crabWURCS

crabWURCS is a pure-Rust glycoinformatics toolkit with first-class Python and command-line interfaces. It converts WURCS 2.0, IUPAC condensed/extended, GLYCAM, SMILES, MOL, and SDF; extracts glycans from PDB/mmCIF; and renders SNFG SVG or PNG images.

Install

Python 3.9 or newer:

pip install crabwurcs

Rust library or CLI:

cargo add crabwurcs@0.3.2
cargo install crabwurcs-cli@0.3.2

Prebuilt Python wheels use the stable CPython ABI and do not require RDKit or a local Rust compiler on supported Linux, macOS, and Windows systems.

Python quick start

from IPython.display import SVG, display
import crabwurcs

glycan = crabwurcs.Glycan.parse("Gal(b1-4)GlcNAc")
print(glycan.to(crabwurcs.Format.WURCS))
print(glycan.to(crabwurcs.Format.SMILES))
display(SVG(glycan.render("svg")))

svg = glycan.render(
    "svg",
    highlight_motifs=["Gal(b1-?)GlcNAc"],
)
open("glycan.svg", "w").write(svg)

for result in crabwurcs.extract_pdb_file("structure.cif"):
    print(result.attachment_site, result.glycan.to("iupac-condensed"))
    print(result.residues)

Convenience functions are available for one-step use:

wurcs = crabwurcs.convert(
    "Gal(b1-4)GlcNAc",
    to_format="wurcs",
    from_format="iupac-condensed",
)
normalized = crabwurcs.normalize_wurcs(wurcs)
png = crabwurcs.render_snfg(wurcs, from_format="wurcs", image_format="png")

Rust quick start

use crabwurcs::{Format, convert, parse_notation, render_svg};

fn main() -> Result<(), Box<dyn std::error::Error>> {
    let iupac = "Gal(b1-4)GlcNAc";
    let wurcs = convert(iupac, Format::IupacCondensed, Format::Wurcs)?;
    let graph = parse_notation(&wurcs, Format::Wurcs)?;
    let svg = render_svg(&graph)?;
    println!("{svg}");
    Ok(())
}

Command line

Both pip install crabwurcs and cargo install crabwurcs-cli install the crabwurcs command:

crabwurcs convert --to wurcs 'Gal(b1-4)GlcNAc'
crabwurcs normalize-wurcs 'WURCS=2.0/...'
crabwurcs wurcs-to-mol --format smiles glycan.wurcs
crabwurcs pdb-to-wurcs --to iupac-condensed structure.cif
crabwurcs render --output glycan.png 'Gal(b1-4)GlcNAc'

Coverage and chemical guarantees

WURCS-producing operations return the local normalized representation. The strict Rust, Python, and CLI normalizers reject syntax that cannot be proven lossless; ordinary serialization retains an unchanged parsed source for those rare constructs instead of dropping information. No network service is used.

• All 87 SNFG 2.0.4 registry entries parse and render.
• All 74 chemically concrete entries are tested through WURCS, IUPAC, SMILES, MOL/SDF, and PDB/mmCIF component recognition.
• The 13 generic/display-only classes preserve uncertainty and return typed errors when a concrete molecule would require invented stereochemistry.
• Compositions, uncertain linkage ensembles, probabilities, and variable repeats do not silently collapse to one molecule.
• PDB/mmCIF extraction retains chain, sequence number, insertion code, and graph-node provenance. Coordinate generation and PDB writing are out of scope for 0.3.2.

See the complete residue table and format limitations for details.

Workspace

crabwurcs-core    WURCS grammar and shared ResidueGraph
crabwurcs-iupac   IUPAC condensed/extended and GLYCAM
crabwurcs-mol     SMILES, MOL, and SDF molecular interop
crabwurcs-pdb     PDB/mmCIF glycan extraction
crabwurcs-snfg    SNFG SVG/PNG rendering
crabwurcs         unified Rust facade
crabwurcs-cli     Rust command-line application
crabwurcs-python  private PyO3 extension for the PyPI package

Documentation and development

• User guide
• Rust API
• Python API
• Contributing
• Release process
• Changelog

crabWURCS is available under the MIT license.