遗传算法在同分异构体生成中的应用研究

GENERATION OF ISOMERS OF ORGANIC MOLECULES USING GENETIC ALGORITHMS

研制了一种用遗传算法生成有机化合物同分异构体的程序ＩＳＯＧＥＮ，提出了新的用于表示分子结构的结构编码方案，这种结构编码非常简单且具有唯一性。结果表明遗传算法可望成为有机化合物同分异构体产生的一条新途径。

A program of genetic algorithms ISOGEN is developed in this paper,for generating isomeric structures of an organic compound when the molecular formula is given.A new structure notation is proposed to represent the molecular structures also. The notation is simple and of uniqueness. The results show that the genetic algorithms can be a new way for the molecular isomer generation.