Revisiting the dataflow principle for chemical information processing
© Ihlenfeldt; licensee BioMed Central Ltd. 2012
Published: 1 May 2012
Dataflow systems, such as Pipeline Pilot or KNIME have become important mainstream tools for data processing in chemistry. These established systems are all implemented relying on a data model emphasizing a strict row/column-centric data table view which does not facilitate interaction with individual chemistry objects, or non-uniform data contents.
Resuming our pioneering work which resulted in the implementation of the first dataflow system for chemistry , we present in this contribution a different, object-centric approach for the design of re-usable chemical information processing sequences. Our system is based on the metaphor of a factory floor, instead of opaque pipelines. Individual machining stations perform configurable processing steps on objects such as structures, reactions, datasets or tables. Objects are transported between these - or temporarily set on the factory floor for storage or inspection. The combination of this general concept with the extensive scripting functionality of the Cactvs Chemoinformatics toolkit results in a system with capabilities notably different and more flexible than standard pipelining systems.
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