Objektorientierte darstellung und algorithmen zur klassifizierung endlicher bewerteter strukturen

Match

Volumn 37, Issue , 1998, Pages 7-156

  Benecke, Christof ^a,b  

^a UNIVERSITY OF BAYREUTH   (Germany)

^b Jetzige Anschrift CSC PLOENZKE AG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0040691747     PISSN: 03406253     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (85)

1. Andreas Heuer: "Objektorientierte Datenbanken - Konzepte, Modelle, Systeme", Addison-Wesley Bonn (1993)
2. S. Abiteboul and R. Hull, IFO: "A formal semantic database model", ACM Trans. Database Systems 12, 525-565(1987)
3. A. Kirk: "Efficiency considerations in the canonical labelling of graphs". Technical report TR-CS-85-05, Computer Science Department, Australian National University (1985)
4. H. Bandemer, S. Gottwald: "Einführung in Fuzzy - Methoden", Verlag Harry Deutsch, Frankfurt a.M. (1990), 73
5. K. Bruhns: "Alexander von Humbold", Bibliographie in drei Bänden, Brockhaus (1872)
6. Th. Beth, D. Jungnickel, H. Lenz: "Design theory", B.I.-Wissenschaftsverlag, Zürich (1985)
7. A. Betten, A. Kerber, A. Kohnert, R. Laue, A. Wassermann: "The discovery of simple 7 -designs with automorphism group PΓL(2,32) " Proc. AAECC-11 (11th International Symposium on Applied Algebra, Algebraic Algorithms and Error - Correcting Codes), Paris 1995, LN in Comp. Sc. 948 (131-145), Springer Berlin (1995)
8. H.-J. Böhm, G. Klebe, H. Kubinyi: "Wirkstoffdesign - Der Weg zum Arzneimittel", Spektrum Akademischer Verlag (1996)
9. B. Stroustrup: "Die C++ Programmiersprache", Addison Wesley (1992), 2. Auflage
10. U. Clausen: "Objektorientiertes Programmieren", Springer Verlag Berlin (1993)
11. F. H. Allen, J. E. Davies, J. J. Galloy, O. Johnson, O. Kennard, C. Macrae, E. M Mitchell, G. F. Mitchell, J. M. Smith, D. G. Watson: "The development of version 3 and 4 of the Cambridge Structural Database System", J. Chem. Inf. Comp. Science 31, 187 (1991)
12. Peter Coad, Edward Yourdon: "Objektorientierte Analyse", Prentice-Hall New York (1994)
13. Denis M. Bayada: "Algorithms for the Similarity of Molecules", PhD thesis at the University of Leeds, 2/1994
14. IBM Corporation: "DATABASE 2 OS/2, SQL Reference", Document Number S62G-3667-00, Part Number 62G3667, Copyright 1993
15. P. J. De Clercq: "Systematic Conformational Analysis. A Microcomputer Method for the Semiquantitative Evaluation of Polycyclic Systems Containing Five-, Six-and Seven-membered Rings", Tetrahedron Vol. 40 (1984) 19, 3729-3738
16. P. J. De Clercq: "Systematic Conformational Analysis. Torsion Constraint Evaluation in Cyclic Systems", Tetrahedron Vol. 37 (1981) 24, 4277-4286
17. P. J. De Clercq: "Systematic Conformational Analysis. General Method Rapid Evaluation. Its Application do Hydroazulene System", J. Org. Chem. 46, (1981) 667-675
18. P. G. Dittmar, N. A. Farmer, W. Fisanick, R. C. Haines, J. Mockus: "The CAS Online Search System. I. General System Design and Selection, Generation and Use of Search Screens", J. Chem. Inf. COmp. Science 23, 93 (1983)
19. Dieter Jungnickel: "Graphen, Netwerke und Algorithmen", BI-Wissenschaftsverlag (1994)
20. Donald E. Knuth: "The Art Of Computer Programming - Volume 3 / Sorting and Searching", Addison - Wesley Series in Computer Science and Information Processing, Addison Wesley (1973)
21. Donald E. Knuth: "Estimating the eficiency of Backtrack Programs", Mathematics of Computations, Vol. 29, No. 129 (1975), p. 121-136
22. W. Graf, H. K. Kaindl, H. Kneiss, R. Warszawski: "The third BASIC fragment search dictionary", J. Chem. Inf. Comp. Science 22, 177 (1982)
23. R. Grund, A. Kerber, R. Laue: "Construction of discrete structures, especially of chemical isomers.", to appear in Discrete Applied Mathematics.
24. Stéphane Grumbach, Victor Vianu: "Tractable Query Languages for Complex Object Databases", Journal of Comp. and System Sciences 51, 149-167 (1995)
25. Gottfried Tinhofer: "Methoden der angewandten Graphentheorie", Springer Verlag, Wien (1976)
