An effective topological symmetry perception and unique numbering algorithm

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	An effective topological symmetry perception and unique numbering algorithm
	Ou YZ(欧阳政) ; Yuan SG(袁身刚) ; Josef Brandt ; Zheng CZ(郑崇直)
刊名	J. Chem. Inf. Comput. Sci.
	1999
卷号	39 页码:299-303
ISSN号	0095-2338
其他题名	一种高效的拓扑对称性识别和唯一编号算法
通讯作者	袁身刚
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.
学科主题	计算机化学与化学信息学
收录类别	SCI
原文出处	http://dx.doi.org/10.1021/ci9800918
语种	英语
WOS记录号	WOS:000079458100021
公开日期	2013-02-26
内容类型	期刊论文
源URL	[http://202.127.28.38/handle/331003/20533]
专题	上海有机化学研究所_计算机化学与化学信息学研究室
推荐引用方式 GB/T 7714	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.
APA	欧阳政,袁身刚,Josef Brandt,&郑崇直.(1999).An effective topological symmetry perception and unique numbering algorithm.J. Chem. Inf. Comput. Sci.,39,299-303.
MLA	欧阳政,et al."An effective topological symmetry perception and unique numbering algorithm".J. Chem. Inf. Comput. Sci. 39(1999):299-303.