Izvorni znanstveni članak

NiceGraph Program and its Applications in Chemistry

Tomaž Pisanski ; IMFM /TC8, University of Ljubljana, Jadranska c. 19, 81-61111 Ljubljana, Slovenia
Bor Plestenjak ; MFM /TC8, University of Ljubljana, Jadranska c. 19, 81-61111 Ljubljana, Slovenia
Ante Graovac ; MARS, Texas A&M University at Galveston, Galveston, Texas 77553-1675, USA

Sažetak

Recently, the problem of drawing graphs has become a hot subject in
mathematical and computer sciences. In the present paper, two of the
graph drawing algorithms, namely those of Kamada-Kawai and Fruchterman- Reingold, are for the first time applied to chemistry in their original two dimensional (2D) versions as well as in their generalized three dimensional (3D)version developed by us. In addition, the algorithm based on the adjacency matrix eigenvectors has been also tested. All three algorithms in their 2D and 3D versions have been tested on a series of molecules, especially on fullerenes and toroidal pure carbon cages, the so-called torusenes. The conforrnations obtained offer a rather good guess of starting geometries for more sophisticated methods. The drawings obtained by the Fruchterman-Reingold algorithm are superior to those generated by the Kamada-Kawai algorithm. In addition, all molecular graphs studied have also been represented by the so-called Schlegel diagrams for whose generation a novel algorithm was developed. Schlegel diagrams are important for identifying and analyzing
the topological properties of large spatial carbon clusters.

Ključne riječi

Hrčak ID:

176566

URI

https://hrcak.srce.hr/176566

Datum izdavanja:

1.2.1995.

Posjeta: 1.049 *