26. Marshall Hall, Jr: "The theory of groups", Chelsea Publiching Company, New York (1976) second edition
27. Morgan, H. L.: "The Generation of a unique dscription for chemical structures - A technique developed at Chemical Abstracts Service", J. Chem. Doc. (1965), 5, 107-113
28. Hugo Kubinyi: "Der Schlüssel zum Schloβ - I. Grundlagen der Arzneimittelentwicklung", Pharmazie in unserer Zeit / 23. Jahrgang (1994/3)
29. Hugo Kubinyi: "Der Schlüssel zum Schloβ - II. Hansch-Analyse, 3D-QSAR und De novo-Design", Pharmazie in unserer Zeit / 23. Jahrgang (1994/5)
30. Horst Müller: "Diskrete Algebraische Strukturen I und II", Arbeitsberichte des Instituts für Informatik, FAU Erlangen - Nürnberg, Band 6/5 und Band 8/2 (1987/79)
31. M. Hesse, H. Meier, B. Zeeh: "Spektroskopische Methoden in der organischen Chemie", Georg Thieme Verlag, Stuttgart (1991)
32. Hendrickson, J. B.; Toczko, A. G.: "Unique numbering and cataloguing of molecular structures", J. Chem. Inf. Comput. Sci. (1983), 23, 171-177
33. Wolfram Hofmann: "Algorithmen zur automatischen Unterstrukturerkennung", Diplomarbeit Prof. Laue 4/1993
34. Erika Horn, Wolfgang Schubert: "Objektorientierte Software-Konstruktion - Grundlagen, Modelle, Methoden, Beispiele", Hanser München (1993)
35. Harald S. Stone: "Discrete Mathematical Structures and their Applications", Science Research Associates, Inc. USA (1973)
36. Bertram Huppert: "Endliche Gruppen I", Springer Verlag Heidleberg (1976)
37. Wiener, H. : "Structural determination of paraffin boiling points", J. Am. Chem. Soc. (1947), 69, 17-20
38. W. D. Ihlenfeld, J. Gasteiger: "Der Einsatz von Hashcodes zur Erkennung der strukturellen Ähnlichkeit von Molekülen", Software-Entwicklung in der Chemie, Springer-Verlag Berlin Heidelberg 1988
39. Jochum, C., Gasteiger, J. : "Canonical numbering and constitutional symmetry", J. Chem. Inf. Comp. Sci. (1977), 17, 113-117
40. J. S. Leon: "Permutation group algorithms based on partitions", J. Symbolic Computation 21, 533-583(1991)
41. Jürgen Müller: "Algorithmen zur Isomorphieerkennung bei mathematischer Darstellung chemischer Strukturen", Dipomarbeit an der Universität Bayreuth, Prof. Dr. R. Laue (1994)
42. J. K. Seydel: "QSAR and strategies in the design of bioactive compounds", VCH Publishers New York (1985)
43. A. Kerber: "Algebraic combinatorics via finite group actions", BI-Wissenschaftsverlag (1991)
44. L. B. Kier, L. H. Hall: "Molecular Connectivity in Structure-Activity Analysis", Research Studies Press, Chichester, 1986
45. A. Kerber, A. Kohnert, A. Lascoux: "SYMMETRICA, an object oriented computer-algebra system for the symmetric group", J. Symbolic Computation 14, 195-203 (1992)
46. V. Kvasnicka, J. Pospichal : "Canonical indexing and the constructive enumeration of molecular graphs", J. Chem. Inf. Comp. Sci. (1990) 30
47. K. Varmuza, H. Scsibrany: "Common substructures in groups of compounds exhibiting similar mass spectra", Fresenius J. Anal. Chem. 344 (1992) 220-222
48. K. Varmuza, H. Scsibrany: "ToSiM: PC-Software for the investigation of topological similarities in molecules", Software development in Chemistry, Vol. 8 (1994)
49. G. J. Klir, B. Yuan "Fuzzy Sets and Fuzzy Logic - Theory and Applications", Prentice Hall, New Jersey (1995)
50. R. Laue: "Construction of Combinatorial Objects", Bayreuther Mathematische Schriften 43 (1993)
51. Lindsay, R.K. and Buchanan, B.G. and Feigenbaum, E.A. and Lederberg, J.: "Applications of Artificial Intelligence for Organic Chemistry: The Dendral Project", McGraw-Hill, New York (1980)
52. H. P. Latscha, H. A. Klein: "Organische Chemie - Basiswissen II", Springer Verlag Berlin, Heidelberg (1990)
53. Eugene M. Luks: "Isomorphism of Graphs of Bounded Valence Can Be Tested in Polynomial Time", Journal of Computer and System Science 25 (1986), 42-65
54. Eugene M. Luks: "Permutation Groups an Polynomial-Time Computation", Deparment of Computer and Information Science, University of Oregon, 2/1993
55. K. Meyberg: "Algebra", Hanser (1975)
