Skip to main content
SpringerLink
Log in

New elements in the representation of the logical structure of chemistry by qualitative mathematical models and corresponding data structures

  • Chapter
  • First Online:
Computer Chemistry

Part of the book series: Topics in Current Chemistry ((TOPCURRCHEM,volume 166))

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Log in via an institution

Institutional subscriptions

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

6 References

  1. Dirac PAM (1929) Proc Roy Soc (London) 123: 714

    Article  CAS  Google Scholar 

  2. Hjelt E (1916) Geschichte der Organischen Chemie, Vieweg & Sohn, Braunschweig

    Google Scholar 

  3. Cayley A (1857) Phil Mag 13: 19; (1874) 67: 144; (1857) Ber. 8, 1056

    Google Scholar 

  4. Balaban AT, ed (1976) Chemical applications of graph theory, Academic Press, London; see also Kvasnička V, Pospichal J (1990) Graph theoretical interpretation fo Ugi's concept of the reaction networks, J Math Chem 5: 309, and ref therein

    Google Scholar 

  5. Weyer J (1974) Hundert Jahre Stereochemie — Ein Rückblick auf die wichtigsten Entwicklungsphasen, Angew Chem 86: 604; (1974) Angew Chem Int Ed Engl 12: 591, and references therein

    Article  CAS  Google Scholar 

  6. Polya G (1936) Algebraische Berechnung der Anzahl der Isomeren einiger organischer Verbindungen, Z Krystallogr (A) 93: 415; (1937) Acta Math 145; (1935) Compt Rend Acad Sci Paris 201: 1176; (1936) 202: 155; (1936) Vierteljschr Naturforsch Ges Zürich 81: 243

    CAS  Google Scholar 

  7. De Bruijn NG (1959) Koninkl Ned Akad Wetenshap Proc Ser A62: 59; in applied Combinatorial mathematics, Beckenbach EF ed (1964) Wiley, New York, p 144; (1970) Nieuw Arch Wiskunde (3) 18: 61

    Google Scholar 

  8. Ruch, E, Hässelbarth W, Richter B (1970) Doppelklassen als Klassenbegriff und Nomenklaturbegriffe für Isomere und ihre Abzählung, Theor Chim Acta 19: 288; Hässelbarth W, Ruch E (1973) Classification of rearrangement mechanisms by means of double cosets and counting formulas for the numbers of classes, Theor Chim Acta 29: 259; Hässelbarth W, Ruch E, Klein DJ, Seligman TH (1977) In: Sharp RT, Kolman B (eds) Group theoretical methods in physics, Academic, New York, p 617

    Article  CAS  Google Scholar 

  9. Ruch E (1972) Acc Chem Research 5: 49

    Article  CAS  Google Scholar 

  10. Dugundji J, Ugi I (1973) An algebraic model of constitutional chemistry as a basis for chemical computer programs, Top Curr Chem 39: 19

    CAS  Google Scholar 

  11. Ugi I, Dugundji J, Kopp R, Marquarding D (1984) Perspectives in theoretical stereochemistry, Lecture Notes in Chemistry, vol 36, Springer, Heidelberg

    Google Scholar 

  12. Dugundji J, Kopp R, Marquarding D, Ugi I (1978) A quantitative measure of chemical chirality and its applications to asymmetric synthesis, Top Curr Chem 75: 165

    CAS  Google Scholar 

  13. Ugi I, Marquarding D, Klusacek H, Gokel G, Gillespie P (1970) Chemie und logische Strukturen (Chemistry and logical structures), Angew Chem, 82: 741; (1970) Angew Chem Int Ed Engl, 9: 703

    Article  Google Scholar 

  14. Corey EJ, Wipke WT, Cramer RD, Howe WJ (1972) Computer-assisted synthetic analysis. Facile man-machine communication of chemical structure by interactive computer graphics, J Am Chem Soc 94/2: 421; Wipke WT, Braun H, Smith G, Choplin F, Sieber W (1977) SECS — Simulation and evaluation of chemical synthesis: Strategy and planning, in: Computer-assisted organic synthesis, Wipke WT, Howe WJ ed, ACS Symposium Series, p 98

    Article  Google Scholar 

  15. Gelernter H, Sridharan NS, Hart HJ, Yen SC, Fowler FW, Shue HJ (1973) The discovery of organic synthetic routes by computer, Topics Curr Chem 41: 113

