Vol. 31 No. 1
The Royal Society of Chemistry and ChemSpider to Develop InChI Resolver
An InChI Resolver, a unique free service for scientists to share chemical structures and data, will be developed through a collaboration between ChemZoo Inc., host of ChemSpider, and the Royal Society of Chemistry. Using the InChI—an IUPAC standard identifier for compounds—scientists can share and contribute their own molecular data and search millions of others from many web sources. The RSC/ChemSpider InChI Resolver will give researchers the tools to create standard InChI data for their own compounds, create and use search engine-friendly InChIKeys to search for compounds, and deposit their data for others to use in the future.
“The wider adoption and unambiguous use of the InChI standard will be an important development in the way chemistry is published in the future, and the further development of the semantic web,” said Robert Parker, managing director of RSC Publishing.
The InChI Resolver will be based on ChemSpider’s existing database of over 21 million chemical compounds and will provide the first stable environment to promote the use and sharing of compound data. “ChemSpider hosts the largest and most diverse online database of chemical structures sourced from over 150 different data sources” added Antony Williams of ChemSpider. “We have embraced the InChI identifier as a key component of our platform and the basis of our structure searches and integration path to a number of other resources. We have delivered a number of InChI-based web services and, with the introduction of the InChI Resolver, we hope to continue to expand the utility and value of both InChI and the ChemSpider service.”
So Why Do We Need an InChI Resolver?
Whereas the InChI itself contains the chemical structure of the compound, the InChIKey cannot itself be used to derive the compound. If the InChI and InChIKey are published together, there is no ambiguity, but to avoid confusion there is a need for an InChIKey resolver, to allow anyone to submit an InChIKey and have returned the full InChI which describes the compound. InChI generation can be done in different ways, and an agreed “standard” generation protocol is imminent.
Frequently asked questions about the InChI are answered at <www.rsc.org/Publishing/Journals/ProjectProspect/InChIFAQ.asp>.
See feature for more on InChI.
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