  .map(|c| proteinogenic::AminoAcid::from_code1(c).unwrap());

let mut builder = purr::graph::Builder::new();
proteinogenic::visit(residues, &mut builder);

builder.build()
  .expect("failed to create a graph representation");

The API is not yet stable, and may change to follow changes introduced by purr or to improve the interface ergonomics.

💭 Feedback

⚠️ Issue Tracker

Found a bug ? Have an enhancement request ? Head over to the GitHub issue tracker if you need to report or ask something. If you are filing in on a bug, please include as much information as you can about the issue, and try to recreate the same bug in a simple, easily reproducible situation.

📋 Changelog

This project adheres to Semantic Versioning and provides a changelog in the Keep a Changelog format.

🔍 See Also

If you're a bioinformatician and a Rustacean, you may be interested in these other libraries:

• uniprot.rs: Rust data structures for the UniProtKB databases.
• obofoundry.rs: Rust data structures for the OBO Foundry.
• fastobo: Rust parser and abstract syntax tree for Open Biomedical Ontologies.
• pubchem.rs: Rust data structures and API client for the PubChem API.

📜 License

This library is provided under the open-source MIT license.

This project was developed by Martin Larralde during his PhD project at the European Molecular Biology Laboratory in the Zeller team.