ESESOC的自同构群研究

Computers & chemistry Pub Date : 2002-01-01 DOI:10.1016/S0097-8485(01)00089-4

Jun-Feng Hao, Lu Xu

{"title":"ESESOC的自同构群研究","authors":"Jun-Feng Hao, Lu Xu","doi":"10.1016/S0097-8485(01)00089-4","DOIUrl":null,"url":null,"abstract":"<div><p>It is necessary to generate the automorphism group of a chemical graph in computer-aided structure elucidation. In this paper, an algorithm was developed by the all-paths topological symmetry algorithm to build the automorphism group of a chemical graph. A comparison of several topological symmetry algorithms reveals that the all-paths algorithm (APA) could yield the correct class of a chemical graph. It lays a foundation for the ESESOC system in computer-aided structure elucidation.</p></div>","PeriodicalId":79331,"journal":{"name":"Computers & chemistry","volume":"26 2","pages":"Pages 119-123"},"PeriodicalIF":0.0000,"publicationDate":"2002-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/S0097-8485(01)00089-4","citationCount":"3","resultStr":"{\"title\":\"The study on automorphism group of ESESOC\",\"authors\":\"Jun-Feng Hao, Lu Xu\",\"doi\":\"10.1016/S0097-8485(01)00089-4\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>It is necessary to generate the automorphism group of a chemical graph in computer-aided structure elucidation. In this paper, an algorithm was developed by the all-paths topological symmetry algorithm to build the automorphism group of a chemical graph. A comparison of several topological symmetry algorithms reveals that the all-paths algorithm (APA) could yield the correct class of a chemical graph. It lays a foundation for the ESESOC system in computer-aided structure elucidation.</p></div>\",\"PeriodicalId\":79331,\"journal\":{\"name\":\"Computers & chemistry\",\"volume\":\"26 2\",\"pages\":\"Pages 119-123\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2002-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/S0097-8485(01)00089-4\",\"citationCount\":\"3\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computers & chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0097848501000894\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computers & chemistry","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0097848501000894","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}

引用次数: 3

摘要

在计算机辅助结构解析中，化学图的自同构群的生成是必要的。本文利用全路径拓扑对称算法，提出了一种构造化学图自同构群的算法。通过对几种拓扑对称算法的比较，表明全路径算法(APA)可以得到正确的化学图的类别。为ESESOC系统在计算机辅助结构解析中的应用奠定了基础。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文

微信好友朋友圈 QQ好友复制链接

本刊更多论文

The study on automorphism group of ESESOC

It is necessary to generate the automorphism group of a chemical graph in computer-aided structure elucidation. In this paper, an algorithm was developed by the all-paths topological symmetry algorithm to build the automorphism group of a chemical graph. A comparison of several topological symmetry algorithms reveals that the all-paths algorithm (APA) could yield the correct class of a chemical graph. It lays a foundation for the ESESOC system in computer-aided structure elucidation.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助