The Chemistry Development Kit (CDK) is a freely available open-source Java library for Structural Chemo- and Bioinformatics. Its architecture and capabilities as well as the development as an open-source project by a team of international collaborators from academic and industrial institutions is described. The CDK provides methods for many 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. Application scenarios as well as access information for interested users and potential contributors are given.
%0 Journal Article
%1 Steinbeck2003
%A Steinbeck, Christoph
%A Han, Yongquan
%A Kuhn, Stefan
%A Horlacher, Oliver
%A Luttmann, Edgar
%A Willighagen, Egon
%B Journal of Chemical Information and Computer Sciences
%C Max-Planck-Institute of Chemical Ecology, Jena, Germany. c.steinbeck@uni-koeln.de
%D 2003
%I American Chemical Society
%J Journal of chemical information and computer sciences
%K cdk cheminformatics java-library open-source
%N 2
%P 493--500
%R 10.1021/ci025584y
%T The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics.
%U http://dx.doi.org/10.1021/ci025584y
%V 43
%X The Chemistry Development Kit (CDK) is a freely available open-source Java library for Structural Chemo- and Bioinformatics. Its architecture and capabilities as well as the development as an open-source project by a team of international collaborators from academic and industrial institutions is described. The CDK provides methods for many 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. Application scenarios as well as access information for interested users and potential contributors are given.
@article{Steinbeck2003,
abstract = {{The Chemistry Development Kit (CDK) is a freely available open-source Java library for Structural Chemo- and Bioinformatics. Its architecture and capabilities as well as the development as an open-source project by a team of international collaborators from academic and industrial institutions is described. The CDK provides methods for many 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. Application scenarios as well as access information for interested users and potential contributors are given.}},
added-at = {2019-03-11T21:00:05.000+0100},
address = {Max-Planck-Institute of Chemical Ecology, Jena, Germany. c.steinbeck@uni-koeln.de},
author = {Steinbeck, Christoph and Han, Yongquan and Kuhn, Stefan and Horlacher, Oliver and Luttmann, Edgar and Willighagen, Egon},
biburl = {https://www.bibsonomy.org/bibtex/2ec9d8ec3b39d345da0bddf898b40ef46/fairybasslet},
booktitle = {Journal of Chemical Information and Computer Sciences},
citeulike-article-id = {423382},
citeulike-linkout-0 = {http://dx.doi.org/10.1021/ci025584y},
citeulike-linkout-1 = {http://pubs.acs.org/doi/abs/10.1021/ci025584y},
citeulike-linkout-2 = {http://view.ncbi.nlm.nih.gov/pubmed/12653513},
citeulike-linkout-3 = {http://www.hubmed.org/display.cgi?uids=12653513},
day = 1,
doi = {10.1021/ci025584y},
interhash = {1b8393209cbd933ab39b4d131b2773c4},
intrahash = {ec9d8ec3b39d345da0bddf898b40ef46},
issn = {0095-2338},
journal = {Journal of chemical information and computer sciences},
keywords = {cdk cheminformatics java-library open-source},
month = mar,
number = 2,
pages = {493--500},
pmid = {12653513},
posted-at = {2013-09-20 17:43:34},
priority = {2},
publisher = {American Chemical Society},
timestamp = {2019-03-11T21:06:37.000+0100},
title = {{The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics.}},
url = {http://dx.doi.org/10.1021/ci025584y},
volume = 43,
year = 2003
}