On ordering of folded structures

M. Randić, M. Vračko, M. Novič, S. C. Basak

Research output: Contribution to journalArticlepeer-review

25 Scopus citations

Abstract

We consider partial ordering of folded structures using several numerical techniques that have been developed previously. In particular we consider a set of folded chains of equal length superimposed on the Cartesian coordinate grid, their coding and subsequent ordering. For linear structures we propose different codes which are used to derive partial orders for structures. Structure labels in partial orders obtained are subsequently replaced by numerical parameters of individual structures in order to see if there is some regularity in numerical data. In particular we considered regularities for the leading eigenvalues of the D/D matrices and the leading eigenvalues of the line-adjacency matrices selected folded curves. We have also illustrated use of partial order in structure-property activity-relationships.

Original languageEnglish (US)
Pages (from-to)181-231
Number of pages51
JournalMatch
Volume42
StatePublished - Dec 1 2000

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