| Literature DB >> 12653513 |
Christoph Steinbeck1, Yongquan Han, Stefan Kuhn, Oliver Horlacher, Edgar Luttmann, Egon Willighagen.
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.Year: 2003 PMID: 12653513 PMCID: PMC4901983 DOI: 10.1021/ci025584y
Source DB: PubMed Journal: J Chem Inf Comput Sci ISSN: 0095-2338
Figure 1UML diagram, showing the inheritance hierarchy and the dependencies of the fundamental classes within the CDK.
Figure 2UML diagram, showing the inheritance hierarchy and the dependencies of classes group based on the AtomContainer concept.
Figure 3Renderer2D and Controller2D cooperating in a simple, CDK-based version of JChemPaint. JChemPaint supports internationalization, with this example showing a dutch interface.
Figure 4A rings system parsed from a SMILES, analyzed by Figueras’ SSSR algorithm and displayed by the MoleculeViewer class. The process takes 300 ms on a 600 MHz Pentium with Windows XP and JDK 1.3.1.