Enumeration of reaction types applied to 5- and 7-membered rings

Abstract

The enumeration of organic reactions and the evalution of their possibilities are important to comprehend the scope of organic reactions. This problem can be treated by a computer of high speed and of large free memory. By representing organic reactions as Imaginary Transition Structures (ITS), we can extract structural information and reaction type information in an effective way. In this study, we use an algorithmic combinatorial analysis through a computer and enumerate unique reaction graphs which form 5- and 7- membered ITS rings. Resultant unique reaction graphs are stored as EPS files. As a result, we can enumerate reaction graphs with considering valences, although this type of enumeration is impossible in the mathematical combinatorial analysis.