%0 Journal Article %1 Steinbeck2003Chemistry %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 api chemistry chemoinformatics %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{Steinbeck2003Chemistry, 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 = {2018-12-02T16:09:07.000+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/karthikraman}, 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 = {api chemistry chemoinformatics}, month = mar, number = 2, pages = {493--500}, pmid = {12653513}, posted-at = {2012-06-28 12:02:15}, priority = {2}, publisher = {American Chemical Society}, timestamp = {2018-12-02T16:09:07.000+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 }