Chemistry Development Kit

From Infogalactic: the planetary knowledge core
Jump to: navigation, search

Lua error in Module:Infobox at line 314: malformed pattern (missing ']').

The Chemistry Development Kit is an open-source Java library for Chemoinformatics and Bioinformatics.[2] It is available for Windows, Unix, and Mac OS. It is distributed under the GNU LGPL.

History

The CDK was created by Christoph Steinbeck, Egon Willighagen and Dan Gezelter, the developers of Jmol and JChemPaint at the time, 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 May 11 of 2011.[3] Since then more than 75 people have contributed to the project,[4] leading to a rich set of functionality, as given below. Between 2004 and 2007 CDK News was the project's newsletter of which all articles are available from a public archive.[5] Due to lack of a steady stream of contributions, this newsletter was put on hold.

Lua error in Module:Infobox at line 199: malformed pattern (missing ']').

Later, unit testing, code quality checking, and JavaDoc validation was introduced. Rajarshi Guha developed a nightly build system, called Nightly, which is still in operation at Uppsala University.[6] In 2012, the project became a support of the InChI Trust, to encourage continued development. The library uses JNI-InChI[7] for the generation of InChIs.[8] In April 2013 John May joined the ranks of release managers of the CDK, taking care of the development branch.[9]

Library

The CDK itself is a library, instead of a user program. However, it has been integrated into various environments to make its functionality available. CDK is currently used in several applications, among which the R (programming language),[10] CDK-Taverna (a Taverna workbench plugin),[11] Bioclipse, PaDEL,[12] and Cinfony.[13] Additionally, CDK extensions exist for KNIME[14] and for Excel, called LICSS (excel-cdk).[15]

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.

Major features

Chemoinformatics

Bioinformatics

  • protein active site detection
  • cognate ligand detection[19]
  • metabolite identification[20]
  • pathway databases
  • 2D and 3D protein descriptors[21]

General

See also

References

<templatestyles src="Reflist/styles.css" />

Cite error: Invalid <references> tag; parameter "group" is allowed only.

Use <references />, or <references group="..." />

External links

Retrieved from "https://infogalactic.com/w/index.php?title=Chemistry_Development_Kit&oldid=4877222"