Title

An open-source java platform for automated reaction mapping

Document Type

Article

Publication Date

9-27-2010

Abstract

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. © 2010 American Chemical Society.

Publication Title

Journal of Chemical Information and Modeling

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