31 No. 1
Use of InChI and InChIKey in the XML Gold Book
The IUPAC Compendium of Chemical Terminology (aka Gold Book) is a valuable resource to all chemists. It contains definitions of many chemistry-related terms and, thus, drawings of many chemical structures. In producing the XML version of the Gold Book we use InChI both internally and as meta-data on Gold Book pages to enable search engines to index this
|The blue rectangle highlights InChIs and InChIKeys (shown here in the beta-test version of the 25 characters) that are normally invisible to the user.
As early adopters of InChI, we started to include InChIs of molecules in pages of individual terms in 2006. The InChIs are hidden from users, but are visible to search engines.
Thus, it is possible to reach appropriate Gold Book pages by searching for InChI or InChIKey code using any popular search engine.
To provide chemists with as many ways to navigate the website as possible, we created a few chemistry-related indexes. For this task, InChI was an invaluable tool that saved us much time and effort because it enabled us to compare structures in different entries using a simple text comparison.
|Google search for the InChIKey of thiolane, Gold Book ring index takes the first position.
Maybe the most interesting of the available chemical indexes in the Gold Book is the ring index. In this case, we not only used InChI to compare rings extracted from individual molecules using our in-house tools, but we used InChIKey to name files of individual rings. In this way, we solved a problem of giving the files useful and unique names while creating yet another way to make our structures visible to the outside.
For questions/comments, please contact Bedrich Košata <Bedrich.Kosata@vscht.cz>.
last modified 6 January 2009.
Copyright © 2003-2009 International Union of Pure and Applied Chemistry.
Questions regarding the website, please contact email@example.com