An Open-Source Java Platform for Automated Reaction Mapping

This article presents software applications that have been built upon a modular, open-source, reaction mapping library that can be used in both cheminformatics and bioinformatics research. We first describe the theoretical underpinnings and modular architecture of the core software library. We then...

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Bibliographic Details
Published in:Journal of chemical information and modeling 2010-09, Vol.50 (9), p.1751-1756
Main Authors: Crabtree, John D, Mehta, Dinesh P, Kouri, Tina M
Format: Article
Language:English
Subjects:
Applied sciences
Bioinformatics
Biological and medical sciences
Computer science
control theory
systems
Exact sciences and technology
Fundamental and applied biological sciences. Psychology
General aspects
Mapping
Mathematics in biology. Statistical analysis. Models. Metrology. Data processing in biology (general aspects)
Molecular chemistry
Molecules
Open source software
Programming languages
Software
Software Description
Software engineering
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Summary:This article presents software applications that have been built upon a modular, open-source, reaction mapping library that can be used in both cheminformatics and bioinformatics research. We first describe the theoretical underpinnings and modular architecture of the core software library. We then describe two applications that have been built upon that core. The first is a generic reaction viewer and mapper, and the second classifies reactions according to rules that can be modified by end users with little or no programming skills.
ISSN:1549-9596
1549-960X
DOI:10.1021/ci100061d