The Chemistry Development Kit (CDK) provides methods for common tasks in molecular informatics, including 2D and 3D rendering of chemical structures, I/O routines, SMILES parsing and generation, ring searches, isomorphism checking, structure diagram generation, etc. Implemented in Java, it is used both for server-side computational services, possibly equipped with a web interface, as well as for applications and client-side applets. This article introduces the CDK&\#39;s new QSAR capabilities and the recently introduced interface to statistical software.
%0 Journal Article
%1 Steinbeck2006Recent
%A Steinbeck, Christoph
%A Hoppe, Christian
%A Kuhn, Stefan
%A Floris, Matteo
%A Guha, Rajarshi
%A Willighagen, Egon
%D 2006
%I Bentham Science Publishers
%J Current Pharmaceutical Design
%K api chemistry chemoinformatics
%N 17
%P 2111--2120
%R 10.2174/138161206777585274
%T Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics
%U http://dx.doi.org/10.2174/138161206777585274
%V 12
%X The Chemistry Development Kit (CDK) provides methods for common tasks in molecular informatics, including 2D and 3D rendering of chemical structures, I/O routines, SMILES parsing and generation, ring searches, isomorphism checking, structure diagram generation, etc. Implemented in Java, it is used both for server-side computational services, possibly equipped with a web interface, as well as for applications and client-side applets. This article introduces the CDK&\#39;s new QSAR capabilities and the recently introduced interface to statistical software.
@article{Steinbeck2006Recent,
abstract = {The Chemistry Development Kit ({CDK}) provides methods for common tasks in molecular informatics, including {2D} and {3D} rendering of chemical structures, {I/O} routines, {SMILES} parsing and generation, ring searches, isomorphism checking, structure diagram generation, etc. Implemented in Java, it is used both for server-side computational services, possibly equipped with a web interface, as well as for applications and client-side applets. This article introduces the {CDK}\&\#39;s new {QSAR} capabilities and the recently introduced interface to statistical software.},
added-at = {2018-12-02T16:09:07.000+0100},
author = {Steinbeck, Christoph and Hoppe, Christian and Kuhn, Stefan and Floris, Matteo and Guha, Rajarshi and Willighagen, Egon},
biburl = {https://www.bibsonomy.org/bibtex/274915fe55bbc15d609417c15f863e70f/karthikraman},
citeulike-article-id = {4002037},
citeulike-linkout-0 = {http://dx.doi.org/10.2174/138161206777585274},
citeulike-linkout-1 = {http://www.ingentaconnect.com/content/ben/cpd/2006/00000012/00000017/art00005},
day = 01,
doi = {10.2174/138161206777585274},
interhash = {0e85605154b5bfd1eb8af7f885c1689e},
intrahash = {74915fe55bbc15d609417c15f863e70f},
issn = {13816128},
journal = {Current Pharmaceutical Design},
keywords = {api chemistry chemoinformatics},
month = jun,
number = 17,
pages = {2111--2120},
posted-at = {2012-06-28 12:09:31},
priority = {2},
publisher = {Bentham Science Publishers},
timestamp = {2018-12-02T16:09:07.000+0100},
title = {Recent Developments of the Chemistry Development Kit ({CDK}) - An {Open-Source} Java Library for Chemo- and Bioinformatics},
url = {http://dx.doi.org/10.2174/138161206777585274},
volume = 12,
year = 2006
}