inchi

Safe, idiomatic Rust bindings to the IUPAC InChI reference library, for generating and parsing InChI and InChIKey chemical identifiers. The C library is vendored and statically linked via inchi-sys — no system install, no network at build time. No unsafe is exposed; native allocations are freed automatically.

Install

[dependencies]
inchi = "0.1.4"

Example

From a Molfile/SDF record (pass () for default options):

use inchi::{from_molfile, inchikey};

let out = from_molfile(molfile, ())?;
let inchi = out.inchi();        // "InChI=1S/H2O/h1H2"
let key = inchikey(inchi)?;     // "XLYOFNOQVPJJNP-UHFFFAOYSA-N"

Or build a structure programmatically:

use inchi::{Molecule, Atom, BondOrder};

let mut mol = Molecule::new();
let c = mol.add_atom(Atom::new("C"));
let o = mol.add_atom(Atom::new("O"));
mol.add_bond(c, o, BondOrder::Double)?;
let inchi = mol.to_inchi(())?.into_inchi();

Customize generation by passing Options instead of ():

use inchi::{from_molfile, Options, StereoMode};

let out = from_molfile(molfile, Options::new().fixed_h(true).stereo(StereoMode::Relative))?;

API

Generation is configured with Options (stereo, fixed-H, metals, tautomers, timeout, polymers, …). Polymers (CTFile SRU Sgroups) are supported via Options::polymers and Molecule::add_polymer_unit.

Full reference, semantics, and runnable examples: https://docs.rs/inchi.

Features

Notes

• The InChI C library keeps static state and is not re-entrant; all calls are serialized behind a global lock. The public types are Send + Sync.
• MSRV: Rust 1.77. Raising it is a semver-breaking change.

License

MIT. Bundles the IUPAC InChI software (MIT); see inchi-sys.