Sciweavers

Share
BMCBI
2010

CDK-Taverna: an open workflow environment for cheminformatics

11 years 5 months ago
CDK-Taverna: an open workflow environment for cheminformatics
Background: Small molecules are of increasing interest for bioinformatics in areas such as metabolomics and drug discovery. The recent release of large open access chemistry databases generates a demand for flexible tools to process them and discover new knowledge. To freely support open science based on these data resources, it is desirable for the processing tools to be open source and available for everyone. Results: Here we describe a novel combination of the workflow engine Taverna and the cheminformatics library Chemistry Development Kit (CDK) resulting in a open source workflow solution for cheminformatics. We have implemented more than 160 different workers to handle specific cheminformatics tasks. We describe the applications of CDK-Taverna in various usage scenarios. Conclusions: The combination of the workflow engine Taverna and the Chemistry Development Kit provides the first open source cheminformatics workflow solution for the biosciences. With the Taverna-community work...
Thomas Kuhn, Egon L. Willighagen, Achim Zielesny,
Added 08 Dec 2010
Updated 08 Dec 2010
Type Journal
Year 2010
Where BMCBI
Authors Thomas Kuhn, Egon L. Willighagen, Achim Zielesny, Christoph Steinbeck
Comments (0)
books