COMPUTER-ASSISTED STRUCTURE GENERATION FROM A GROSS FORMULA .3. ALLEVIATION OF THE COMBINATORIAL PROBLEM

The problem of generation of an exorbitant number of combinatorial operations in the process of isomer enumeration is discussed. The origins of the duplicated structures (isomorphic in the graph-theoretical sense) are examined. A novel approach leading to a substantial reduction of the redundant combinatorial operations is described. Two interrelated schemes: Hierarchical Saturation with Equivalent Saturating Valences (HSESV) and Hierarchical Selection of Saturation Sites (HSSS) are developed and their efficiency is illustrated. Various ways of employment of the available structural and spectral information for alleviation of the combinatorial problem are discussed. © 1990, American Chemical Society. All rights reserved.