Chemistry Development Kit (CDK) toolkit software free download is computer software, a library in the programming language Java, for chemoinformatics and bioinformatics. CDK is currently used in several applications, including the programming language R, CDK-Taverna (a Taverna workbench plugin), Bioclipse, PaDEL, and Cinfony. Also CDK extensions exist for Konstanz Information Miner (KNIME) and for Excel, called LICSS.
Major features of Chemistry Development Kit (CDK)
- Chemoinformatics
- 2D molecule editor and generator
- 3D geometry generation
- Ring finding
- Substructure search using exact structures and Smiles arbitrary target specification (SMARTS) like query language
- QSAR descriptor calculation
- Fingerprint calculation, including the ECFP and FCFP fingerprints
- Force field calculations
- Many input-output chemical file formats, including simplified molecular-input line-entry
- System (SMILES), Chemical Markup Language (CML), and chemical table file (MDL)
- Structure generators
- International Chemical Identifier support, via JNI-InChI
- Bioinformatics
- Protein active site detection
- Cognate ligand detection
- Metabolite identification
- Pathway databases
- 2D and 3D protein descriptors
