Rule Input Network Generator

Abstract

RING is an automated reaction network generation and analysis tool that outputs reaction networks for complex reactive systems from user-defined inputs of initial reactants and chemical reaction rules. RING also takes user-provided post-processing instructions to analyze the topology of the generated network; possible post-processing instructions include: reaction pathway queries to isolate routes from defined reactants to products, lumping instructions to group functionally equivalent species (e.g. isomers) for network reduction, and mechanism queries to establish sequences of elementary steps describing the overall transformations of reactants to products.