Volume 2 Supplement 1
Creating chemo- & bioinformatics workflows, further developments within the CDK-Taverna Project
© Kuhn et al. 2008
Published: 26 March 2008
The CDK-Taverna project aims at building an open-source pipelining solution through combination of different open-source projects such as Taverna , the Chemistry Development Kit (CDK)  and Bioclipse .
Pipelining or workflow tools allow for the Lego™-like, graphical assembly of I/O modules and algorithms into a complex workflow which can be easily deployed, modified and tested without the hassle of implementing it into a monolithic application.
Current developments in CDK-Taverna focus on a soft computing framework which allows a flexible use of different methods from, for example, the WEKA  library. Here, properties of chemical substances may be calculated using descriptors from the QSAR / QSPR package of the Chemistry Development Kit (CDK).
Further, a reaction enumeration algorithm for combinatorial chemistry based on existing methods of the Chemistry Development Kit is being developed. This algorithm allows for the enumeration of a reaction given that reactants and products are provided as “Markush” structures.
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