Construction of the Isomers for Organic Compounds Based on Graph Grammars

Abstract

There is a type of isomerism in organic chemistry, in which the number of isomers is exponentially increasing when the number of carbon atoms becomes large. This paper proposes a method by employing the theory of graph grammars with designing some production rules to derive the isomers of the organic compounds that are only consist of carbon and hydrogen atoms. In addition, the method also optimizes and extends the rules to construct a carbon framework for the isomers of the organic compounds that are consist of not only carbons and hydrogen atoms. When the carbon framework is determined, it is easy to construct the isomers by joining other atoms to the framework. Finally, the paper introduces the design of related softwares, which can construct the isomers automatically from the basic structure of the given organic compounds and record the parsing process.