Crate chematic_inchi 

Pure Rust InChI and InChIKey generation and parsing for IUPAC standard molecules.

Generates deterministic InChI strings (formula, connectivity, hydrogen, charge, isotope layers) and parses InChI strings back to Molecule representation (simple molecules). Fully WASM-compatible, FFI-free.

Examples

use chematic_smiles::parse;
use chematic_inchi::{inchi, parse_inchi};

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");

// Parse InChI back to Molecule
let mol2 = parse_inchi(&inchi_str).expect("parse");
assert_eq!(mol2.atom_count(), 6);

Re-exports

pub use parser::parse_inchi;

pub use parser::InchiParseError;

Modules

key

layers

parser

InChI string parser — reconstruct Molecule from InChI representation.

Functions

build_inchi_index

Build a mapping from AtomIdx to InChI 1-indexed atom numbers (excluding H).

inchi

Generate InChI string for a molecule.

inchi_key

Generate InChIKey (27-character alphanumeric identifier) from an InChI string.