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RING is an automated reaction network generation and analysis tool. RING takes in as inputs initial reactants and reaction rules of a chemical system to generate the reaction network of that system exhaustively. Further, RING also takes in as input post-processing instruction to analyze, topologically, the generated network. Post-processing instructions include: (a) reaction pathway queries to get pathways from reactants to specified products, (b) lumping of isomers in the network that are functionally equivalent so as to reduce the size of the network, and (c) mechanism queries to get the overall transformation of the initial reactants to form a final product. The inputs are written in a reaction language that translates the instructions into internal representations that allow for exhaustive enumeration of all possible reactions. The outputs are a list of species and reactions that constitute the generated network, as well as analysis results carried out as a post-processing step. The figure below shows the structure, inputs, and outputs of RING.
RING has been applied in two broad classes of problems:
1. Analysis of complex reaction systems - For systems that are complex, we can use RING to analyze the transformations that exist in the network by using either experimental or computational data.
2. Identification of synthetic routes to desired products - RING can be used to find out all possible synthetic routes to desired compounds from available chemicals using a known set of chemistry rules.
Keep checking the website for latest updates, and
feel free to contact Udit Gupta (email@example.com), Srinivas Rangarajan (firstname.lastname@example.org), Prof.
Prodromos Daoutidis (email@example.com) or Prof. Aditya Bhan
(firstname.lastname@example.org) with questions, suggestions, bugs, etc.
We appreciate your interest in this work and hope you find RING valuable in your research.
Financial support from Financial support from the Initiative for Renewable Energy (Large Grant: RL-0004-09) at the University of Minnesota, the National Science Foundation Emerging Frontiers in Research and Innovation program, grant # 0937706 is gratefully acknowledged. Aditya Bhan was supported as part of the Catalysis Center for Energy Innovation, an Energy Frontier Research Center funded by the US Department of Energy, Office of Science, Office of Basic Energy Sciences under Award number DE-SC0001004. The reaction language interface of RING was developed in collaboration with Prof. Eric Van Wyk and Ted Kaminski, Department of Computer Science & Engineering at the University of Minnesota, using the tools SILVER and COPPER developed in the MELT group.