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Vol. 28 No. 6
November-December 2006

The IUPAC International Chemical Identifier:
InChl — A New Standard for Molecular Informatics

by Alan McNaught

The emergence of computerized information-handling systems has had an enormous impact on chemistry and chemists. The ease with which chemical information can be shuttled around the world is phenomenal. Nevertheless,we are only just beginning to exploit the huge potential of the computer for sharing and processing such information. A major stumbling block has been the lack of agreement on standard ways of structuring and encoding molecular information (i.e., chemical structures and properties). Progress in this area has been disappointingly slow. Although work towards a standard format for chemical structure files has been discussed extensively during the past decade, it has been inhibited by various technical and political factors. However, the widespread availability of the Internet and IUPAC’s increasing interest in these problems have now helped create an environment where progress can be made.

.... > full text (pdf-97KB)

www.iupac.org/inchi

followed by

Using InChl
by Jeremy G.Frey

The Southampton group has recently published several papers that make use of the IUPAC International Chemical Identifier (InChI). The InChI came along at a very convenient time for this group’s research and became a key part of its e-Science Project¹on computers to support the undertaking of chemical research²and new methodologies for dissemination of that research; bringing the Semantic Web or Web2.0 to the chemistry laboratory.

.... > full text (same pdf as above; pdf-97KB)

1. www.rcuk.ac.uk/escience
2. www.combechem.org

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