Exploring the limits of graph invariant- and spectrum-based discrimination of (sub)structures.

Research output: Journal contributionsJournal articlesResearchpeer-review

Authors

The limits of a recently proposed computer method for finding all distinct substructures of a chemical structure are systematically explored within comprehensive graph samples which serve as supersets of the graphs corresponding to saturated hydrocarbons, both acyclic (up to n = 20) and (poly)cyclic (up to n = 10). Several pairs of smallest graphs and compounds are identified that cannot be distinguished using selected combinations of invariants such as combinations of Balaban's index J and graph matrix eigenvalues. As the most important result, it can now be stated that the computer program NIMSG, using J and distance eigenvalues, is safe within the domain of mono- through tetracyclic saturated hydrocarbon substructures up to n = 10 (oligocyclic decanes) and of all acyclic alkane substructures up to n = 19 (nonadecanes), i.e., it will not miss any of these substructures. For the regions surrounding this safe domain, upper limits are found for the numbers of substructures that may be lost in the worst case, and these are low. This taken together means that the computer program can be reasonably employed in chemistry whenever one is interested in finding the saturated hydrocarbon substructures. As to unsaturated and heteroatom containing substructures, there are reasons to conjecture that the method's resolving power for them is similar.
Original languageEnglish
JournalJournal of Chemical Information and Computer Sciences
Volume42
Issue number3
Pages (from-to)640-650
Number of pages11
ISSN0095-2338
DOIs
Publication statusPublished - 05.2002
Externally publishedYes

DOI

Recently viewed

Publications

  1. Teaching methods for modelling problems and students’ task-specific enjoyment, value, interest and self-efficacy expectations
  2. Cognitive Predictors of Child Second Language Comprehension and Syntactic Learning
  3. Derivative approximation using a discrete dynamic system
  4. Noninteracting optimal and adaptive torque control using an online parameter estimation with help of polynomials in EKF for a PMSM
  5. Comparing Empirical Methodologies in Pragmatics
  6. Learning shortest paths in word graphs
  7. Are Acute Effects of Foam-Rolling Attributed to Dynamic Warm Up Effects? A Comparative Study
  8. Passive Rotation of Rotational Joints and Its Computation Method
  9. Repeat Receipts: A device for generating visible data in market research focus groups
  10. Gain Adaptation in Sliding Mode Control Using Model Predictive Control and Disturbance Compensation with Application to Actuators
  11. BUSINESS MODELS IN BANKING: A CLUSTER ANALYSIS USING ARCHIVAL DATA
  12. Industry 4.0 more than a challenge in modeling, identification, and control for cyber-physical systems
  13. Making mutual learning tangible
  14. Forging of Mg–3Sn–2Ca–0.4Al Alloy Assisted by Its Processing Map and Validation Through Analytical Modeling
  15. Serendipity as a Mechanism of Change and its Potential for Explaining Change Processes
  16. Simulation and optimization of material and energy flow systems
  17. Micro and Macro Perspectives in Organization Theory
  18. Practical Formalist
  19. A Besov space mapping property for the double layer potential on polygons
  20. Development and evaluation of Open Educational Resources to improve teacher's knowledge on spatial abilities
  21. Separable models for interconnected production-inventory systems
  22. Improvements in Flexibility depend on Stretching Duration
  23. Tree diversity and mycorrhizal type co-determine multitrophic ecosystem functions
  24. Entry, exit and productivity
  25. A Sensitive Microsystem as Biosensor for Cell Growth Monitoring and Antibiotic Testing
  26. Does online-delivered Cognitive Behavioural Therapy for Insomnia improve insomnia severity in nurses working shifts? Protocol for a randomised-controlled trial
  27. Experimentally validated multi-step simulation strategy to predict the fatigue crack propagation rate in residual stress fields after laser shock peening
  28. Reframing the technosphere
  29. Systematic distributions of interaction strengths across tree interaction networks yield positive diversity–productivity relationships
  30. Diversity and specificity of host-natural enemy interactions in an urban-rural interface
  31. Managing (in) times of uncertainty
  32. Communication under the microscope: The theory and practice of microanalysis
  33. Key criteria for developing ecosystem service indicators to inform decision making
  34. Considering Teachers’ Beliefs, Motivation, and Emotions Regarding Teaching Mathematics With Digital Tools
  35. Telecoupling as a framework to support a more nuanced understanding of causality in land system science
  36. Implementation of EU labour law directives by way of national collective agreements
  37. Differential mortality rates in major and subthreshold depression
  38. Influence of measurement errors on networks
  39. Anatomical and neuromuscular variables strongly predict maximum knee extension torque in healthy men
  40. Behind the Scenes of Automation
  41. Elution of monomers from provisional composite materials
  42. Cognitive performance limitations in operating rooms
  43. Natality ‒ Philosophical Rudiments concerning a Generative Phenomenology
  44. Leveling up? An inter-neighborhood experiment on parochialism and the efficiency of multi-level public goods provision