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Symbolic computation and chemistry

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EUROCAL '85 (EUROCAL 1985)

Part of the book series: Lecture Notes in Computer Science ((LNCS,volume 203))

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Abstract

A survey of symbolic computation in chemistry is presented, emphasizing the impact on chemical information systems (storage and retrieval of chemical constitutional graphs), the enumeration and structural representation of chemical isomers.

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References

  1. Calmet, J. and van Hulzen, J.A., Computer algebra applications, in "Computer Algebra. Symbolic and Algebraic Computation" 2nd edn. (Eds. Buchberger, B., Collins, G.E. and Loos, R.), Springer, Wien-New York, 1983, p. 247.

    Google Scholar 

  2. Howell, J.A., Smith, J.F. and Waterman, M.S., MACSYMA, 126 (1979).

    Google Scholar 

  3. Mejia, R. and Stephenson, J.L., MACSYMA, 597 (1979).

    Google Scholar 

  4. Franchi-Zannettacci, M.P., Lecture Notes in Computer Science, vol. 111: "Evaluation d'Ordre pour un Calcul Formel", Springer, Berlin, 1981.

    Google Scholar 

  5. Bossi, A., Colussi, L., Cobelli, C. and Romanin-Jacur, G., SIGSAM Bull. 14/4, 35 (1980).

    Google Scholar 

  6. Mah, R.S.H. and Rafal, M., Trans. Inst. Chem. Eng., 49, 101 (1971).

    Google Scholar 

  7. Ponsignon, J.P., CALSYF 1 (1981), eds. Bergman, M. and Calmet, J., unpublished Bulletin cited in ref. 1.

    Google Scholar 

  8. Squire, W., private communication cited in ref. 1.

    Google Scholar 

  9. Lederberg, J., Sutherland, G.L., Buchanan, B.G., Feigenbaum, E.A., Robertson, A.V., Duffield, A.M. and Djerassi, C., J. Am. Chem. Soc., 91, 2973 (1969).

    Google Scholar 

  10. Balaban, A.T., SIGSAM Bull., 18/2, 29 (1984).

    Google Scholar 

  11. Heilbronner, E. and Bock, H., "Das HMO Modell und seine Anwendung" Verlag Chemie, Weinheim, 1970.

    Google Scholar 

  12. Hoffmann, R. and Lipscomb, W.N., J. Chem. Phys., 36, 2179, 3489 (1962); 37, 2872 (1962).

    Article  Google Scholar 

  13. Streitwieser, A., "Molecular Orbital Theory for Organic Chemists", Wiley, New York, 1961.

    Google Scholar 

  14. Coulson, C.A., O'Leary, B. and Mallion, R.B., "Hückel Theory for Organic Chemists", Academic Press, London, 1978.

    Google Scholar 

  15. Dewar, M.J.S., "The Molecular Orbital Theory of Organic Chemistry", McGraw-Hill, New York, 1969; Dewar, M.J.S., Pakiari, A.H. and Pierini, A.B., J. Am. Chem. Soc., 104, 3242 (1982).

    Google Scholar 

  16. McGlynn, S.P., Vanquickenborne, L.G., Kinoshita, M. and Carroll, D.G., "Introduction to Applied Quantum Chemistry", Holt, Rinehart, and Winston, New York, 1972.

    Google Scholar 

  17. Guilhaus, M., Brenton, A.G., Beynon, J.H., Rabrenovic, M. and Schleyer, P.v.R., Chem. Commun., 210 (1985).

    Google Scholar 

  18. Rasmussen, K., "Potential Energy Functions in Conformational Analysis" (Lecture Notes in Chemistry, No. 37), Springer Berlin, 1985; Niketic, S.R. and Rasmussen, K., "The Consistent Force Field: A Documentation" (Lecture Notes in Chemistry, No. 3), Springer, Berlin, 1977.

    Google Scholar 

  19. Burkert, U. and Allinger, N.L., "Molecular Mechanics", ACS Monograph No. 177, Washington, D.C., 1982.

    Google Scholar 

  20. Balaban, A.T. (ed.), "Chemical Applications of Graph Theory", Academic Press, London, 1976.

    Google Scholar 

  21. Trinajstic, N., "Chemical Graph Theory", CRC Press, Boca Raton, 1983.

    Google Scholar 

  22. Cayley, A., Phil. Mag., (4) 13, 172 (1857); (4) 18, 374 (1859); (4) 47, 444 (1874); (5) 3, 34 (1877); Rept. Brit. Assoc. Adv. Sci., 45, 257 (1875); Quart. J. Pure Appl. Math., 23, 376 (1889); Ber. dtsch chem Ger., 8, 1056 (1875).

    Google Scholar 

  23. Biggs, N.L., Lloyd, E.K. and Wilson, R.J., "Graph Theory 1736–1936", Clarendon Press, Oxford, 1976, chapter 4, p. 55.

