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.
Original language | English |
---|---|
Pages (from-to) | 2111-2120 |
Number of pages | 10 |
Journal | Current Pharmaceutical Design |
Volume | 12 |
Issue number | 17 |
DOIs | |
Publication status | Published - 2006 |
Externally published | Yes |
Keywords
- ASSISTED STRUCTURE ELUCIDATION
- WORLD-WIDE-WEB
- CHEMICAL MARKUP
- MOLECULAR GRAPHS
- SHAPE INDEX
- PREDICTION
- XML
- CLASSIFICATION
- IDENTIFICATION
- DESCRIPTORS