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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. Research article

    International chemical identifier for reactions (RInChI)

    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...

    Guenter Grethe, Jonathan M Goodman and Chad HG Allen

    Journal of Cheminformatics 2013 5:45

    Published on: 24 October 2013

  2. Software

    Applications of the InChI in cheminformatics with the CDK and Bioclipse

    The InChI algorithms are written in C++ and not available as Java library. Integration into software written in Java therefore requires a bridge between C and Java libraries, provided by the Java Native Interf...

    Ola Spjuth, Arvid Berg, Samuel Adams and Egon L Willighagen

    Journal of Cheminformatics 2013 5:14

    Published on: 13 March 2013

  3. Review

    InChI in the wild: an assessment of InChIKey searching in Google

    While chemical databases can be queried using the InChI string and InChIKey (IK) the latter was designed for open-web searching. It is becoming increasingly effective for this since more sources enhance crawli...

    Christopher Southan

    Journal of Cheminformatics 2013 5:10

    Published on: 11 February 2013

  4. Review

    InChI - the worldwide chemical structure identifier standard

    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...

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

    Journal of Cheminformatics 2013 5:7

    Published on: 24 January 2013

  5. Database

    UniChem: a unified chemical structure cross-referencing and identifier tracking system

    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 ...

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

    Journal of Cheminformatics 2013 5:3

    Published on: 14 January 2013

  6. Research article

    InChIKey collision resistance: an experimental testing

    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...

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

    Journal of Cheminformatics 2012 4:39

    Published on: 20 December 2012

  7. Commentary

    InChI: a user’s perspective

    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...

    Steven M Bachrach

    Journal of Cheminformatics 2012 4:34

    Published on: 13 December 2012

  8. Editorial

    InChI: connecting and navigating chemistry

    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...

    Antony J Williams

    Journal of Cheminformatics 2012 4:33

    Published on: 13 December 2012