ABSTRACT

This chapter introduces the principle of conservation of structural aspect as a guiding principle in depicting how chemical equations. The principle of conservation of structural aspect states that the picture of the structure of a reaction product appearing in a balanced chemical equation has the same aspect as the picture of the structure of its progenitor substrate. For any chemical reaction, a reaction mechanism is a series of sequential steps, often called elementary steps, that describe the sequence of bond making and bond breaking events that occur between the initial reactant structures and the final product structures. The Tanimoto index is a pairwise similarity score that compares the number of common and uncommon highlighted target forming bonds between two target bond maps for the same chemical structure. Each target bond map corresponds to a given synthesis plan and highlights the set of target forming bonds made.