Install inchi with Homebrew

Project links

• Homepage
• Repository

Commands and aliases

• inchi-1
• inchi_main

Project history

IUPAC's Chemistry International announced version 1.0 of InChI in April 2005, with software, documentation, source code, and licensing available from IUPAC. The release framed InChI as a unique molecular label derived from layered chemical information such as connectivity, tautomerism, isotopes, stereochemistry, and charge.

The InChI Trust's history records the Standard InChI and InChIKey release in January 2009 and the formation of the InChI Trust in July 2009. Later releases expanded the software around certification, Reaction InChI, polymer and pseudo-atom support, and new extension work.

In 2024 the core code and development framework moved to GitHub. IUPAC and the InChI Trust described the 1.07 line as a milestone for sustainable open development, wider contribution, MIT licensing, and future extensions for inorganic, organometallic, mixtures, and reactions work.

Adoption history

The InChI Trust describes InChI as a standard identifier for chemical databases and says it is used by most large chemical databases and software applications handling many millions of chemical structures. Its adoption is tied to the need for stable, machine-readable identifiers that can link chemistry data across databases and the web.

Package-manager adoption is broad for a scientific command-line tool: the batch metadata lists Homebrew, Debian, Fedora, MacPorts, Nix, Arch, Ubuntu, and openSUSE packages. That breadth reflects InChI's role as infrastructure underneath cheminformatics applications rather than a standalone end-user app.

How it is used

The CLI tools generate InChI strings and InChIKeys from chemical structure input. They are used in database normalization, deduplication, search indexing, data exchange, laboratory inventory workflows, and package tests for chemistry software that embeds or shells out to the reference implementation.

InChIKey's shorter hashed representation is used where full InChI strings are awkward for search engines and database indexes, while the full InChI retains the layered chemical identity information.

Why package nerds care

For package maintainers, InChI is a rare case where a formal scientific identifier standard ships as a small command-line package. It matters because reproducible chemistry data depends on everyone using the same reference algorithm, versioned source, and testable binaries.

The move to GitHub made the package easier to audit and integrate into ordinary open-source workflows, while preserving the standards governance role of IUPAC and the InChI Trust.

Timeline

• 2005: InChI 1.0 released by IUPAC.
• 2009: Standard InChI and InChIKey released; InChI Trust formed.
• 2011: InChI 1.04 and the InChI Certification Suite released.
• 2017: InChI 1.05 and Reaction InChI 1.0 released.
• 2020: InChI 1.06 released with pseudo-atom and polymer-oriented improvements.
• 2024: InChI 1.07 development moved to GitHub with MIT licensing.

Related projects

• RInChI extends the identifier idea to chemical reactions.
• SMILES, PubChem, ChemSpider, ChEMBL, chemistry toolkits, and database indexing systems are adjacent technologies and adoption surfaces.

Sources

• https://api.github.com/repos/IUPAC-InChI/InChI/releases
• https://github.com/IUPAC-InChI/InChI
• https://publications.iupac.org/ci/2005/2704/july05.pdf
• https://www.inchi-trust.org/about-the-inchi-standard/
• https://www.inchi-trust.org/inchi-news-and-articles/
• https://www.inchi-trust.org/iupac-inchi-moves-to-github-to-support-sustainable-chemical-standards-development/
• https://www.inchi-trust.org/technical-faq/
• input.json source_facts.package-manager