Author/Authors :
GHORBANI، MODJTABA نويسنده , , ZAEEMBASHI، ALI نويسنده Department of Mathematics, Faculty of Science, Shahid Rajaee Teacher Training University, Tehran, 16785-136, I. R. Iran , , SHAHREZAEI، MOHSEN نويسنده Department of Mathematics, Faculty of Science, Imam Hossein University, Tehran, I.R. Iran , , TABATABAEI ADNANI، AMIR نويسنده Department of Statistics, Tehran North Branch, Islamic Azad University, Tehran, I. R. Iran ,
Abstract :
ضروري است تا گروه خودريختي هاي يك گراف شيميايي با كمك كامپيوتر توليد شود. يك گراف اقليدسي وابسته به يك مولكول توسط يك گراف وزن دار با ماتريس مجاورت M=?dij? كه i?j و dij فاصله اقليدسي بين هسته i و j مي باشد؛ توصيف مي شود. در اين ماتريس، امكان دارد كه وزن هاي متفاوتي براي فاصله بين هسته ها معرفي شود. بالابان تعدادي گراف هاي غول آسا معرفي كرد و سپس شاخص پيچيدگي آنها را محاسبه كرد
Abstract :
It is necessary to generate the automorphism group of a chemical graph in computer-aided
structure elucidation. An Euclidean graph associated with a molecule is defined by a weighted
graph with adjacency matrix M = [dij], where for i?j, dij is the Euclidean distance between the
nuclei i and j. In this matrix dii can be taken as zero if all the nuclei are equivalent. Otherwise,
one may introduce different weights for distinct nuclei. A.T. Balaban introduced some
monster graphs and then M. Randic computed complexity indices of them (see A.T. Balaban,
Rev. Roum. Chim. 18(1973) 841-853 and M. Randic, Croat. Chem. Acta 74(3)(2001) 683-
705). In this paper, we describe a simple method, by means of which it is possible to calculate
the automorphism group of weighted graphs.
