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Vol. 32 No. 5
September-October 2010

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

InChI 1.03 Released

The InChI Trust and IUPAC are pleased to announce the release of a new version of the IUPAC International Chemical Identifier (InChI) software. Version 1.03 of the open source software was made available on 28 June 2010.

The InChI algorithm turns chemical structures into machine-readable strings of information. Among other enhancements, version 1.03 integrates the generation of the standard InChI string and nonstandard, customized strings. The standard InChI/InChIKey should be used as a public identifier to allow linking and interoperability. Options to generate the nonstandard InChI within the same package make it easier for organizations to use these additional options within their internal systems allowing them to conform to their business rules.

Developers and users can download the new software from <www.iupac.org/inchi/download>.

Version 1.03 also fixes a number of minor bugs, with respect to stereochemistry. It clarifies how undefined/unknown stereochemistry is handled, and clarifies some structure perception and stereo interpretation option issues.

“For the first time, users can generate both the standard and nonstandard versions of InChI from the same software.” says Jason Wilde, chair of the InChI Trust. “This release also marks the first of many public outputs from the newly formed InChI Trust.”

IUPAC and the InChI Trust recommend the use of the standard InChI, an interoperable standard, as it enables linking between journals, databases, and other sources of chemical information. This interlinking is one of the major advantages of the InChI standard.

Originally developed by IUPAC, InChIs are unique to the compound they describe and can encode absolute stereochemistry. The InChI was developed as a new, nonproprietary, international standard to represent chemical structures. The software is open source, with ongoing development done by the community.

Formed in 2009, The InChI Trust is a not-for-profit organization, established to expand and develop the InChI chemical structure representation algorithm. InChI Trust Members and Associates help support, shape, and direct the Trust’s ongoing development: ACD/Labs, ChemAxon, Elsevier, FIZ CHEMIE, Informa/Taylor & Francis, IUPAC, Microsoft, Nature Publishing Group, OpenEye, The Royal Society of Chemistry, Symyx Technologies, Thomson Reuters, and Wiley.

For further information, contact Project Director Stephen Heller <Steve@InChI-Trust.org>.

www.inchi-trust.org


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