中国科学院上海有机化学研究所机构知识库
Advanced  
SIOC OpenIR  > 计算机化学与化学信息学研究室  > 期刊论文
学科主题: 计算机化学与化学信息学
题名: An effective topological symmetry perception and unique numbering algorithm
其他题名: 一种高效的拓扑对称性识别和唯一编号算法
作者: Ou YZ(欧阳政) ; Yuan SG(袁身刚) ; Josef Brandt ; Zheng CZ(郑崇直)
通讯作者: 袁身刚
刊名: J. Chem. Inf. Comput. Sci.
发表日期: 1999
卷: 39, 页:299-303
收录类别: SCI
部门归属: 中国科学院上海有机化学研究所计算机化学与化学信息研究室; Institut fur Organische Chemie und Biochemie, Technische Universitat Munchen, Lichtenbergstr.
英文摘要: Determination of equivalence classes of atoms in molecules and the unique numbering for the molecular graphs are of major interest for many structure processing tasks and many programs have been reported for this purpose. Most of them were based on the use of graph invariants, but such methods reportedly failed to give correct partitioning for certain structures and the only theoretically rigorous method is based on atom-by atom matchings which was considered to be computationally impractical. In order to avoid the failures of partitioning and the time-consuming atom-by-atom matching, on the basis of a profound analysis on the mechanism of Morgan algorithm, this work proposed two improvements for the original morgan algorithm. The first improvement is to avoid the oscillatory behavior of Morgan algorithm. The second improvement referred to as single-beter Morgan algorithm, is to decompose the Morgan algorithm into single-vertex processing. By incorporating these improvements, an effective topological symmetry perception and unique numbering algorithms were devised. The high performance of these algorithms is demonstrated with some graphs that are difficult to partition.
语种: 英语
相关网址: 查看原文
WOS记录号: WOS:000079458100021
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sioc.ac.cn/handle/331003/20533
Appears in Collections:计算机化学与化学信息学研究室_期刊论文

Files in This Item: Download All
File Name/ File Size Content Type Version Access License
990159.pdf(420KB)----开放获取--View Download

Recommended Citation:
Ou YZ,Yuan SG,Josef Brandt,et al. An effective topological symmetry perception and unique numbering algorithm[J]. J. Chem. Inf. Comput. Sci.,1999,39:299-303.
Service
Recommend this item
Sava as my favorate item
Show this item's statistics
Export Endnote File
Google Scholar
Similar articles in Google Scholar
[欧阳政]'s Articles
[袁身刚]'s Articles
[Josef Brandt]'s Articles
CSDL cross search
Similar articles in CSDL Cross Search
[欧阳政]‘s Articles
[袁身刚]‘s Articles
[Josef Brandt]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
Add to CiteULike Add to Connotea Add to Del.icio.us Add to Digg Add to Reddit
文件名: 990159.pdf
格式: Adobe PDF
此文件暂不支持浏览
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace