chematic-inchi

Pure Rust InChI and InChIKey generation for IUPAC standard organic molecules. WASM-compatible, zero C/C++ dependencies.

Features

• InChI string generation: formula, connectivity, hydrogen, stereo (R/S, E/Z), charge, and isotope layers
• InChIKey generation: 27-character deterministic identifier
• Ring closure bonds: correctly appends back-edge bonds to connectivity layer
• Stereo chemistry: tetrahedral (R/S) and double-bond (E/Z) stereo layers via CIP rules
• WASM-compatible: no FFI, compiles to WebAssembly

Quick Start

use chematic_inchi::inchi;
use chematic_smiles::parse;

let mol = parse("c1ccccc1").expect("benzene");
let inchi_str = inchi(&mol);
assert_eq!(inchi_str, "InChI=1S/C6H6/c1-2-3-4-5-6-1/h1-6H");

// Generate InChIKey
let key = chematic_inchi::inchi_key(&inchi_str);
assert_eq!(key.len(), 27);

Dependencies

• chematic-core — molecular graph types
• chematic-smiles — SMILES parser
• chematic-chem — CIP rules for stereo assignment
• sha2 — SHA256 for InChIKey hash

Layers Generated

References

• IUPAC InChI standard: https://iupac.org/what-we-do/inchi/
• InChI layer structure: https://www.inchi-trust.org/

See Also

• chematic — main umbrella crate
• chematic-smiles — SMILES I/O
• chematic-depict — SVG 2D structure drawing