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Recent developments of the chemistry development kit (CDK) - an open-source java library for chemo- and bioinformatics.

Christoph Steinbeck·Christian Hoppe·Stefan Kuhn·Matteo Floris·Rajarshi Guha·Egon L Willighagen
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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.

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Computational BiologyDatabase Management SystemsDatabases, ProteinInternetLibrariesModels, MolecularMolecular StructurePharmaceutical PreparationsProgramming LanguagesProtein ConformationProteinsQuantitative Structure-Activity RelationshipSoftware DesignUser-Computer InterfaceJournal ArticleResearch Support, Non-U.S. Gov'tReview

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Christoph Steinbeck, Christian Hoppe, Stefan Kuhn, Matteo Floris, Rajarshi Guha, Egon L Willighagen. 2006. Recent developments of the chemistry development kit (CDK) - an open-source java library for chemo- and bioinformatics.. https://doi.org/10.2174/138161206777585274

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