Volume 4 Supplement 1

7th German Conference on Chemoinformatics: 25 CIC-Workshop

Open Access

Revisiting the dataflow principle for chemical information processing

Journal of Cheminformatics20124(Suppl 1):P15

https://doi.org/10.1186/1758-2946-4-S1-P15

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 [1], 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.

Authors’ Affiliations

(1)
Xemistry GmbH

References

  1. Ihlenfeldt , Takahashi , Abe : . Proc. 28th Annual Hawaii International Conference on System Sciences. 1995, 227-236.Google Scholar

Copyright

© Ihlenfeldt; licensee BioMed Central Ltd. 2012

This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.