%0 Journal Article %1 Steinbeck2006 %A Steinbeck, Christoph %A Hoppe, Christian %A Kuhn, Stefan %A Floris, Matteo %A Guha, Rajarshi %A Willighagen, Egon %D 2006 %J Current Pharmaceutical Design %K CDK %N 17 %P 2111-2120 %R doi:10.2174/138161206777585274 %T Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics %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's new QSAR capabilities and the recently introduced interface to statistical software.

@article{Steinbeck2006, 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's new QSAR capabilities and the recently introduced interface to statistical software.}, added-at = {2011-12-21T01:05:11.000+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/fairybasslet}, doi = {doi:10.2174/138161206777585274}, interhash = {0e85605154b5bfd1eb8af7f885c1689e}, intrahash = {74915fe55bbc15d609417c15f863e70f}, journal = {Current Pharmaceutical Design}, keywords = {CDK}, number = 17, pages = {2111-2120}, timestamp = {2019-03-11T21:06:37.000+0100}, title = {Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics}, volume = 12, year = 2006 }