Hi all, here a paper announcement (feel free to do the same if you publish a paper where the CDK library is used, just prefix the mail subject with 'paper announcement:').
http://www.biomedcentral.com/1471-2105/11/159/abstract Source code: http://cdk.svn.sf.net/viewvc/cdk/cdk-taverna/trunk/ ---------------------------------------------------------------------------------------------------------------------------------------------------------------- CDK-Taverna: an open workflow environment for cheminformatics Thomas Kuhn , Egon L Willighagen , Achim Zielesny and Christoph Steinbeck BMC Bioinformatics 2010, 11:159, doi:10.1186/1471-2105-11-159 Published: 29 March 2010 Abstract (provisional) 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 working towards a more powerful workflow engine and a more user-friendly user interface, CDK-Taverna has the potential to become a free alternative to existing proprietary workflow tools. ---------------------------------------------------------------------------------------------------------------------------------------------------------------- Egon -- Post-doc @ Uppsala University Proteochemometrics / Bioclipse Group of Prof. Jarl Wikberg Homepage: http://egonw.github.com/ Blog: http://chem-bla-ics.blogspot.com/ PubList: http://www.citeulike.org/user/egonw/tag/papers ------------------------------------------------------------------------------ Download Intel® Parallel Studio Eval Try the new software tools for yourself. Speed compiling, find bugs proactively, and fine-tune applications for parallel performance. See why Intel Parallel Studio got high marks during beta. http://p.sf.net/sfu/intel-sw-dev _______________________________________________ Cdk-user mailing list Cdk-user@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/cdk-user
