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Vol. 27 No. 4
July-August 2005

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

InChI 1.0 Release

Version 1.0 of IUPAC’s International Chemical Identifier (InChI) was released in April 2005. Software, documentation, source code, and licensing conditions are available from the IUPAC Web site at <www.iupac.org/inchi>.

Ultimately, the “identifier” is an unique molecular label. The InChI software generates a different identifier for every different compound, but always gives the same identifier for a particular compound regardless of how the structure is input. InChI is based on an approach that expresses a chemical structure in terms of layers of information (connectivity, tautomeric, isotopic, stereochemical, and electronic). In the final representation, the unique connectivity layer is essential, and the algorithm converts input structural information into the identifier.

For InChI to fulfill its potential, software developers will need to incorporate it into their products. It has already been included as an integral component of Chemical Markup Language <www.xml-cml.org>, and InChI files can be generated easily by using a freely available structure-drawing program. Further developments will ensure that anyone can easily obtain an InChI file at the desktop, or convert an InChI file back into a displayed structure.

Possible applications include ordering chemicals from suppliers, finding compounds in the chemical/patent/general literature via text-based search engines such as Google, communicating between databases, maintaining a laboratory chemical inventory, or passing the “identity” of a substance to a colleague for use in any of the above.

A follow up project, which will promote the use of the Identifier throughout the chemical information community, is being headed by Alan McNaught.

www.iupac.org/news/archives/2005/inchi.html


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