Chemistry Development Kit

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Chemistry Development Kit

Chemistry Development Kit logo
Basic data

developer Christoph Steinbeck , Egon Willighagen, Dan Gezelter
Publishing year 2001
Current  version 1.5.13
(February 12, 2017)
operating system Microsoft Windows
programming language Java
category Chemoinformatics
License GNU LGPL
German speaking No
sourceforge.net/projects/cdk/

The Chemistry Development Kit (CDK) is a free, open source software library for bio- and chemoinformatics . It was first presented on May 11, 2001 by Christoph Steinbeck , Egon Willighagen and Dan Gezelter.

The CDK is written in Java . It offers functionalities to write your own chemistry software. Chemical formulas can be entered, molecular modeling (2-D and 3-D rendering ) and quantitative structure-activity relationships can be displayed. The markup language Chemical Markup Language and the Simplified Molecular Input Line Entry Specification and International Chemical Identifiers are supported. With the CDK, algorithms for chemical graph theory can be written.

The library can be integrated into Microsoft Excel (LICSS), the statistical programming language R , the statistical software KNIME , Apache Taverna and Bioclipse .

literature

  • Christoph Steinbeck u. a .: The Chemistry Development Kit (CDK) . an open-source Java library for Chemo- and Bioinformatics . In: Journal of chemical information and computer sciences . tape 43 , no. 2 . American Chemical Society, Washington DC 2003, p. 493-500 , PMC 12653513 (free full text).

Web links

Individual evidence

  1. ↑ Edgar Luttmann: Writing chemical software yourself made easy . In: News from chemistry . tape 51 , no. 1 . Wiley-VCH, Weinheim 2003, p. 40-42 , doi : 10.1002 / nadc.20030510117 .
  2. ↑ M. Guangli, C. Yiyu: Predicting Caco-2 permeability using support vector machine and chemistry development kit . In: Journal of pharmacy & pharmaceutical sciences . tape 9 , no. 2 . The Society, Edmonton 2006, pp. 210 , PMC 16959190 (free full text).
  3. ↑ O. Spjuth, A. Berg, S. Adams, Egon L. Willighagen: Applications of the InChI in Cheminformatics with the CDK and Bioclipse . In: Journal of cheminformatics . tape 5 , no. 1 . Chemistry Central Ltd., London 2013, p. 5-14 , PMC 23497723 (free full text).
  4. ↑ Kevin R. Lawson, Jonty Lawson: LICSS - a chemical spreadsheet in microsoft excel . In: Journal of cheminformatics . tape 4 , no. 1 . Chemistry Central Ltd., London 2012, p. 3 , PMC 3310842 (free full text).
  5. ↑ Rajarshi Guha: Chemical informatics functions on in R . In: Journal of Statistical Software . tape 18 , no. 5 , 2007, p. 1-16 ( online ).
  6. ↑ Stephan Beisken and others: KNIME-CDK . Workflow-driven cheminformatics . In: BMC Bioinformatics . tape 14 , no. 1 . BioMed Central, London 2013, pp. 257 , PMC 3765822 (free full text).
  7. ↑ Thomas Kuhn, Egon L Willighagen, Achim Zielesny, Christoph Steinbeck: CDK-Taverna . an open workflow environment for cheminformatics . In: BMC Bioinformatics . tape 11 , no. 1 . BioMed Central, London 2010, p. 159 , PMC 2862046 (free full text).