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The IUPAC International Chemical Identifier (InChI) and its influence on the domain of chemical information

 The International Chemical Identifier (InChI) has had a dramatic impact on providing a means by which to deduplicate, validate and link together chemical compounds and related information across databases. Its influence has been especially valuable as the internet has exploded in terms of the amount of chemistry related information available online. This thematic issue aggregates a number of contributions demonstrating the value of InChI as an enabling technology in the world of cheminformatics and its continuing value for linking chemistry data.

Editor: Dr Antony Williams


  1. Content type: Research article

    A wide range of chemical compound databases are currently available for pharmaceutical research. To retrieve compound information, including structures, researchers can query these chemical databases using non...

    Authors: Saber A. Akhondi, Sorel Muresan, Antony J. Williams and Jan A. Kors

    Citation: Journal of Cheminformatics 2015 7:54

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  2. Content type: Research article

    The IUPAC International Chemical Identifier (InChI) provides a method to generate a unique text descriptor of molecular structures. Building on this work, we report a process to generate a unique text descript...

    Authors: Guenter Grethe, Jonathan M Goodman and Chad HG Allen

    Citation: Journal of Cheminformatics 2013 5:45

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  3. Content type: Review

    Since its public introduction in 2005 the IUPAC InChI chemical structure identifier standard has become the international, worldwide standard for defined chemical structures. This article will describe the ext...

    Authors: Stephen Heller, Alan McNaught, Stephen Stein, Dmitrii Tchekhovskoi and Igor Pletnev

    Citation: Journal of Cheminformatics 2013 5:7

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  4. Content type: Database

    UniChem is a freely available compound identifier mapping service on the internet, designed to optimize the efficiency with which structure-based hyperlinks may be built and maintained between chemistry-based ...

    Authors: Jon Chambers, Mark Davies, Anna Gaulton, Anne Hersey, Sameer Velankar, Robert Petryszak, Janna Hastings, Louisa Bellis, Shaun McGlinchey and John P Overington

    Citation: Journal of Cheminformatics 2013 5:3

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  5. Content type: Research article

    InChIKey is a 27-character compacted (hashed) version of InChI which is intended for Internet and database searching/indexing and is based on an SHA-256 hash of the InChI character string. The first block of I...

    Authors: Igor Pletnev, Andrey Erin, Alan McNaught, Kirill Blinov, Dmitrii Tchekhovskoi and Steve Heller

    Citation: Journal of Cheminformatics 2012 4:39

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  6. Content type: Commentary

    Exchange of chemical structures between practicing chemists is essential to chemical communication. The International Chemical Identifier (InChI) provides a means for lossless communication of structures witho...

    Authors: Steven M Bachrach

    Citation: Journal of Cheminformatics 2012 4:34

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  7. Content type: Editorial

    The International Chemical Identifier (InChI) has had a dramatic impact on providing a means by which to deduplicate, validate and link together chemical compounds and related information across databases. Its...

    Authors: Antony J Williams

    Citation: Journal of Cheminformatics 2012 4:33

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