Substructure, subgraph, and walk counts as measures of the complexity of graphs and molecules.

Publikation: Beiträge in ZeitschriftenZeitschriftenaufsätzeForschungbegutachtet

Standard

Substructure, subgraph, and walk counts as measures of the complexity of graphs and molecules. / Rücker, Gerta; Rücker, Christoph.
in: Journal of Chemical Information and Computer Sciences, Jahrgang 41, Nr. 6, 01.11.2001, S. 1457-1462.

Publikation: Beiträge in ZeitschriftenZeitschriftenaufsätzeForschungbegutachtet

Harvard

APA

Vancouver

Bibtex

@article{4a454421a2a94a0b8a3cd0651a22e2eb,
title = "Substructure, subgraph, and walk counts as measures of the complexity of graphs and molecules.",
abstract = "In discussions of unsaturated compounds represented by multigraphs it is necessary to distinguish between the notions of substructure and subgraph. Here the difference is explained and exemplified, and a computer program is introduced which for the first time is able to construct and count all substructures and subgraphs for a colored multigraph (a molecular compound which may contain unsaturation and heteroatoms). Construction of all substructures and subgraphs is computationally demanding; therefore, two alternatives are pointed out for the treatment of large sets of compounds: (i) Often it will suffice to consider counts of substructures/subgraphs up to a certain number of edges only, information which is provided by the program much more rapidly, (ii) It is shown that information equivalent to that gained from substructure or subgraph counts is often far more easily available using walk counts. Some problems and their consequences for substructure/subgraph/walk counts are discussed that arise from the models used in organic chemistry for certain compounds such as aromatics and from the necessity to express qualitative features of molecular structures numerically.",
keywords = "Chemistry",
author = "Gerta R{\"u}cker and Christoph R{\"u}cker",
year = "2001",
month = nov,
day = "1",
doi = "10.1021/ci0100548",
language = "English",
volume = "41",
pages = "1457--1462",
journal = "Journal of Chemical Information and Computer Sciences",
issn = "0095-2338",
publisher = "American Chemical Society",
number = "6",

}

RIS

TY - JOUR

T1 - Substructure, subgraph, and walk counts as measures of the complexity of graphs and molecules.

AU - Rücker, Gerta

AU - Rücker, Christoph

PY - 2001/11/1

Y1 - 2001/11/1

N2 - In discussions of unsaturated compounds represented by multigraphs it is necessary to distinguish between the notions of substructure and subgraph. Here the difference is explained and exemplified, and a computer program is introduced which for the first time is able to construct and count all substructures and subgraphs for a colored multigraph (a molecular compound which may contain unsaturation and heteroatoms). Construction of all substructures and subgraphs is computationally demanding; therefore, two alternatives are pointed out for the treatment of large sets of compounds: (i) Often it will suffice to consider counts of substructures/subgraphs up to a certain number of edges only, information which is provided by the program much more rapidly, (ii) It is shown that information equivalent to that gained from substructure or subgraph counts is often far more easily available using walk counts. Some problems and their consequences for substructure/subgraph/walk counts are discussed that arise from the models used in organic chemistry for certain compounds such as aromatics and from the necessity to express qualitative features of molecular structures numerically.

AB - In discussions of unsaturated compounds represented by multigraphs it is necessary to distinguish between the notions of substructure and subgraph. Here the difference is explained and exemplified, and a computer program is introduced which for the first time is able to construct and count all substructures and subgraphs for a colored multigraph (a molecular compound which may contain unsaturation and heteroatoms). Construction of all substructures and subgraphs is computationally demanding; therefore, two alternatives are pointed out for the treatment of large sets of compounds: (i) Often it will suffice to consider counts of substructures/subgraphs up to a certain number of edges only, information which is provided by the program much more rapidly, (ii) It is shown that information equivalent to that gained from substructure or subgraph counts is often far more easily available using walk counts. Some problems and their consequences for substructure/subgraph/walk counts are discussed that arise from the models used in organic chemistry for certain compounds such as aromatics and from the necessity to express qualitative features of molecular structures numerically.

KW - Chemistry

UR - https://www.mendeley.com/catalogue/602c92a3-e2eb-3433-be84-95045130c492/

UR - http://www.scopus.com/inward/record.url?scp=0035526172&partnerID=8YFLogxK

U2 - 10.1021/ci0100548

DO - 10.1021/ci0100548

M3 - Journal articles

VL - 41

SP - 1457

EP - 1462

JO - Journal of Chemical Information and Computer Sciences

JF - Journal of Chemical Information and Computer Sciences

SN - 0095-2338

IS - 6

ER -

DOI

Zuletzt angesehen

Publikationen

  1. Analysis of a phase‐field finite element implementation for precipitation
  2. Conceptualizing Role Development in Agile Transformations
  3. Do connectives improve the level of understandability in mathematical reality-based tasks?
  4. An error management perspective on audit quality
  5. Parameters Estimation of a Lotka-Volterra Model in an Application for Market Graphics Processing Units
  6. Exploring the dark and unexpected sides of digitalization
  7. Legitimation problems of participatory processes in technology assessment and technology policy
  8. How do controls and trust interact?
  9. Health State Valuation Methods and Reference Points
  10. Errors in Working with Office Computers
  11. Leitbildimplementierung in Organisationen
  12. Towards Computer Simulations of Virtue Ethics
  13. Exploring the Unknown
  14. DigiSchreib
  15. Does modality play a role? Visual-verbal cognitive style and multimedia learning
  16. Foundational Aspects of Polycentric Governance
  17. Personalization strategies in digital mental health interventions: a systematic review and conceptual framework for depressive symptoms
  18. Development and evaluation of Open Educational Resources to improve teacher's knowledge on spatial abilities
  19. From theory to experience
  20. Non-technical success factors for bioenergy projects-Learning from a multiple case study in Japan
  21. Activating an Integrative Mindset Improves the Subjective Outcomes of Value-Driven Conflicts
  22. Evaluating the (cost-)effectiveness of guided and unguided Internet-based self-help for problematic alcohol use in employees
  23. Evaluating the (cost-)effectiveness of guided and unguided Internet-based self-help for problematic alcohol use in employees
  24. Oceans and space
  25. Great ape cognition is structured by stable cognitive abilities and predicted by developmental conditions
  26. Analytical and Experimental Performance Analysis of Enhanced Wake-Up Receivers Based on Low-Power Base-Band Amplifiers
  27. Model predictive control of an electromagnetic actuator fed by multilevel PWM inverter
  28. Reality-based tasks for competency-based education
  29. Is Calluna vulgaris a suitable bio-monitor of management-mediated nutrient pools in heathland ecosystems?
  30. Lizard distribution patterns in the Tumut Fragmentation "Natural Experiment" in south-eastern Australia
  31. Pragmatic Competence in EIL