Getting started

Python

from pathlib import Path
import crabwurcs

glycan = crabwurcs.Glycan.parse(
    "Neu5Ac(a2-3)Gal(b1-4)GlcNAc",
    crabwurcs.Format.IUPAC_CONDENSED,
)

Path("glycan.svg").write_text(glycan.render("svg"))
Path("glycan.mol").write_text(glycan.to("mol"))

Glycan is immutable and can be serialized repeatedly. convert() and render_snfg() are shorter alternatives when an intermediate object is not needed.

Rust

[dependencies]
crabwurcs = "0.3.1"

let graph = crabwurcs::parse_notation(
    "Gal(b1-4)GlcNAc",
    crabwurcs::Format::IupacCondensed,
)?;
let smiles = crabwurcs::write_notation(&graph, crabwurcs::Format::Smiles)?;

Files versus text

Notation and molecule methods accept text. PDB/mmCIF offers separate extract_pdb(text) and extract_pdb_file(path) functions so a notation can never be mistaken for a path.