Graph-drawing algorithms geometries versus molecular mechanics in fullerenes

被引：8
|
作者：
Kaufman, M
Pisanski, T
Lukman, D
Borstnik, B
Graovac, A
机构：
[1] NATL INST CHEM,SL-1001 LJUBLJANA,SLOVENIA
[2] RUDJER BOSKOVIC INST,HR-11001 ZAGREB,CROATIA
来源：
CHEMICAL PHYSICS LETTERS | 1996年 / 259卷 / 3-4期
关键词：
D O I：
10.1016/0009-2614(96)00769-5
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
The algorithms of Kamada-Kawai (KK) and Fruchterman-Reingold (FR) have been recently generalized (Pisanski et al., Croat. Chem. Acta 68 (1995) 283) in order to draw molecular graphs in three-dimensional space. The quality of KK and FR geometries is studied here by comparing them with the molecular mechanics (MM) and the adjacency matrix eigenvectors (AME) algorithm geometries, In order to compare different layouts of the same molecule, an appropriate method has been developed. Its application to a series of experimentally detected fullerenes indicates that the KK, FR and AME algorithms are able to reproduce plausible molecular geometries.
引用
收藏
页码：420 / 424
页数：5
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