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Creating chemo- and bioinformatics workflows, further developments within the CDK-Taverna Project

The CDK-Taverna project aims at building an open-source pipelining solution through combination of different open-source projects such as Taverna [1] the Chemistry Development Kit (CDK) [2] and Bioclipse [3].

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 [4] library. Additionally an implementation of the ART2a [5] algorithm is added as worker and could be used for cluster purposes. Worker which analyse and compare the cluster results are also implemented. Pgchem::Tigress [6] a chemoinformatic cartridge for a PostgresSQL database is used to allow the handling of large datasets. Therefore a number of worker for adding, selection and searching molecules from and on the database are added.


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Kuhn, T., Zielesny, A. & Steinbeck, C. Creating chemo- and bioinformatics workflows, further developments within the CDK-Taverna Project. Chemistry Central Journal 3 (Suppl 1), P42 (2009).

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