Counts of all walks as atomic and molecular descriptors.

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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, Vol. 33, No. 5, 01.09.1993, p. 683-695.

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@article{974f177718994b82b4e58cf3d1d6ace6,
title = "Counts of all walks as atomic and molecular descriptors.",
abstract = "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 Trinajsti{\'c}'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.",
keywords = "Chemistry",
author = "Gerta R{\"u}cker and Christoph R{\"u}cker",
year = "1993",
month = sep,
day = "1",
doi = "10.1021/ci00015a005",
language = "English",
volume = "33",
pages = "683--695",
journal = "Journal of Chemical Information and Computer Science",
issn = "1520-5142",
publisher = "American Chemical Society",
number = "5",

}

RIS

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 Science

JF - Journal of Chemical Information and Computer Science

SN - 1520-5142

IS - 5

ER -

DOI