28 June 2010
The InChI Trust (InChI Trust) and the International Union of Pure and Applied Chemistry (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 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, customized 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 here or here.
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.
“We are delighted to release InChI version 1.03 to the chemical community. This unification of the previous versions of the InChI algorithm means, for the first time, users can generate both the standard and non-standard versions of InChI from the same software.” says Dr Jason Wilde, Chairman 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, non-proprietary, 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, please contact: Project Director, Dr. Stephen Heller at [email protected]
About The InChI Trust
The InChI Trust is a not-for-profit organization to expand and develop the InChI chemical structure representation algorithm. The InChI project was initially undertaken by the International Union of Pure and Applied Chemistry (IUPAC) with the cooperation of National Institute for Standards and Technology (NIST). The IUPAC International Chemical Identifier (InChI) is an alphanumeric character string generated by an algorithm. The InChI was developed as a new, non-proprietary, international standard to represent chemical structures. In 2009, a standard version of InChI and the InChIKey were released and the InChI Trust was established to support the continued development of InChI, and maintenance of the InChI algorithm.