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Vol. 35 No. 1
January-February 2013


IUPAC Wire | News and information on IUPAC, its fellows, and members organizations
See also www.iupac.org/indexes/News

InChI Call for Supporters

The team of developers and supporters of InChI is seeking to broaden community participation in the support, maintenance, and ongoing development of InChI.

The IUPAC International Chemical Identifier, InChI, is the only internationally recognized standard for representing a defined chemical structure in computer readable form. InChI is regarded as one of the most significant and widely used IUPAC products of the 21st century. Initiated in 2000 under the leadership of former IUPAC Secretary General Ted Becker, the InChI project developed a computer algorithm that produces a unique and freely available Open Source, non-proprietary identifier for chemical substances that can be used in electronic data sources, thus enabling easier linking of diverse data and information compilations. In only some six years since its initial release, InChI has achieved considerable traction; there are now more InChIs in chemical databases than any other notation or identifier: the U.S. National Cancer Institute database has over 120 million, PubChem 36+ million, ChemSpider 27+ million, and Reaxys 20+ million. As of last year, you can even enter an InChI as a SciFinder search term.

While IUPAC provides the chemical expertise for the project, the InChI Trust—a not-for-profit charity—develops and supports the nonproprietary InChI standard and promotes its uses to the scientific community. The Trust’s goal is to enable the interlinking and combining of chemical, biological, and related information, using InChI’s unique machine-readable chemical structure representations to facilitate and expedite new scientific discoveries.

Readers may be familiar with two other electronic chemical structure representations, SMILES and the CAS Number. Both are proprietary and costly to obtain, maintain, and update; this severely limits their wide use in chemical information resources. In the case of SMILES, there are a considerable number of versions; indeed, a scientist at Eli Lilly has found 172 different SMILES representations for caffeine, making an internet web search difficult to say the least. InChIs save time and money and their use facilitates rapid location of information on a particular chemical. InChIs can be input into Google, Blekko, and other search engines enabling easy and free searching and lookup of information. The InChI standard is being supported and adopted by virtually every major publisher of chemistry journals and books.

The InChI Trust currently has 15 major chemistry publishers and software developers as paid-up members and associates, and an additional 40 supporters, including universities, nonprofit organizations, and start-ups/small companies from around the world.

Members and associates of the Trust are in a position to shape and direct its ongoing development and maintenance of the InChI algorithm. Members have the following benefits:

  • attendance at the Annual General Meeting to discuss the direction and management of the InChI Trust
  • regular bulletins on the progress of the InChI and InChIKey
  • a complimentary copy of the InChI Certification Suite
  • advice on implementation of the InChI code
  • inclusion in the Register of InChI-accredited implementers

If you are interested in joining the Trust and supporting InChI development, please contact Steve Heller <steve@hellers.com>, chair of the IUPAC Division VIII InChI Subcommittee, and InChI Trust project director, to discuss how you might contribute.

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