1. //
  2. Start
  3. //
  4. Publications
  5. Symmetry-aided computation of the detour...
  6. Output formats
  7. //

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

Research output: Journal contributions › Journal articles › Research › peer-review

Standard

Symmetry-aided computation of the detour matrix and the detour index. / Rücker, Gerta; Rücker, Christoph.
In: Journal of Chemical Information and Computer Sciences, Vol. 38, No. 4, 16.06.1998, p. 710-714.

Research output: Journal contributions › Journal articles › Research › peer-review

Harvard

Rücker, G & Rücker, C 1998, 'Symmetry-aided computation of the detour matrix and the detour index', Journal of Chemical Information and Computer Sciences, vol. 38, no. 4, pp. 710-714. https://doi.org/10.1021/ci980024d

APA

Rücker, G., & Rücker, C. (1998). Symmetry-aided computation of the detour matrix and the detour index. Journal of Chemical Information and Computer Sciences, 38(4), 710-714. https://doi.org/10.1021/ci980024d

Vancouver

Rücker G, Rücker C. Symmetry-aided computation of the detour matrix and the detour index. Journal of Chemical Information and Computer Sciences. 1998 Jun 16;38(4):710-714. doi: 10.1021/ci980024d

Bibtex

@article{0b348d5793ce4379bd9df7b083d707d8,
title = "Symmetry-aided computation of the detour matrix and the detour index",
abstract = "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. ",
keywords = "Chemistry",
author = "Gerta R{\"u}cker and Christoph R{\"u}cker",
year = "1998",
month = jun,
day = "16",
doi = "10.1021/ci980024d",
language = "English",
volume = "38",
pages = "710--714",
journal = "Journal of Chemical Information and Computer Sciences",
issn = "0095-2338",
publisher = "American Chemical Society",
number = "4",

}

RIS

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 -

Related by journal

Computer perception of constitutional (topological) symmetry: TOPSYM, a fast algorithm for partitioning atoms and pairwise relations among atoms into equivalence classes.

Rücker, G. & Rücker, C., 01.05.1990, In: Journal of Chemical Information and Computer Sciences. 30, 2, p. 187-191 5 p.

Research output: Journal contributions › Journal articles › Research › peer-review

Counts of all walks as atomic and molecular descriptors.

Rücker, G. & Rücker, C., 01.09.1993, In: Journal of Chemical Information and Computer Science. 33, 5, p. 683-695 13 p.

Research output: Journal contributions › Journal articles › Research › peer-review

Isocodal and isospectral points, edges, and pairs in graphs and how to cope with them in computerized symmetry recognition

Rücker, G. & Rücker, C., 01.08.1991, In: Journal of Chemical Information and Computer Science. 31, 3, p. 422-427 6 p.

Research output: Journal contributions › Journal articles › Research › peer-review

Manual construction and mathematics- and computer-aided counting of stereoisomers. The example of oligoinositols

Rücker, C., Gugisch, R. & Kerber, A., 28.09.2004, In: Journal of Chemical Information and Computer Sciences. 44, 5, p. 1654-1665 12 p.

Research output: Journal contributions › Journal articles › Research › peer-review

Mathematical relation between extended connectivity and eigenvector coefficients.

Rücker, C. & Rücker, G., 01.05.1994, In: Journal of Chemical Information and Computer Science. 34, 3, p. 534-538 5 p.

Research output: Journal contributions › Journal articles › Research › peer-review

Other publications by the same author(s)

Are Si-C bonds cleaved by microorganisms? A critical review on biodegradation of methylsiloxanes

Rücker, C., Grabitz, E. & Kümmerer, K., 01.04.2023, In: Chemosphere. 321, 137858.

Research output: Journal contributions › Journal articles › Research › peer-review

Are Si–C bonds formed in the environment and/or in technical microbiological systems?

Rücker, C., Winkelmann, M. & Kümmerer, K., 08.2023, In: Environmental Science and Pollution Research. 30, 39, p. 91492-91500 9 p.

Research output: Journal contributions › Journal articles › Research › peer-review

REACH und QSAR: ein Leitfaden für kleine und mittlere Unternehmen

Rücker, C., Mahmoud, W. M. M., Kümmerer, K. & Zipperer, U. (Editor), 06.2015, Lüneburg: Leuphana Universität Lüneburg, 29 p.

Research output: Working paper › Project reports › Research

Comment on "nomenclature, Chemical Abstracts Service Numbers, Isomer Enumeration, Ring Strain, and Stereochemistry: What Does Any of This Have to Do with an International Chemical Disarmament and Nonproliferation Treaty?"

