| 摘要 |
PURPOSE: To provide a compound-analyzing method and system therefor capable of efficiently obtaining the stable structural formula of a compound by using a genetic algorithm. CONSTITUTION: First, plural chromosomes corresponding to the chemically stable atomic configuration are produced with data for the structure of the compound as genetic information (step S1). Secondly, duplication of atoms and bonds in the structures expressed by the respective chromosomes are checked (step S2). Thirdly, the genetic information of two chromosomes are mutually compared to eliminate the chromosome with the higher similarity (step S3), the remaining chromosome is subjectted to crossing operation. And the structure expressed by the chromosome is divided into plural substructures (step S4), the stain energies of the respective substructures are calculated (step S5), a mutation is induced in a gene with the substructure having the highest strain energy (step S6). Thereby, searching operation of the most stable three- dimensional structural formula of the compound is rendered efficient. |
