Explore
Home 
Literature 
Links 
Posts 
Molecules 
Blogs 
Zeitgeist 
Markup Help 
News 
Everything Papers Books
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.

Posts

We got a winner! Crabtree just published the paper An Open-Source Java Platform for Automated Reaction Mapping (doi:10.1021/ci100061d), and is, according to Web of Science, the 100th paper to cite the CDK 2003 paper (doi:10.1021/ci025584y)! The paper uses the...