The Royal Society of Chemistry and ChemSpider to Develop InChI Resolver
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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- From the Editor
- Contents
- Toward the Next Renaissance of Chemical Science in the 21st Century
- Periodic Tables and IUPAC
- The IUPAC International Chemical Identifier (InChI)
- Celebrating Worldwide Excellence in Chemistry
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- Inverted Methane
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- Remembering Dana Knox
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- Macromolecular Symposia–recent volumes
- Chemical Education
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- Chemical Thermodynamics
- Aromatic Compounds and π-Systems
- NICE ’09
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Articles in the same Issue
- Masthead
- From the Editor
- Contents
- Toward the Next Renaissance of Chemical Science in the 21st Century
- Periodic Tables and IUPAC
- The IUPAC International Chemical Identifier (InChI)
- Celebrating Worldwide Excellence in Chemistry
- Nanotechnology in Good Health?
- Inverted Methane
- Yuan Tseh Lee to Be President of the International Council for Science
- Leading Scientific Organization Affirms Freedom, Responsibility, and the Universality of Science
- Remembering Dana Knox
- Chemical Heritage Foundation Fellowships
- The Royal Society of Chemistry and ChemSpider to Develop InChI Resolver
- IUPAC Executive Director–Expression of Interest
- Glossary of Terms Related to Kinetics, Thermodynamics, and Mechanisms of Polymerization (IUPAC Recommendations 2008)
- Protocols on Safety, Efficacy, Standardization, and Documentation of Herbal Medicine (IUPAC Technical Report)
- Solubility Data Series Volume 85: Transition and 12–14 Main Group Metals, Lanthanide, Actinide, and Ammonium Halates
- Solubility Data Series Volume 86: Ethers and Ketones with Water
- Future Energy–Improved, Sustainable, and Clean Options for Our Planet
- Biophysical Chemistry of Fractal Structures and Processes in Environmental Systems
- Macromolecular Symposia–recent volumes
- Chemical Education
- Physical Organic Chemistry
- Molecular Order and Mobility in Polymer Systems
- Trace Elements in Food
- Chemical Thermodynamics
- Aromatic Compounds and π-Systems
- NICE ’09
- Other Conferences of Note
- Mark Your Calendar
