Graph transforms for modeling chemical reaction pathways Yegnarayanan V.1, Wadhwa Gulshan2,* 1Senior Member IEEE & Senior Professor, Department of Mathematics, Velammal Engineering College, Chennai-600 066 2Joint Director, Department of Bio-Technology, Ministry of Science and Technology, New Delhi-110 003. *Corresponding Author: Gulshan Wadhwa, Email: gulshan.dbt@nic.in
Online published on 25 April, 2013. Abstract In this paper we discuss some general graph-theoretic formalism analogous to the chemical concepts of reactions and kits of reaction rules. We believe that this mathematical formalism may lead to improvements in Computer-assisted Organic Synthesis. Further we indicate that hypergraphs and its structure can be used to model the chemical reaction network. Top Keywords Graphs, Chemical Reaction Network, Metadigraphs, Hypergraphs, Stochastic Graph Transformation. Top |