    Google Scholar 

  24. Henze, H.R. and Blair C.M., J. Am. Chem. Soc., 53, 3042, 3077 (1931); 54, 1098, 1538 (1932); 55, 680 (1933); 56, 157 (1934).

    Article  Google Scholar 

  25. Knop, J.V., Müller, W.R., Jericevic, Z. and Trinajstic, N., J. Chem. Inf. Comput. Sci., 21, 91 (1981).

    Article  Google Scholar 

  26. Dubois, J.E., in ref. 10; in "Computer Representation and Manipulation of Chemical Information" (eds. Wipke, W.T., Heller, S.R., Feldman, R.J. and Hyde, E.), Wiley, New York, 1974.

    Google Scholar 

  27. Robinson, R.W., Harary, F. and Balaban, A.T., Tetrahedron, 32, 353 (1976).

    Article  Google Scholar 

  28. Balaban, A.T. and Harary, F., Tetrahedron, 24, 2505 (1968); Balaban, A.T., ibid., 25, 2949 (1969); Pure Appl. Chem., 54, 1075 (1982).

    Article  Google Scholar 

  29. Harary, F. and Read, R.C., Proc. Edinburgh Math. Soc. (II) 17, 1 (1980).

    Google Scholar 

  30. Klarner, D.A., Canad. J. Math., 19, 851 (1967).

    Google Scholar 

  31. Lunnon, W.F., in "Graph Theory and Computing" (ed. Read, R.C.), Academic Press, New York, p. 87, 1972.

    Google Scholar 

  32. Trinajstic, N., Jericevic, Z., Knop, J.V., Müller, W.R. and Szymanski, K., Pure Appl. Chem., 55, 379 (1983); Knop, J.V., Szymanski, K., Jericevic, Z. and Trinajstic, N., Math. Chem., 16, 119 (1984); Szymanski, K., "Polyhexagons der Ordnungen 1–10 klassifiziert nach der Anzahl der inneren Knoten", Univ. Düsseldorf Rechenzentrum (1982).

    Google Scholar 

  33. Balasubramanian, K., Kaufman, J.J., Koski, W.S. and Balaban, A.T., J. Comput. Chem., 1, 149 (1980).

    Google Scholar 

  34. Knop, J.V., Szymanski, K., Jericevic, Z. and Trinajstic, N., J. Comput. Chem. 4, 23, (1983); Int. J. Quantum Chem., 23, 713 (1983).

    Google Scholar 

  35. Balaban, A.T., Chiriac, A., Motoc, I. and Simon, Z., "Steric Fit in QSAR", Lecture Notes in Chemistry No. 15, Springer, Berlin, 1979.

    Google Scholar 

  36. Corey, E.J. and Wipke, W.T., Science, 166, 178 (1969).

    Google Scholar 

  37. Corey, E.J., Quart. Rev. Chem. Soc., 25, 455 (1971); Corey, E.J. et al., J. Org. Chem., 45, 2051 (1980).

    Google Scholar 

  38. Wipke, W.T. and Dyott, T.M., J. Amer. Chem. Soc., 96, 4825, 4834 (1974).

    Google Scholar 

  39. Ugi, J., Dugundji, J., Kopp, R. and Marquarding, D., "Perspectives in Theoretical Stereochemistry", Lecture Notes in Chemistry No. 36, Springer, Berlin, 1984.

    Google Scholar 

  40. Gelernter, H. et al., Science, 197, 1041 (1977).

    Google Scholar 

  41. Gasteiger, J. and Jochum, C., Top. Curr. Chem., 74, 93 (1978).

    Google Scholar 

  42. Hendrickson, J.B., J. Amer. Chem. Soc., 99, 5439 (1977); Hendrickson, J.B. and Braun-Keller, E., J. Comput. Chem., 1, 323 (1980).

    Google Scholar 

  43. Bersohn, M. and Esack, A., Chem. Revs., 76, 269 (1976).

    Google Scholar 

  44. Balaban, A.T., Math. Chem., 8, 159 (1980).

    Google Scholar 

  45. Lynch, M.F., Harrison, J.M., Town, W.G. and Ash, J.E., "Computer Handling of Chemical Structure Information", Amer. Elsevier, New York and Macdonald, London, 1971.

    Google Scholar 

  46. Ash, J.E. and Hyde, E., "Chemical Information Systems", Wiley, New York, 1975.

    Google Scholar 

  47. O'Korn, L.J., in "Algorithms for Chemical Computations" (ed. Christoffersen, R.E.), ACS Symp. Series No. 46, Amer. Chem. Soc., Washington, D.C., 1977, p. 122.

