Crate proteinogenic

Expand description

`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. For example with divergicin 750:

extern crate proteinogenic;

let residues = "KGILGKLGVVQAGVDFVSGVWAGIKQSAKDHPNA"
  .chars()
  .map(proteinogenic::AminoAcid::from_char)
  .map(Result::unwrap);
let s = proteinogenic::smiles(residues)
  .expect("failed to generate SMILES string");

Additional modifications can be carried out by using a Peptide struct to configure the rendering of the peptide. So far, disulfide bonds as well as lanthionine bridges are supported, as well as head-to-tail cyclization. For instance. we can generate the SMILES string of a cyclotide such as kalata B1:

extern crate proteinogenic;

let residues = "GLPVCGETCVGGTCNTPGCTCSWPVCTRN"
  .chars()
  .map(proteinogenic::AminoAcid::from_char)
  .map(Result::unwrap);

let mut p = proteinogenic::Protein::new(residues);
p.cyclization(proteinogenic::Cyclization::HeadToTail);
p.cross_link(proteinogenic::CrossLink::Cystine(5, 19)).unwrap();
p.cross_link(proteinogenic::CrossLink::Cystine(9, 21)).unwrap();
p.cross_link(proteinogenic::CrossLink::Cystine(14, 26)).unwrap();

let s = p.smiles()
  .expect("failed to generate SMILES string");

This SMILES string can be used in conjunction with other cheminformatics toolkits, for instance OpenBabel which can generate a PNG figure:

Skeletal formula of divergicin 750

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(proteinogenic::AminoAcid::from_char)
  .map(Result::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.

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⚠️ 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.