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.
Original language | English |
---|---|
Pages (from-to) | 493-500 |
Number of pages | 8 |
Journal | Journal of Chemical Information and Computer Sciences |
Volume | 43 |
Issue number | 2 |
DOIs | |
Publication status | Published - 2003 |
Externally published | Yes |
Event | 6th International Conference on Chemical Structures - Noordwijkerhout, Netherlands Duration: 1 Jun 2002 → … |
Keywords
- CHEMICAL INFORMATION
- RING PERCEPTION
- WEB
- GENERATION
- ALGORITHM
- SEARCH
- MARKUP
- SYSTEM
- SMILES
- XML