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 -