    Article  CAS  Google Scholar 

  16. Ugi I (1969) A novel synthetic approach to peptides by computer planned stereoselective four component condensations of α-ferrocenyl alkylamines and related reactions, Rec Chem Progr 30: 389

    Google Scholar 

  17. Adler B (1986) Computerchemie — eine Einführung, VEB, Leipzig, chap 4

    Google Scholar 

  18. Ugi I, Bauer H, Brandt J, Friedrich J, Gasteiger J, Jochum C, Schubert W (1979) Neue Anwendungsgebiete für Computer in der Chemie, (new applications of computers in chemistry), Angew Chem 91: 99; (1979) Angew Chem Int Ed Engl 18: 111

    Article  CAS  Google Scholar 

  19. Ugi I, Bauer J, Baumgartner R, Fontain E, Forstmeyer D, Lohberger S (1988) Computer assistance in the design of syntheses and a new generation of computer programs for the solution of chemical problems by molecular logic, Pure & Appl Chem 60: 1573

    CAS  Google Scholar 

  20. Ugi I, Wochner M, Fontain E, Bauer J, Gruber B, Karl R (1990) Chemical similarity, chemical distance and computer-assisted formalized reasoning by analogy, in: Concepts and applications of chemical similarity, Herausg.: Johnson MA, Maggiora GM, John Wiley & Sons, Inc, New York, p 239

    Google Scholar 

  21. Bauer J, Herges R, Fontain E, Ugi I (1985) IGOR and computer-assisted innovation in chemistry, Chimia 39: 43

    CAS  Google Scholar 

  22. Bauer J (1990) IGOR2: A PC-program for generating new reactions and molecular structures, Tetrahedron Comput Methodol 2: 269

    Article  Google Scholar 

  23. Fontain E, Bauer J, Ugi I (1987) Computer-assisted bilateral generation of reaction networks from educts and products, Chem Letters, S. 37; Fontain E, Bauer J, Ugi I (1987) Computerunterstützte mechanische Analyse der Streith-Reaktion mit dem Programm RAIN, Z Naturforsch 42B: 889

    Google Scholar 

  24. Ugi I, Bauer J, Bley K, Dengler A, Fontain E, Knauer M, Lohberger S, (1991) Computer-assisted synthesis design, a status report, J Mol Structure (Theochem), 230: 73

    Article  Google Scholar 

  25. Reitsam K, Fontain E, (1991) The generation of reaction networks with RAIN. 1. The reaction generator, J Chem Inf Comp Sci, 31: 96

    Google Scholar 

  26. Gasteiger J, Hutchings HG, Christoph B, Gann L, Hiller C, Löw P, Marsili M, Saller H, Yuki K (1987) A new treatment of chemical reactivity: Development of EROS, an expert system for reaction prediction and synthesis design, Top Curr Chem 137: 19

    CAS  Google Scholar 

  27. Ugi I, Bauer J, Fontain E (1990) Transparent formal methods for reducing the combinatorial abundance of conceivable solution to a chemical problem — computer-assisted eludication for complex reaction mechanisms, Anal Chim Acta 235: 155

    Article  CAS  Google Scholar 

  28. Ugi I (1974) Eine neue Phase der Chemie. Logisches Strukturmodell und Computerprogramme zur Darstellung chemischer Verbindungen und Reaktionen, IBM Nachrichten 24: 180

    Google Scholar 

  29. Gasteiger J, Gillespie PD, Marquarding D, Ugi I (1974) From van't Hoff to unified perspectives in molecular structure and computer oriented representation, Topics Curr Chem 48: 1.

