Graph-drawing algorithms geometries versus molecular mechanics in fullereness (CROSBI ID 85722)
Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija
Podaci o odgovornosti
Kaufman, M. ; Pisanski, Tomaž ; Lukman, D. ; Borštnik, B. ; Graovac, Ante
engleski
Graph-drawing algorithms geometries versus molecular mechanics in fullereness
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.
Kamada-Kawai ; Fruchterman-Reingold ; molecular graphs
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
nije evidentirano
Podaci o izdanju
259 (3-4)
1996.
420-424
objavljeno
0009-2614
1873-4448
10.1016/0009-2614(96)00769-5