Volume 5 Supplement 1

8th German Conference on Chemoinformatics: 26 CIC-Workshop

Open Access

International chemical identifier for chemical reactions

Journal of Cheminformatics20135(Suppl 1):O16

https://doi.org/10.1186/1758-2946-5-S1-O16

Published: 22 March 2013

An open-access software for creating a unique, text-based identifier for reactions (RInChI) was developed by the Goodman group at the University of Cambridge, based on the IUPAC International Chemical Identifier (InChI) standard. RInChIs describe the substances (reactants, products, reagents and solvents) participating in a reaction with their respective InChIs. The structure of RInChIs is analogous to that of InChIs. In addition to generate RInChIs from widely used Rxnfiles and RDfiles, the software also includes the generation of long- and short-form, hashed representations - RInChIKeys. Furthermore, the software allows to reversibly convert between CT-files and RInChIs, to search for specific substances and their specific roles in reactions and to analyze databases. All these functions are available through web-based tools. An easy-to-use website has been developed at the University of Cambridge and is freely accessible at http://www-rinchi.ch.cam.ac.uk/. We will discuss details of the program and the status of the RInChI project.

Authors’ Affiliations

(1)
(2)
Department of Chemistry, University of Cambridge

Copyright

© Grethe et al.; licensee BioMed Central Ltd. 2013

This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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