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

Publikation: Beiträge in ZeitschriftenZeitschriftenaufsätzeForschungbegutachtet

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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.

OriginalspracheEnglisch
ZeitschriftJournal of Chemical Information and Computer Sciences
Jahrgang30
Ausgabenummer2
Seiten (von - bis)187-191
Anzahl der Seiten5
ISSN0095-2338
DOIs
PublikationsstatusErschienen - 01.05.1990
Extern publiziertJa

DOI