CDK-Taverna 2.0

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

For further questions, feel free to contact me at


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