%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 }