56. M. Fischer: "Algorithmen zur Erkennung von Aromatizitäts-und Tautomerie-Überlappungen in organischen Strukturen", Dipomarbeit an der Universität Bayreuth, Prof. Dr. R. Laue, in Zusammenarbeit mit IBM Heidelberg (1996)
57. C. Benecke, R. Grund, R. Hohberger, R. Laue, A. Kerber, Th.Wieland: "Chemical Education via MOLGEN", J. Chem. Edu. 72 (1995), 403 - 406
58. C. Benecke, R. Grund, R. Hohberger, R. Laue, A. Kerber, Th.Wieland: "MOLGEN+, a generator of connectivity isomers and stereoisomers for molecular structure elucidation", Anal. Chim. Acta 314 (1995), 141 - 147
59. C. Benecke, R. Grund, R. Hohberger, R. Laue, A. Kerber, Th.Wieland: "Lehren, Lernen und Forschen mit MOLGEN", CLB Chemie in Labor und Biotechnik 44/12 (1993) 636-638
60. C. Benecke, R. Grund, R. Hohberger, R. Laue, A. Kerber, Th.Wieland: "MOLGEN, a Computer Algebra System for the Generation of Molecular Graphs", Computer Algebra in Science and Engineering, World Scientific, Singapore (1995), 260 - 272
61. C. Benecke, R. Grund, R. Hohberger, R. Laue, A. Kerber, Th.Wieland: "Die Veranschaulichung von Molekülen im Chemieunterricht mit Hilfe des Programmsystems MOLGEN+", MNU - Der mathem. - naturw. Unterricht 48 (1995), 156-163
62. B. D. McKay: "Computing automorphisms and canonical labelling of graphs", Proc. Intern. Conf. on Combinatorial Theory, Lecture Notes in Mathematics Nr. 686, Springer Verlag Berlin (1977)
63. M. Randic: "On canonical numbering of atoms in a molecule and graph isomorphism", J. Chem. Inf. Comput. Sci. (1977) 17, 171-180
64. P. Krief, J. Plaice: "Prototyping with Objects", Prentice Hall, London (1996)
65. S. L. Pfleeger, D. W. Straight: "Introduction to discrete Structures", John Wiley & Sons, New York (1985)
66. Rouvray, D.H.: "Topological Indices as chemical behaviour descriptors", Congr. Numerantium (1985), 49, 161-179
67. J. Stoer, R. Burlisch: "Numerische Mathematik 2", Springer Verlag Berlin (1990)
68. Mathias Schimmel: "Algorithmen zur Strukturerkennung, insbesondere bei Molekülen", Dipomarbeit an der Universität Bayreuth, Prof. Dr. R. Laue (1993)
69. Robert Sedgewick: "Algorithmen in C++", Addison-Wesley Bonn (1992), 2. Auflage
70. J. Sadowski, J. Gasteiger: "From Atoms and Bonds to three - dimensional coordinates: Automatic Model Builders", Chem. Rev. 93, 2576 (1993)
71. Shelley, C. A., Munk M. J.: "An approach to the assignment of canonival connection tables and topological symmetry perceptions", J. Chem. Inf. Comp. Sci. (1979), 19, 247-250
72. Chemical Concepts GmbH, 69469 Weinheim: "SpecInfo 3 manual"
73. Schubert, W., Ugi, I.: "Constitutional symmetry and unique descriptions of molecules", J. Am. Chem. Soc. (1978), 100, 37-41
74. Th. Grüner: " Ein neuer Ansatz zur rekursiven Erzeugung von schlichten Graphen", Diplomarbeit am Lehrstuhl II für Mathematik, Prof. Laue, (1995)
75. I. Ugi, J. Dugundjl, R. Kopp, D. Marquarding: "Perspectives in Theoretical Stereochemistry", Lecture Notes in Chemistry 36, Springer New York (1984).
76. IBM Corporation: "IBM VisualAge C++ for OS/2 - Language Reference Version 3.0", Document Number S25H-6963-00, Part Number 25H6963
77. A. Kerber: "Diskrete Strukturen", Vorlesung Univ. Bayreuth
78. R. Laue: "Graphentheoretische Algorithmen", Vorlesung Univ. Bayreuth
79. R. Laue: "Diskrete Strukturen", Vorlesung Univ. Bayreuth
80. W. Alt: "Approximationstheorie", Vorlesung Univ. Bayreuth
81. Wipke, W. T., Dyott, T. M.: "Stereochemical unique naming algorithm", J. Chem. Inf. Comp. Sci. (1977) 17, 113-117
82. W. Hofmann: "Algebraische Algorithmen zur automatischen Unterstrukturerkennung", Dipomarbeit an der Universität Bayreuth, Prof. Dr. R. Laue (1993)
83. T. Wieland: "Computerunterstützte Berechnung von Stereoisomeren", Dipomarbeit an der Universität Bayreuth, Prof. Dr. A. Kerber, Prof. Dr. R. Laue (1994)
84. T. Wieland: "Konstruktionsalgorithmen bei molekularen Graphen und deren Anwendung", Dissertation an der Universität Bayreuth, Prof. Dr. A. Kerber, Prof. Dr. R. Laue (1996)
85. R. Wirfs-Brock, B. Wilkerson, L. Wiener: "Objektorientiertes Software-Design", Hanser / Prentice Hall Coedition (1993)