    Article  CAS  Google Scholar 

  30. Humboldt A v (1919) Chemiker Zeitung

    Google Scholar 

  31. Spialter L (1964) The atom connectivity matrix (ACM) and its characteristic polynomial (ACMCP), J Chem Doc 4: 261

    Article  CAS  Google Scholar 

  32. Johchum C, Gasteiger J, Ugi I, Dugundji J (1982) The principle of minimum chemical distance and the principle of minimum structure change, Z Naturforsch 37B: 1205

    Google Scholar 

  33. Schubert W, Ugi I (1978) Constitutional symmetry and unique descriptors of molecules, J Am Chem Soc 100: 37; Schubert W, Ugi I (1979) Darstellung chemischer Strukturen für die computergestützte deduktive Lösung chemischer Probleme, Chimia 33: 183 see also Fontain E (1983) Qualitative Struktur-Wirkungs-Korrelation auf der Basis von Substrukturen an ausgewählten Beispielen, Diplomarbeit, Technische Universität München

    Article  CAS  Google Scholar 

  34. Wochner M, Brandt J, Scholley A, Ugi I (1988) Chemical similarity, chemical distance and its exact determination, Chima 42: 217

    CAS  Google Scholar 

  35. Bauer J, Fontain E, Ugi I (1988) Computer-assisted bilateral solution of chemical problems and generation of reaction networks, Anal Chim Acta 210: 123; Ugi I, Bauer J, Fontain E (1990) Reaction pathways on a PC, in: Personal computers for chemists. J Zupan ed, Elsevier, Amsterdam, p 135

    Article  CAS  Google Scholar 

  36. Ugi I (1986) Logic and order in stereochemistry, Chimia 40: 340; Ugi I, Gruber B, Stein N, Demharter A (1990) Sct-valued maps as a mathematical basis of computer assistance in stereochemistry, J Chem Inf and Comp Sci 30: 485

    CAS  Google Scholar 

  37. Weidinger R (1991) Ein stereochemischer Netzwerkgenerator, Diplomarbeit, Universität Passau

    Google Scholar 

  38. Baeckvall JE, Akermark B, Ljunggren SO (1979) Stereochemistry and mechanism for the palladium (II)-catalyzed oxidation of ethene in water (the WACKER-process), J Am Chem Soc 101: 2411

    Article  CAS  Google Scholar 

  39. Stein N (1990) Erweiterung der Theorie der BE-und R-Matrizen und Implementation der hierzu nötigen dynamischen Datenstruktur, Diplomarbeit, Technische Universität München

    Google Scholar 

  40. Olah G, Schleyer P von R (1972) Carbonium ions, vol 3, Wiley, New York; Bartlett PD (1965) Nonclassical ions; Benjamin WA, New York

    Google Scholar 

  41. Hoffmann CM (1982) Group-theoretic algorithms and graph isomorphisms, Lecture Notes in Computer Science, vol. 136, Springer, Heidelberg

    Google Scholar 

  42. Gruber B (1988) Die computerunterstützte Lösung stereochemischer Probleme auf der Grundlage der Theorie der chemischen Identitätsgruppen, Diplomarbeit, Universität Passau

    Google Scholar 

Download references

Author information

Authors and Affiliations

  1. Organisch-Chemisches Institut, Technische Universität München, Lichtenbergstr. 4, 8046, Garching, FRG

    Ivar Ugi, Natalie Stein, Michael Knauer, Bernhard Gruber & Klemens Bley

  2. Institut für Informatik, Universität Passau, Germany

    Rupert Weidinger

Authors
  1. Ivar Ugi
    View author publications

    You can also search for this author in PubMed Google Scholar

  2. Natalie Stein
    View author publications

    You can also search for this author in PubMed Google Scholar

  3. Michael Knauer
    View author publications

    You can also search for this author in PubMed Google Scholar

  4. Bernhard Gruber
    View author publications

    You can also search for this author in PubMed Google Scholar

  5. Klemens Bley
    View author publications

    You can also search for this author in PubMed Google Scholar

  6. Rupert Weidinger
    View author publications

    You can also search for this author in PubMed Google Scholar

Rights and permissions

Reprints and permissions

Copyright information

© 1993 Springer-Verlag

About this chapter

Cite this chapter

Ugi, I., Stein, N., Knauer, M., Gruber, B., Bley, K., Weidinger, R. (1993). New elements in the representation of the logical structure of chemistry by qualitative mathematical models and corresponding data structures. In: Computer Chemistry. Topics in Current Chemistry, vol 166. Springer, Berlin, Heidelberg. https://doi.org/10.1007/BFb0111463

Download citation

  • DOI: https://doi.org/10.1007/BFb0111463

  • Published:

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-55902-3

  • Online ISBN: 978-3-540-47308-4

  • eBook Packages: Springer Book Archive

Publish with us

Policies and ethics

Search

Navigation