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The Chemistry Development Kit is an open source Java library for Chemoinformatics and Bioinformatics. It is available for Windows, Unix, and Mac OS. It is distributed under the GNU LGPL. Software development is the translation of a user need or marketing goal into a software product. ...
A software release refers to the creation and availability of a new version of a computer software product. ...
September 7 is the 250th day of the year (251st in leap years). ...
2006 (MMVI) was a common year starting on Sunday of the Gregorian calendar. ...
An operating system (OS) is a computer program that manages the hardware and software resources of a computer. ...
A cross-platform (or platform independent) programming language, software application or hardware device works on more than one system platform (e. ...
Cheminformatics is the use of computer and informational techniques, applied to a range of problems in the field of chemistry. ...
Molecular modelling is a collective term that refers to theoretical methods and computational techniques to model or mimic the behaviour of molecules. ...
Map of the human X chromosome (from the NCBI website). ...
A software license is a legal agreement which may take the form of a proprietary or gratuitous license as well as a memorandum of contract between a producer and a user of computer software. ...
GNU logo The GNU Lesser General Public License (formerly the GNU Library General Public License) is a free software license published by the Free Software Foundation. ...
A website (or Web site) is a collection of web pages, typically common to a particular domain name or subdomain on the World Wide Web on the Internet. ...
Open source refers to projects that are open to the public and which draw on other projects that are freely available to the general public. ...
Cheminformatics is the use of computer and informational techniques, applied to a range of problems in the field of chemistry. ...
Map of the human X chromosome (from the NCBI website). ...
Microsoft Windows is the name of several families of proprietary operating systems by Microsoft. ...
Filiation of Unix and Unix-like systems Unix (officially trademarked as UNIXâ„¢) is a computer operating system originally developed in the 1960s and 1970s by a group of AT&T employees at Bell Labs including Ken Thompson, Dennis Ritchie, and Douglas McIlroy. ...
This article or section does not cite its references or sources. ...
GNU logo The GNU Lesser General Public License (formerly the GNU Library General Public License) is an FSF approved Free Software license designed as a compromise between the GNU General Public License and simple permissive licenses such as the BSD license and the MIT License. ...
History
The CDK was created in 2000 by the developers of Jmol and JChemPaint to provide a common code base. Jmol is molecule viewer for use in chemistry and biochemistry. ...
Major features
Cheminformatics is the use of computer and informational techniques, applied to a range of problems in the field of chemistry. ...
A molecule editor is a computer program for drawing and editing chemical structures. ...
Intelligence has two different common meanings : Intelligence (trait) Intelligence (information gathering) Business intelligence Military espionage This is a disambiguation page — a navigational aid which lists other pages that might otherwise share the same title. ...
Query languages are computer languages used to make queries into databases and information systems. ...
QSAR (Quantitative Structure-Activity Relationship, sometimes the A stands also for Affinity=reactivity) is the quantitative correlation of the biological (ecological, toxicological or pharmacological) activity to the structure of chemical compounds, which allows the prediction of the so-called drug efficacy of a structurally related compound. ...
The Entrez logo The Entrez Global Query Cross-Database Search System allows access to databases at the National Center for Biotechnology Information (NCBI) website. ...
It has been suggested that this article or section be merged with force field (physics). ...
This article discusses some common molecular file formats, including usage and converting between them. ...
- protein active site detection
- cognate ligand detection DOI:10.1016/j.jmb.2006.09.041
Map of the human X chromosome (from the NCBI website). ...
A digital object identifier (or DOI) is a standard for persistently identifying a piece of intellectual property on a digital network and associating it with related data, the metadata, in a structured extensible way. ...
General - Python wrapper
- Ruby wrapper
- active user community
- newsletter: CDK News
Python is a programming language created by Guido van Rossum in 1990. ...
Ruby is a reflective, object-oriented programming language. ...
References - Steinbeck, C.; Han, Y. Q.; Kuhn, S.; Horlacher, O.; Luttmann, E.; Willighagen, E.L. The Chemistry Development Kit (CDK): An open-source Java library for chemo- and bioinformatics. Journal of Chemical Information and Computer Sciences 2003, 43, 493-500. DOI:10.1021/ci025584y Entrez PubMed 12653513
- Steinbeck, C.; Hoppe, C.; Kuhn, S.; Floris, M.; Guha, R.; Willighagen, E.L. Recent developments of the chemistry development kit (CDK) - an open-source java library for chemo- and bioinformatics.. Current pharmaceutical design 2006, 12, 2111-20. DOI:10.2174/138161206777585274 Entrez PubMed 16796559
A digital object identifier (or DOI) is a standard for persistently identifying a piece of intellectual property on a digital network and associating it with related data, the metadata, in a structured extensible way. ...
The Entrez logo The Entrez Global Query Cross-Database Search System allows access to databases at the National Center for Biotechnology Information (NCBI) website. ...
A digital object identifier (or DOI) is a standard for persistently identifying a piece of intellectual property on a digital network and associating it with related data, the metadata, in a structured extensible way. ...
The Entrez logo The Entrez Global Query Cross-Database Search System allows access to databases at the National Center for Biotechnology Information (NCBI) website. ...
See also Image File history File links Floss_draft. ...
The Bioclipse project is a Java-based, open source, visual platform for chemo- and bioinformatics based on the Eclipse Rich Client Platform (RCP). ...
Jmol is molecule viewer for use in chemistry and biochemistry. ...
JOELib is a freeware chemical expert system mainly used for converting chemical file formats. ...
OpenBabel is free software, a chemical expert system mainly used for converting chemical file formats. ...
OELib was an Open Source Cheminformatics library. ...
A molecule editor is a computer program for drawing and editing chemical structures. ...
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