Figure 1

Evolutionary algorithm scheme for CASE. Evolution starts with an initial population of 16 individuals. The initial population is seeded by mutating the single random structure generated from the molecular formula. The population is evaluated for termination criteria, i.e. maximum fitness, maximum allowed runtime, maximum allowed generations, or maximum allowed generations with no improvement. Evolution continues until any one of the above conditions is met. The population is doubled by mutating every individual before fitness is evaluated. After fitness evaluation, the fittest ones are promoted to the next generation by round-robin tournaments selection. Once one of the termination conditions is met, the solution set is reported.