Abstract

This FAIRsharing record describes: Originally developed by the International Union of Pure and Applied Chemistry (IUPAC), the IUPAC International Chemical Identifier (InChI) is a machine-readable string generated from a chemical structure. InChIs are unique to the compound they describe and can encode absolute stereochemistry making chemicals and chemistry machine-readable and discoverable. A simple analogy is that InChI is the bar-code for chemistry and chemical structures. A hashed fixed-length version of the InChI, the InChIKey, is also widely used. The InChI format and algorithm are non-proprietary and the software is open source, with ongoing development done by the community. A number of IUPAC working groups are working on extensions and new applications of the standard.

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Chemical nomenclatureIdentifierComputer scienceCheminformaticsInformation retrievalData scienceData miningChemistryProgramming languageComputational chemistryOrganic chemistry

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Publication Info

Year
2015
Type
article
Volume
7
Issue
1
Citations
816
Access
Closed

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Stephen R. Heller, Alan D. Mcnaught, И. В. Плетнев et al. (2015). InChI, the IUPAC International Chemical Identifier. Journal of Cheminformatics , 7 (1) . https://doi.org/10.1186/s13321-015-0068-4

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DOI
10.1186/s13321-015-0068-4