Walk counts, labyrinthicity, and complexity of acyclic and cyclic graphs and molecules.
Research output: Journal contributions › Journal articles › Research › peer-review
Standard
Walk counts, labyrinthicity, and complexity of acyclic and cyclic graphs and molecules. / Rücker, Gerta; Rücker, Christoph.
In: Journal of Chemical Information and Computer Sciences, Vol. 40, No. 1, 2000, p. 99-106.Research output: Journal contributions › Journal articles › Research › peer-review
Harvard
APA
Vancouver
Bibtex
}
RIS
TY - JOUR
T1 - Walk counts, labyrinthicity, and complexity of acyclic and cyclic graphs and molecules.
AU - Rücker, Gerta
AU - Rücker, Christoph
PY - 2000
Y1 - 2000
N2 - It is demonstrated how the complexity of a (molecular) graph can be quantified in terms of the walk counts, extremely easily obtained graph invariants that depend on size, branching, cyclicity, and edge and vertex weights (unsaturation, heteroatoms). The influence of symmetry is easily accounted for. The term labyrinthicity is proposed for what is measured by walk counts alone, neglecting symmetry. The total walk count and recently advanced measures of labyrinthicity or complexity are compared with respect to the ordering of structures and to the computational effort required to obtain numerical values.
AB - It is demonstrated how the complexity of a (molecular) graph can be quantified in terms of the walk counts, extremely easily obtained graph invariants that depend on size, branching, cyclicity, and edge and vertex weights (unsaturation, heteroatoms). The influence of symmetry is easily accounted for. The term labyrinthicity is proposed for what is measured by walk counts alone, neglecting symmetry. The total walk count and recently advanced measures of labyrinthicity or complexity are compared with respect to the ordering of structures and to the computational effort required to obtain numerical values.
KW - Chemistry
UR - http://www.scopus.com/inward/record.url?scp=0002525670&partnerID=8YFLogxK
U2 - 10.1021/ci9900579
DO - 10.1021/ci9900579
M3 - Journal articles
VL - 40
SP - 99
EP - 106
JO - Journal of Chemical Information and Modeling
JF - Journal of Chemical Information and Modeling
SN - 1549-9596
IS - 1
ER -