GENERATION AND DISPLAY OF CHEMICAL STRUCTURES BY GENETIC ALGORITHMS

A genetic algorithm (GA) is described for generating isomeric structures of a molecule given a molecular formula and information about allowed bonding of atoms. Bonds are represented by tuples of the bonded atoms. These are manipulated as the genes by a greedy procedure that attempts to maintain valid molecules. GAs that draw a molecule in two dimensions given bonding information are also demonstrated. The function to be minimised is optimum when bonded atoms are at one bond length distance from each other, and non-bonded atoms are as far apart as possible. The chromosome may be x, y coordinates or a series of angles that each atom makes with two previous atoms in a bonding list. The potential for use of GAs in three-dimensional structure determination is discussed.