Counts of all walks as atomic and molecular descriptors.
Publikation: Beiträge in Zeitschriften › Zeitschriftenaufsätze › Forschung › begutachtet
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Counts of all walks as atomic and molecular descriptors. / Rücker, Gerta; Rücker, Christoph.
in: Journal of Chemical Information and Computer Science, Jahrgang 33, Nr. 5, 01.09.1993, S. 683-695.Publikation: Beiträge in Zeitschriften › Zeitschriftenaufsätze › Forschung › begutachtet
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TY - JOUR
T1 - Counts of all walks as atomic and molecular descriptors.
AU - Rücker, Gerta
AU - Rücker, Christoph
PY - 1993/9/1
Y1 - 1993/9/1
N2 - A family of graph theoretical descriptors for atoms and for molecules is introduced: the counts of all walks of increasing length (all walks as opposed to self-returning walks and to paths). These descriptors, while extremely easily calculated by a Morgan-type summation procedure, exhibit high discriminating power among isomers and among structural situations of atoms. A systematic search for degeneracies is performed within tree graphs. The walk-based topological index twe (total walk count) is less degenerate than Balaban's J, and a code for graphs based on all walks seems to be more discriminating than Trinajstić's OSC (ordered structural code). The new descriptors are successfully used as alternative variables in the description of 13C NMR data for usual and highly branched alkanes.
AB - A family of graph theoretical descriptors for atoms and for molecules is introduced: the counts of all walks of increasing length (all walks as opposed to self-returning walks and to paths). These descriptors, while extremely easily calculated by a Morgan-type summation procedure, exhibit high discriminating power among isomers and among structural situations of atoms. A systematic search for degeneracies is performed within tree graphs. The walk-based topological index twe (total walk count) is less degenerate than Balaban's J, and a code for graphs based on all walks seems to be more discriminating than Trinajstić's OSC (ordered structural code). The new descriptors are successfully used as alternative variables in the description of 13C NMR data for usual and highly branched alkanes.
KW - Chemistry
UR - http://www.scopus.com/inward/record.url?scp=0027658970&partnerID=8YFLogxK
UR - https://www.mendeley.com/catalogue/55995549-0c9e-32eb-9d61-684100e0f125/
U2 - 10.1021/ci00015a005
DO - 10.1021/ci00015a005
M3 - Journal articles
VL - 33
SP - 683
EP - 695
JO - Journal of Chemical Information and Computer Sciences
JF - Journal of Chemical Information and Computer Sciences
SN - 0095-2338
IS - 5
ER -