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Creating chemo- and bioinformatics workflows, further developments within the CDK-Taverna Project
Chemistry Central Journal volume 3, Article number: P42 (2009)
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. Additionally an implementation of the ART2a  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  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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Steinbeck C, Han YQ, Kuhn S, Horlacher O, Luttmann E, Willighagen E: The Chemistry Development Kit (CDK): An open-source Java library for chemo- and bioinformatics. J Chem Inf Comput Sci. 2003, 43: 493-500.
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Schmid EG: [http://pgfoundry.org/projects/pgchem/]
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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, P42 (2009). https://doi.org/10.1186/1752-153X-3-S1-P42
- Large Dataset
- Cluster Result
- Soft Computing
- Chemistry Development
- Current Development