    Google Scholar 

  48. Fletcher, J.H., J. Chem. Doc., 7, 64 (1967).

    Google Scholar 

  49. Lozach, N., Goodson, A.L. and Powell, W.H., Angew. Chem. Int. Ed. Engl., 18, 887 (1979).

    Google Scholar 

  50. Goodson, A.L., J. Chem. Inf. Comput. Sci., 20, 167, 172 (1980); Croat. Chem. Acta, 56, 315 (1983).

    Google Scholar 

  51. Morgan, H.L., J. Chem. Soc., 5, 107 (1965).

    Google Scholar 

  52. Balaban, A.T., Mekenyan, O. and Bonchev, D., J. Comput. Chem. (in press) and subsequent papers in the series; for details, see Appendix.

    Google Scholar 

  53. Herndon, W.C. and Leonard, J.E., Inorg. Chem., 22, 534 (1983)

    Google Scholar 

  54. Shelley, C.A. and Munk, M.E., J. Chem. Inf. Comput. Sci., 17, 110 (1977).

    Google Scholar 

  55. Dromey, R.G., J. Chem. Inf. Comput. Sci., 18, 225 (1978); 19, 37 (1979).

    Google Scholar 

  56. Gordon, M., Kendall, C.E. and Davison, W.H.T., "Chemical Ciphering", Roy. Inst. Chem. Monograoh, 1948.

    Google Scholar 

  57. Dyson, M., in ref. 46; " see also idem, "A New Notation and Enumeration System for Organic Compounds", 2nd Ed., Longmans, London, 949; Rules for IUPAC Notation for Organic Compounds, Longmans, London, 1961.

    Google Scholar 

  58. Hayward, W.H., Patent Office Res. and Dev. Rept., No. 21, Patent Office, Washington D.C., 1964.

    Google Scholar 

  59. Wiswesser, W.J., "A Line-Formula Chemical Notation", T.Y.Crowell Co., New York, 1954.

    Google Scholar 

  60. Smith, E.J. and Baker, P.A., "The Wiswesser Line Formula Chemical Notation (WLN)", CIMI, Cherry Hill, New York, 1976.

    Google Scholar 

  61. Hyde, E., Mathews, F.W., Thompson, L.N. and Wiswesser, W.J., J. Chem. Doc., 7, 200 (1967); Ebe, T. and Zamora, A., J. Chem. Inf. Comput. Sci., 16, 33, 36 (1976); Farrell, C.D., Chauvenet, A.R. and Koniver, D.A., ibid. 11, 52 (1971).

    Google Scholar 

  62. Dittmar, P.G., Stobaugh, R.E. and Watson, C.E., J. Chem. Inf. Comput. Sci., 16, 111 (1976).

    Google Scholar 

  63. Freeland, R.G., Funk, S.A., O'Korn, L.J. and Wilson, G.A., J. Chem. Inf. Comput. Sci., 19, 94 (1979).

    Google Scholar 

  64. Dittmar, P.G., Mockus, J. and Couvreur, K.M., J. Chem. Inf. Comput. Sci., 17, 186 (1977).

    Google Scholar 

  65. Blake, J.E., Farmer, N.A. and Haines, R.C., J. Chem. Inf. Comput. Sci., 17, 223 (1977).

    Google Scholar 

  66. Blake, J.E., Brown, S.M., Ebe, T., Goodson, A.L., Skevington, J.H. and Watson, C.E., J. Chem. Inf. Comput. Sci., 20, 162 (1980).

    Google Scholar 

  67. Granito, C.E. and Garfield, E., Naturwiss., 60, 189 (1973).

    PubMed  Google Scholar 

  68. Ray, L.C. and Kirsch, R.A., Science, 126, 814 (1957).

    Google Scholar 

  69. Sussenguth, E.H. Jr., J. Chem. Doc., 5, 36 (1965).

    Google Scholar 

  70. Adamson, G.W. et al., J. Chem. Doc., 13, 153 (1973).

    Google Scholar 

  71. Feldman, A. and Hodes, L., J. Chem. Inf. Comput. Sci., 15, 147 (1975).

    Google Scholar 

  72. Balaban, A.T., Motoc, I., Bonchev, D. and Mekenyan, D., Top. Curr. Chem., 114, 21 (1983); Balaban, A.T., Pure Appl. Chem., 55, 199 (1983).

    Google Scholar 

  73. Cvetkovic, D.M., Publ. Inst. Math. Beograd, 33, 29 (1983); 34, 37 (1984).

    Google Scholar 

  74. Odda, T., Ann. New York Acad. Sci., 328, 166 (1979).

    Google Scholar 

  75. Harary, F., ibid., 328, 1 (1979).

    Google Scholar 

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Bruno Buchberger

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Balaban, A.T. (1985). Symbolic computation and chemistry. In: Buchberger, B. (eds) EUROCAL '85. EUROCAL 1985. Lecture Notes in Computer Science, vol 203. Springer, Berlin, Heidelberg. https://doi.org/10.1007/3-540-15983-5_6

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  • DOI: https://doi.org/10.1007/3-540-15983-5_6

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