Rücker, C., Meringer, M. & Wassermann, A., 13.04.2021, In: Journal of Chemical Education. 98, 4, p. 1465-1467 3 p.

Research output: Journal contributions › Comments / Debate / Reports › Research

Octanol-Water Partition Coefficient Measurement by a Simple 1H NMR Method

Cumming, H. & Rücker, C., 30.09.2017, In: ACS Omega. 2, 9, p. 6244-6249 6 p.

Research output: Journal contributions › Journal articles › Research › peer-review

DOI

Recently viewed

Publications

  1. Comparative effectiveness of three versions of a stepped care model for insomnia differing in the amount of therapist support in internet-delivered treatment
  2. A robust cascade sliding mode control for a hybrid piezo-hydraulic actuator in camless internal combustion engines
  3. Compression behaviour of wire + arc additive manufactured structures
  4. Resilient Privacy Preservation Through a Presumed Secrecy Mechanism for Mobility and Localization in Intelligent Transportation Systems
  5. The persistent decline in unionization in Western and Eastern Germany, 1980-2004
  6. Introduction of non-native Douglas fir reduces leaf damage on beech saplings and mature trees in European beech forests
  7. Plant functional trait response to environmental drivers across European temperate forest understorey communities
  8. Study of intrinsic and extrinsic size effects on shear bands in metallic glasses
  9. Model predictive control of transistor pulse converter for feeding electromagnetic valve actuator with energy storage
  10. Pathways to energy transition
  11. Drivers of above-ground understorey biomass and nutrient stocks in temperate deciduous forests
  12. The Impact of Power Distance Orientation on Recipients' Reactions to Participatory Versus Programmatic Change Communication
  13. Effect of Temperature and Strain Rate on Formability of Titanium Alloy KS1.2ASN
  14. Addendum to L. Lauwers and L. Van Liedekerke, “Ultraproducts and aggregation"
  15. Humane Orientation as a New Cultural Dimension of the GLOBE Project:
  16. Processability of Mg-Gd Powder via Friction Extrusion
  17. DAS STATISCHE SFB 3-MIKROSIMULATIONSMODELL - KONZEPTION UND REALISIERUNG MIT EINEM RELATIONALEN DATENBANKSYSTEM.
  18. Minimization of answer distortion in personality questionnaires
  19. Drivers of intraspecific trait variation of grass and forb species in German meadows and pastures
  20. A short review on diffusion coefficients in magnesium alloys and related applications
  21. Less is sometimes more
  22. Deformation by design
  23. Linguistically Responsive Teaching in Multilingual Classrooms
  24. Risk preferences under heterogeneous environmental risk
  25. Prospective material flow analysis of the end-of-life decommissioning
  26. Responsible Artificial Intelligence Systems
  27. Soil chemical legacies trigger species-specific and context-dependent root responses in later arriving plants
  28. The Relationship of Environmental and Economic Performance at the Firm Level
  29. AN INVESTIGATION OF LENGTH ESTIMATION SKILLS OF HIGH SCHOOL STUDENTS WITH MILD INTELLECTUAL DISABILITY
  30. Investigation on Flexible Coils Geometries for Inductive Power Transmission Systems
  31. Almost-invariant sets and invariant manifolds
  32. Plant diversity effects on aboveground and belowground N pools in temperate grassland ecosystems
  33. Influence of grid-connected solar inverters and mains monitoring systems on the spectral grid impedance
  34. Residual stresses of the as-cast Mg-xCa alloys with hot sprues by neutron diffraction
  35. Microstructural evolution of Mg–14Gd–0.4Zr alloy during compressive creep
  36. The Assessment of Substitution Through Event Studies-An Application to Supply-Side Substitution in Berlin's Rental Market*
  37. Tundra Trait Team
  38. Local perceptions as a guide for the sustainable management of natural resources
  39. The social-cognitive basis of infants’ reference to absent entities
  40. Predicting Therapy Success and Costs for Personalized Treatment Recommendations Using Baseline Characteristics
  41. Not Only the Miserable Receive Help
  42. Cost Minimization in a Firm's Power Station
  43. The perceiver’s social role and a risk’s causal structure as determinants of environmental risk evaluation
  44. Pennycress-corn double-cropping increases ground beetle diversity
  45. Involving Corporate Functions
  46. Selection harvest in temperate deciduous forests: impact on herb layer richness and composition
  47. An IAD framework analysis of minigrid institutions for sustainable rural electrification in East Africa