从IUPAC名称生成be矩阵的三遍算法

Sourav Mandal, Somnath Pal
{"title":"从IUPAC名称生成be矩阵的三遍算法","authors":"Sourav Mandal, Somnath Pal","doi":"10.4018/ijcce.2013070103","DOIUrl":null,"url":null,"abstract":"One of the basic needs of chemoinformatics is to represents chemical compounds graphically in computer. Among several matrix representations of chemical graphs, BE-Matrix is one of the popular choices to represent molecules. There are several line notations available to input a chemical graph. Although several algorithms exist to convert from different line notations to suitable computer representations but using IUPAC Name, a line notation, to give input to the computer is not a popular method, because of the lack of suitable algorithm from IUPAC names to BE-Matrix or its variants. However, each and every chemist is familiar with IUPAC names, and therefore it calls for development of a suitable algorithm for such purpose. In this paper a three-pass algorithm for generating BE-Matrix from IUPAC name have been proposed and illustrated with suitable examples. The third pass of the algorithm can independently be used to convert from symbolic chemical names of any compound to BE-Matrix, thus making task of a chemist much simpler.","PeriodicalId":132974,"journal":{"name":"Int. J. Chemoinformatics Chem. Eng.","volume":"29 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2013-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"4","resultStr":"{\"title\":\"A Three-Pass Algorithm for Generation of BE-Matrices from IUPAC Names\",\"authors\":\"Sourav Mandal, Somnath Pal\",\"doi\":\"10.4018/ijcce.2013070103\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"One of the basic needs of chemoinformatics is to represents chemical compounds graphically in computer. Among several matrix representations of chemical graphs, BE-Matrix is one of the popular choices to represent molecules. There are several line notations available to input a chemical graph. Although several algorithms exist to convert from different line notations to suitable computer representations but using IUPAC Name, a line notation, to give input to the computer is not a popular method, because of the lack of suitable algorithm from IUPAC names to BE-Matrix or its variants. However, each and every chemist is familiar with IUPAC names, and therefore it calls for development of a suitable algorithm for such purpose. In this paper a three-pass algorithm for generating BE-Matrix from IUPAC name have been proposed and illustrated with suitable examples. The third pass of the algorithm can independently be used to convert from symbolic chemical names of any compound to BE-Matrix, thus making task of a chemist much simpler.\",\"PeriodicalId\":132974,\"journal\":{\"name\":\"Int. J. Chemoinformatics Chem. Eng.\",\"volume\":\"29 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2013-07-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"4\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Int. J. Chemoinformatics Chem. Eng.\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.4018/ijcce.2013070103\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Int. J. Chemoinformatics Chem. Eng.","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.4018/ijcce.2013070103","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 4

摘要

化学信息学的基本需求之一是用计算机图形化表示化合物。在化学图的几种矩阵表示中,BE-Matrix是表示分子的常用方法之一。有几种线条符号可用于输入化学图。虽然有几种算法可以将不同的行表示法转换为合适的计算机表示,但使用IUPAC名称(一种行表示法)向计算机输入并不是一种流行的方法,因为缺乏从IUPAC名称转换为BE-Matrix或其变体的合适算法。然而,每个化学家都熟悉IUPAC的名称,因此需要为此目的开发合适的算法。本文提出了一种由IUPAC名称生成BE-Matrix的三遍算法,并给出了相应的实例说明。该算法的第三步可以独立地将任何化合物的符号化学名称转换为be - matrix,从而使化学家的任务更加简单。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
A Three-Pass Algorithm for Generation of BE-Matrices from IUPAC Names
One of the basic needs of chemoinformatics is to represents chemical compounds graphically in computer. Among several matrix representations of chemical graphs, BE-Matrix is one of the popular choices to represent molecules. There are several line notations available to input a chemical graph. Although several algorithms exist to convert from different line notations to suitable computer representations but using IUPAC Name, a line notation, to give input to the computer is not a popular method, because of the lack of suitable algorithm from IUPAC names to BE-Matrix or its variants. However, each and every chemist is familiar with IUPAC names, and therefore it calls for development of a suitable algorithm for such purpose. In this paper a three-pass algorithm for generating BE-Matrix from IUPAC name have been proposed and illustrated with suitable examples. The third pass of the algorithm can independently be used to convert from symbolic chemical names of any compound to BE-Matrix, thus making task of a chemist much simpler.
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
来源期刊
自引率
0.00%
发文量
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信