The open-source CDK Taverna 2.0 project based on the “Pipelining Technology” idea tries to address the advantages of software libraries and sophisticated information systems.
The project combines three other open-source projects:
- The Taverna workbench as a workflow container.
- The Chemistry Development Kit (CDK) as a basic chemo-/bioinformatics library.
Potential workflows provided by the CDK-Taverna 2.0 solution address data filtering, migration and transformation, information retrieval, QSAR/QSPR or pharmacophore related tasks, data analysis (statistics, clustering, computational intelligence), analytical and spectroscopical support or molecular modelling.
There are more than 190 activities available:
- Input: MDL Molfiles, MDL SDFiles, RXN files, SMILES, CML files, JChemPaint structures
- Output: MDL Molfiles, MDL SDFiles, RXN files, SMILES, CML files, JPEG, PNG, PDF , JChemPaint structures
- Iterative file reading: MDL SDFiles, RXN files (supports large file sizes)
- Filter: Substructures, salts, atom types
- Reaction enumeration with advanced options
- Calculation of more than 90 QSAR descriptors
- ART-2a Classification
- Weka clustering, classification and regression algorithms
- Natural product likeness scoring
CDK-Taverna 2.0 works on Microsoft Windows, Mac OS X and Linux 32/64bit operating system.
For further informations visit the wiki page:
The URL for the Taverna plug-in manager is http://www.ts-concepts.de/cdk-taverna2/plugin/.
For further questions, feel free to contact me at firstname.lastname@example.org.