Computer perception of constitutional (topological) symmetry: TOPSYM, a fast algorithm for partitioning atoms and pairwise relations among atoms into equivalence classes.

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An algorithm for the perception of constitutional symmetry in molecules (graphs) is presented, which partitions not only atoms (vertices) but also all pairwise relations among skeleton atoms into equivalence classes. The method works without canonical numbering, essentially by raising the connectivity matrix of the arbitrarily numbered molecule (graph) to its second, third, etc. power and evaluating the entries in these higher order matrices.

Original languageEnglish
JournalJournal of Chemical Information and Computer Sciences
Volume30
Issue number2
Pages (from-to)187-191
Number of pages5
ISSN0095-2338
DOIs
Publication statusPublished - 01.05.1990
Externally publishedYes

DOI

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  1. Sarah Jagemann

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