62 research outputs found
An Efficient Algorithm for Enumerating Chordless Cycles and Chordless Paths
A chordless cycle (induced cycle) of a graph is a cycle without any
chord, meaning that there is no edge outside the cycle connecting two vertices
of the cycle. A chordless path is defined similarly. In this paper, we consider
the problems of enumerating chordless cycles/paths of a given graph
and propose algorithms taking time for each chordless cycle/path. In
the existing studies, the problems had not been deeply studied in the
theoretical computer science area, and no output polynomial time algorithm has
been proposed. Our experiments showed that the computation time of our
algorithms is constant per chordless cycle/path for non-dense random graphs and
real-world graphs. They also show that the number of chordless cycles is much
smaller than the number of cycles. We applied the algorithm to prediction of
NMR (Nuclear Magnetic Resonance) spectra, and increased the accuracy of the
prediction
GTI-space : the space of generalized topological indices
A new extension of the generalized topological indices (GTI) approach is carried out torepresent 'simple' and 'composite' topological indices (TIs) in an unified way. Thisapproach defines a GTI-space from which both simple and composite TIs represent particular subspaces. Accordingly, simple TIs such as Wiener, Balaban, Zagreb, Harary and Randićconnectivity indices are expressed by means of the same GTI representation introduced for composite TIs such as hyper-Wiener, molecular topological index (MTI), Gutman index andreverse MTI. Using GTI-space approach we easily identify mathematical relations between some composite and simple indices, such as the relationship between hyper-Wiener and Wiener index and the relation between MTI and first Zagreb index. The relation of the GTI space with the sub-structural cluster expansion of property/activity is also analysed and some routes for the applications of this approach to QSPR/QSAR are also given
Modes of rearrangements and reaction graphs for XeF6
Chemical graphs for the rearrangements of XeF6 are represented and discussed in terms of the corresponding Longuet-Higgins groups of this molecule. Some properties of these graphs are related to the previous permutational analysis of the XeF6 dynamics. © 1989.SCOPUS: ar.jinfo:eu-repo/semantics/publishe
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