Crate chematic_inchi 

InChI and InChIKey generation and parsing.

Default (pure Rust, WASM-compatible)

inchi and inchi_key are a pure-Rust, FFI-free approximation. They are not bit-exact with the IUPAC reference implementation. Use them when WASM compatibility or zero C dependencies are required.

Standard InChI (native-inchi feature)

Enable the native-inchi Cargo feature to build with the vendored IUPAC InChI C library (v1.07.5, MIT license). This provides [standard_inchi] and [standard_inchi_key] which produce output bit-exact with the IUPAC reference. Requires a C compiler; not available for WASM targets.

[dependencies]
chematic-inchi = { version = "0.4", features = ["native-inchi"] }

Examples

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

let mol = parse("c1ccccc1").expect("benzene");
let inchi_str = inchi(&mol);

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

Re-exports

pub use parser::InchiParseError;

pub use parser::parse_inchi;

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 an InChI-like string for a molecule using the pure-Rust implementation.

inchi_key

Generate an InChIKey from an InChI string using the pure-Rust implementation.

reaction_inchi

Simplified Reaction InChI (not IUPAC-standard, WASM-compatible).

reaction_inchi_key

Compute an RInChIKey from a reaction_inchi() string.