An algorithm for construction of the molecular distance matrix

1987/03/01 by Wolfgang Müller, K. Szymański, J. V. Knop +1 · 64 citations
Computer Science · Mathematics · Chemistry · #Computational Drug Discovery Methods #Graph theory and applications #Molecular spectroscopy and chirality #Algorithm #Matrix (chemical analysis) #Computer science #Chemistry

paper · doi:10.1002/jcc.540080209

published in Journal of Computational Chemistry 8(2), 170-173 (Wiley)

openalex publication_date 1987/03/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/06/24

Abstract

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

Citations

• Determination of the Wiener molecular branching index for the general tree
• A fast algorithm for calculation of the distance matrix of a molecule

Cited by

• How to compute the Wiener index of a graph
• Wiener index [wikipedia]