TY - JOUR

T1 - Symmetry-aided computation of the detour matrix and the detour index

AU - Rücker, Gerta

AU - Rücker, Christoph

PY - 1998/6/16

Y1 - 1998/6/16

N2 - A computer program for calculating the graph-theoretical detour matrix is introduced, which uses the topological symmetry of a graph to minimize path-tracing. The high performance of the program allows one to treat graphs of the complexity of fullerenes (e.g., C 60). A more logical definition of the detour matrix and the detour index ω than is presently in use is proposed. Index ω is probed as a descriptor for boiling points of acyclic and cyclic alkanes. The detour index in combination with the Wiener index W is more useful than Hosoya's Z index for regression of the boiling points of a large sample of compounds containing all acyclic and cyclic alkanes with known boiling points from methane up to polycyclic octanes.

AB - A computer program for calculating the graph-theoretical detour matrix is introduced, which uses the topological symmetry of a graph to minimize path-tracing. The high performance of the program allows one to treat graphs of the complexity of fullerenes (e.g., C 60). A more logical definition of the detour matrix and the detour index ω than is presently in use is proposed. Index ω is probed as a descriptor for boiling points of acyclic and cyclic alkanes. The detour index in combination with the Wiener index W is more useful than Hosoya's Z index for regression of the boiling points of a large sample of compounds containing all acyclic and cyclic alkanes with known boiling points from methane up to polycyclic octanes.

KW - Chemistry

UR - http://www.scopus.com/inward/record.url?scp=0000684553&partnerID=8YFLogxK

U2 - 10.1021/ci980024d

DO - 10.1021/ci980024d

M3 - Journal articles

VL - 38

SP - 710

EP - 714

JO - Journal of Chemical Information and Computer Sciences

JF - Journal of Chemical Information and Computer Sciences

SN - 0095-2338

IS - 4

ER -