| 遗传算法用于化学结构图的同态研究 |
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| 引用本文： | 蔡文生,邵学广,潘忠孝. 遗传算法用于化学结构图的同态研究[J]. 高等学校化学学报, 1999, 20(1): 32-36 |
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| 作者姓名： | 蔡文生 邵学广 潘忠孝 |
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| 作者单位： | 中国科技大学, 合肥 230026 |
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| 基金项目： | 国家自然科学基金,中国科学院资助,教育部留学回国人员科研资助费资助 |
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| 摘 要： | 提出一种采用整数串编码和基于节点基因交换方式的遗传算法,并应用于化学结构图的同态研究.遗传算法在一组随机生成的表示目标结构与查询结构节点间映射关系的整数串中进行逐步优化,直到找出与查询结构匹配的映射,从而实现化学结构图的同态匹配,并实现多重匹配.
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| 关 键 词： | 遗传算法 同态匹配 子结构检索 |
| 收稿时间： | 1998-03-26 |
Study of Chemical Subgraph Isomorphism Using Genetic Algorithms |
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| CAI Wen-Sheng,SHAO Xue-Guang,PAN Zhong-Xiao. Study of Chemical Subgraph Isomorphism Using Genetic Algorithms[J]. Chemical Research In Chinese Universities, 1999, 20(1): 32-36 |
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| Authors: | CAI Wen-Sheng SHAO Xue-Guang PAN Zhong-Xiao |
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| Affiliation: | Department of Applied Chemistry, Department of Chemistry, University of Science&Technology of China, Hefei, 230026 |
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| Abstract: | Agenetic algorithm(GA) using integer coding and node based crossover method, and its application in studying The chemical subgraph isomorphism were described in this paper.Aninitial population of random chromosomes representing the mapping betweent arget structure and query structure nodes is evolved by The GA to better solutions until anoptimal solution, the correct mapping, is found.Both The chemical subgraph isomorphism and The multi subgraph isomorphism were implemented. |
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| Keywords: | Genetic algorithms Subg raph isomorphism Substructure searching |
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