Symbolic computing on reaction pathways

Abstract

This paper overviews the design and current status of the mechem system of programs, which automates partially the elucidation of chemical reaction pathways of up to moderate complexity. The system addresses most aspects of pathway elucidation, with special attention to the formation of initial hypotheses. No chemical databases are used; the sources of power instead are first, novel algorithms for reasoning about pathways, and second, experimental data on the reaction to be studied. The performance of the system is illustrated on data from the liquid-phase oxidation of propane. Some by-products of the system design have contributed to chemistry knowledge. The file mechem.lsp is included on disk in this issue as a sample of the lisp functions used in mechem.