An algorithm for construction of the molecular distance matrix

A simple computer‐oriented method is presented for constructing the (molecular) distance matrix. The distance matrix considered is the graph‐theoretical (topological) distance matrix.

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Bibliographische Detailangaben
Veröffentlicht in:	Journal of computational chemistry 1987-03, Vol.8 (2), p.170-173
Hauptverfasser:	Müller, W. R., Szymanski, K., Knop, J. V., Trinajstić, N.
Format:	Artikel
Sprache:	eng
Schlagworte:	Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics
Online-Zugang:	Volltext
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Beschreibung
Zusammenfassung:	A simple computer‐oriented method is presented for constructing the (molecular) distance matrix. The distance matrix considered is the graph‐theoretical (topological) distance matrix.
ISSN:	0192-8651 1096-987X
DOI:	10.1002/jcc.540080209