COMPUTER-GENERATED REACTION MODELING - DECOMPOSITION AND ENCODING ALGORITHMS FOR DETERMINING SPECIES UNIQUENESS

The concept of computer generated reaction modelling was broadened thr ough the development of a general planar graph algorithm for determina tion of isomorphism. The previous capability was limited by its inabil ity to determine the uniqueness of ring-containing species unambiguous ly, restricting the application of automatic network generation to non -cyclic species or cyclic species where the ring was not involved in t he chemical transformation. In this work, the systematic identificatio n of both noncyclic and cyclic species was carried out by constructing the structurally explicit decomposition tree, an assembly of the bico nnected components of the graph, from which a graph invariant unique s tring code was obtained by iteratively encoding and ordering the subtr ees of the decomposition tree. A lexicographical comparison of the uni que string code of the candidate species with the string codes of all previously generated species with the same empirical formula allowed u nambiguous determination of species uniqueness.