Similarity of molecular descriptors: The equivalence of Zagreb indices and walk counts

Research output: Journal contributionsJournal articlesResearchpeer-review


The similarity of 608 molecular descriptors (including topological and geometrical indices) is measured using correlation coefficients. The computations are based on a library of 10946 diverse compounds. As a result, the second Zagreb index M 2 and mwc (3), the molecular walk count of length 3, were found and proven to be affine dependent: mwc (3) = 2M 2.

Translated title of the contributionÄhnlichkeit von molekularen Deskriptoren: Die Äquivalenz von Zagreb-Indizes und Walk Counts
Original languageEnglish
JournalMATCH Communications in mathematical and in computer chemistry
Issue number1
Pages (from-to)163-176
Number of pages14
Publication statusPublished - 2005
Externally publishedYes