Chemistry Development Kit

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Chemistry Development Kit
Original authorsChristoph Steinbeck, Egon Willighagen, Dan Gezelter
DeveloperThe CDK Project
Initial release11 May 2001; 24 years ago (2001-05-11)[1]
Stable release2.11[2] (March 29, 2025; 12 months ago (2025-03-29)) [±]
Preview release2.2[3] (October 30, 2018; 7 years ago (2018-10-30)) [±]
Repositorygithub.com/cdk/cdk
Written inJava
Engine
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    Operating systemWindows, Linux, Unix, macOS
    PlatformIA-32, x86-64
    Available inEnglish
    TypeChemoinformatics, molecular modelling, bioinformatics
    LicenseLGPL 2.0
    Websitecdk.github.io

    The Chemistry Development Kit (CDK) is computer software, a library in the programming language Java, for chemoinformatics and bioinformatics.[4][5] It is available for Windows, Linux, Unix, and macOS. It is free and open-source software distributed under the GNU Lesser General Public License (LGPL) 2.0.

    History

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    The CDK was created by Christoph Steinbeck, Egon Willighagen and Dan Gezelter, then developers of Jmol and JChemPaint, to provide a common code base, on 27–29 September 2000 at the University of Notre Dame. The first source code release was made on 11 May 2011.[6] Since then more than 100 people have contributed to the project,[7] leading to a rich set of functions, as given below. Between 2004 and 2007, CDK News was the project's newsletter of which all articles are available from a public archive.[8] Due to an unsteady rate of contributions, the newsletter was put on hold.

    CDK News
    LanguageEnglish
    Edited byEgon Willighagen, Christoph Steinbeck
    Publication details
    History2004-2007
    Standard abbreviations
    ISO 4CDK News
    Indexing
    ISSN1614-7553

    Later, unit testing, code quality checking, and Javadoc validation was introduced. Rajarshi Guha developed a nightly build system, named Nightly, which is still operating at Uppsala University.[9] In 2012, the project became a support of the InChI Trust, to encourage continued development. The library uses JNI-InChI[10] to generate International Chemical Identifiers (InChIs).[11] In April 2013, John Mayfield (né May) joined the ranks of release managers of the CDK, to handle the development branch.[12]

    Library

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    The CDK is a library, instead of a user program. However, it has been integrated into various environments to make its functions available. CDK is currently used in several applications, including the programming language R,[13] CDK-Taverna (a Taverna workbench plugin),[14] Bioclipse, PaDEL,[15] and Cinfony.[16] Also, CDK extensions exist for Konstanz Information Miner (KNIME)[17] and for Excel, called LICSS ([1]).[18]

    In 2008, bits of GPL-licensed code were removed from the library. While those code bits were independent from the main CDK library, and no copylefting was involved, to reduce confusions among users, the ChemoJava project was instantiated.[19]

    Major features

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    Chemoinformatics

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    Bioinformatics

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    • protein active site detection
    • cognate ligand detection[25]
    • metabolite identification[26]
    • pathway databases
    • 2D and 3D protein descriptors[27]

    General

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    See also

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    References

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    18. ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
    19. ^ ChemoJava
    20. ^ Lua error in Module:Citation/CS1/Configuration at line 2172: attempt to index field '?' (a nil value).
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