Computer-aided investigation of reaction path synthesis



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Many industrial researchers would like to have the capability of outlining the various alternative routes a process could take. The current project has attempted to fulfill this need. Future efforts should build on this for the system to evolve to its final desired capability of prescribing the exact conditions for specified processes. At the outset, we were drawn to the efforts by chemists to synthesize organic compounds using the computer. Chapters 1 and 2 describe such efforts, while our own system is described in Chapter 3. The choice of representation of molecules affects the types of manipulations that can be performed on them. Our representation was chosen to maximize such manipulations. Chapter 4 describes the algorithms necessary for the encoding and recognition of molecules while Chapter 5 deals with the manipulations themselves. Chapter 6 contains a detailed description of the system including the logic used in each subprogram. We conclude with Chapter 7 where we discuss the results and point to future refinements needed to augment the system. [...]