A METHOD TO EVALUATE THE SACHS FORMULA

A rule-based method for evaluating the Sachs formula is introduced. Fo r simple molecules, such as linear chains and monocycles, the Sachs fo rmula can be evaluated by directly using the rules. For complex molecu lar systems, the Sachs formula can be evaluated by first breaking up t he molecule into constituent pieces of sufficient simplicity so that d ata for them are available in the data base and then constructing the molecule from the known data by adding all pieces together, one at a t ime, via a series of binary rules. The method changes the way of evalu ating the Sachs formula from a trial-and-error-type numerical search t o a purely algebraic manipulation and thus tremendously reduces the co mputing times. (C) 1997 John Wiley & Sons, Inc.