Progress on an open source computer-assisted structure elucidation suite (SENECA)
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KeywordsGenetic Algorithm Structure Generator Simulated Annealing Open Source Large Space
We suggested and developed various components for Computer-Assisted Structure Elucidation (CASE) over the years [1, 2]. Our current goal is to integrate these into an easy to use and efficient platform for end users, called SENECA. This is based on Bioclipse , an integrated software suite for chemo- and bioinformatics providing plugins for file handling and visualisation of compounds and spectra.
The SENECA feature currently comprises the following components and algorithms:
• A deterministic structure generator suitable for small chemical spaces.
• Simulated Annealing and Genetic Algorithm for random structure walks in large spaces.
Simulation of 13C NMR spectra for ranking results.
SENECA is a Bioclipse feature, available via the update site at http://www.ebi.ac.uk/steinbeck-srv/speclipse/net.bioclipse.seneca-updatesite/.
- 1.Steinbeck C, Krause S, Kuhn S: NMRShiftDB - Constructing a free chemical information system with open-source components. Journal of Chemical Information and Computer Sciences. 2003, 43: 1733-1739.Google Scholar
This article is published under license to BioMed Central Ltd.