Computer perception of constitutional (topological) symmetry: TOPSYM, a fast algorithm for partitioning atoms and pairwise relations among atoms into equivalence classes.
Publikation: Beiträge in Zeitschriften › Zeitschriftenaufsätze › Forschung › begutachtet
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in: Journal of Chemical Information and Computer Sciences, Jahrgang 30, Nr. 2, 01.05.1990, S. 187-191.
Publikation: Beiträge in Zeitschriften › Zeitschriftenaufsätze › Forschung › begutachtet
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TY - JOUR
T1 - Computer perception of constitutional (topological) symmetry:
T2 - TOPSYM, a fast algorithm for partitioning atoms and pairwise relations among atoms into equivalence classes.
AU - Rücker, Gerta
AU - Rücker, Christoph
PY - 1990/5/1
Y1 - 1990/5/1
N2 - 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.
AB - 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.
KW - Chemistry
UR - http://www.scopus.com/inward/record.url?scp=0001239798&partnerID=8YFLogxK
UR - https://www.mendeley.com/catalogue/1d4dc5c5-a6bb-3f74-b8e9-5abf1719cc78/
U2 - 10.1021/ci00066a017
DO - 10.1021/ci00066a017
M3 - Journal articles
VL - 30
SP - 187
EP - 191
JO - Journal of Chemical Information and Computer Sciences
JF - Journal of Chemical Information and Computer Sciences
SN - 0095-2338
IS - 2
ER -