The InChI Trust (InChI Trust), a not-for-profit organisation to expand and develop the InChI open source chemical structure representation algorithm, and the International Union of Pure and Applied Chemistry (IUPAC) have announced the release of a new version of the IUPAC International Chemical Identifier (InChI) software. Version 1.03 of the open source software is now available.
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 non-standard, customised strings. The standard InChI/InChIKey should be used as a public identifier to allow linking and interoperability. Options to generate the non-standard InChI within the same package make it easier for organisations to use these additional options within their internal systems, conforming to their business rules. Developers and users can download the new software from http://www.inchi-trust.org/?q=node/14 or 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 also explains some structure perception and stereo interpretation option issues.
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, non-proprietary, international standard to represent chemical structures. The software is open source, with ongoing development done by the community.
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