Computer analysis of the graphs of complex chemical reactions

摘要

The aim of this work is to develop methods for the computer analysis of graphs corresponding to the mechanisms of complex chemical reactions. Software has been developed for the determination of basic paths and overall equations on the graph of the mechanism of a complex chemical reaction. The main stages of program construction with the use of a search algorithm for the basis of complex chemical reaction routes based on information on the graph node indices of the reaction mechanism is described.