Croatica Chemica Acta, Vol. 56 No. 3, 1983.
Original scientific paper
The Connection Between the Adjacency Matrix and the Boundary Code of Benzenoid Hydrocarbons
Jan V. Knop
; Computer Centre, The University of Dusseldorf, 4000 Dusseldorf, Federal Republic of Germany
Klaus Szymanski
; Computer Centre, The University of Dusseldorf, 4000 Dusseldorf, Federal Republic of Germany
Ganija Jashari
; The Rugjer Boskovic Institute, P.O.B. 1016, 41001 Zagreb, Croatia, Yugoslavia
Nenad Trinajstić
; The Rugjer Boskovic Institute, P.O.B. 1016, 41001 Zagreb, Croatia, Yugoslavia
Abstract
An algorithm for setting up adjacency matrices of benzenoid
hydrocarbons from their boundary sequences is detailed. A recipe
for computing the boundary code of a benzenoid structure from
its adjacency matrix is also given. Finally, an automatic procedure
is devised for computing approximate TRE values of benzenoids
from their boundary sequences via the Gutman-Petrovic formulae.
Keywords
Hrčak ID:
194212
URI
Publication date:
1.10.1983.
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