The Chemistry Development Kit ( CDK ) is computer software , a library in the programming language Java , for chemoinformatics and bioinformatics . 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.
13-471: 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. Since then more than 100 people have contributed to the project, leading to a rich set of functions, as given below. Between 2004 and 2007, CDK News
26-496: A software program for structural elucidation from nuclear magnetic resonance (NMR) correlation experiments. In 2003 he received his habilitation . Steinbeck's research interests have involved the elucidation of chemical structures of metabolites . He was one of the first chemists to develop open source tools for cheminformatics. He initiated JChemPaint , was founder of the Chemistry Development Kit , and
39-465: Is currently used in several applications, including the programming language R , CDK-Taverna (a Taverna workbench plugin), Bioclipse , PaDEL, and Cinfony. Also, CDK extensions exist for Konstanz Information Miner ( KNIME ) and for Excel , called LICSS ( [1] ). 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
52-801: Is leading the German National Research Data Infrastructure for Chemistry (NFDI4Chem) and in August 2022, he became vice President for digitalisation of the Friedrich Schiller University. Together with a few other chemists he was a founder member of the Blue Obelisk movement in 2005. Steinbeck was past editor-in-chief of the Journal of Cheminformatics , past director of the Metabolomics Society, past chair of
65-871: Is responsible for leading the team working on Chemical Entities of Biological Interest (ChEBI) . He headed the Cheminformatics and Metabolomics group at the European Molecular Biology Laboratory-European Bioinformatics Institute in Cambridge , United Kingdom from 2008 to 2016. He became a professor for analytical chemistry, cheminformatics and chemometrics at the Friedrich-Schiller-Universität Jena in Thuringia, Germany in March 2017. Since 2020, Steinbeck
78-460: The InChI Trust , to encourage continued development. The library uses JNI-InChI to generate International Chemical Identifiers (InChIs). In April 2013, John Mayfield (né May) joined the ranks of release managers of the CDK, to handle the development branch. The CDK is a library, instead of a user program. However, it has been integrated into various environments to make its functions available. CDK
91-525: The Award is to recognize and encourage outstanding accomplishments in education, research and development activities that are related to the systems and methods used to store, process and retrieve information about chemical structures, reactions and properties. The 2011 award was made at the 9th International Conference on Chemical Structures (Noorwijkerhout, The Netherlands, 5–9 June 2011). The Trust makes annual Jacques-Émile Dubois Grants, which provide funding for
104-706: The Computers-Information-Chemistry division of the German Chemical Society , past trustee of the Chemical Structure Association Trust, and a lifetime member of the World Association of Theoretically Oriented Chemists . Chemical Structure Association The Chemical Structure Association Trust (CSA Trust) is an internationally recognized, registered charity which promotes education, research and development in
117-684: The Trust. The trust jointly organizes several conferences (including the International Conference on Chemical Structures and the Sheffield Conference on Chemoinformatics, each held every three years). It has been designated a Scholarly Society, and has been highlighted in various publications. The CSA Trust Mike Lynch Award , named in honour of Professor Mike Lynch , is given on a triennial basis. It consists of five thousand US dollars ($ 5,000) and an appropriate memento. The purpose of
130-479: The career development of young researchers (age 35 or younger) who have demonstrated excellence in the areas listed above. The value of each Grant may vary, with no Grant exceeding one thousand US dollars ($ 1,000). Grants are awarded for specific purposes, and each recipient of a Grant is required to submit a brief written report detailing how the Grant funds were allocated. Additionally, Bursaries may be made available at
143-444: The field of storage, processing and retrieval of information about chemical structures, reactions and compounds. Since 2003 it has incorporated the activities of the former Chemical Structure Association . The Trust produces a Newsletter three times a year, and organizes conferences and training in cooperation with other organizations. It also provides a forum for advice and discussion on chemoinformatics . A Board of Trustees manage
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#1732927310826156-659: Was involved, to reduce confusions among users, the ChemoJava project was instantiated. Christoph Steinbeck Christoph Steinbeck (born 1966 in Neuwied ) is a German chemist and has a professorship for analytical chemistry , cheminformatics and chemometrics at the Friedrich-Schiller-Universität Jena in Thuringia . Steinbeck received his PhD from the University of Bonn in 1995 for work on LUCY,
169-402: Was the project's newsletter of which all articles are available from a public archive. Due to an unsteady rate of contributions, the newsletter was put on hold. 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 . In 2012, the project became a support of
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