Background#R##N#The computational processing and analysis of small molecules is at heart of cheminformatics and structural bioinformatics and their application in e.g. metabolomics or drug discovery. 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. The CDK-Taverna project aims at building a free open-source cheminformatics pipelining solution through combination of different open-source projects such as Taverna, the Chemistry Development Kit (CDK) or the Waikato Environment for Knowledge Analysis (WEKA). A first integrated version 1.0 of CDK-Taverna was recently released to the public.
['Andreas Truszkowski', 'Kalai Vanii Jayaseelan', 'Stefan Neumann', 'Egon Willighagen', 'Achim Zielesny', 'Christoph Steinbeck']
New developments on the cheminformatics open workflow environment CDK-Taverna