Sample applications of an algorithm for the calculation of the number of isomers with more than one type of achiral substituent

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Volumn 39, Issue , 1999, Pages 21-37

  Dolhaine, Hans ^a   Hönig, Helmut ^b   Van Almsick, Markus ^c  

^a HENKEL KGAA   (Germany)

^b GRAZ UNIVERSITY OF TECHNOLOGY   (Austria)

^c NONE   (Germany)

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EID: 0002460579     PISSN: 03406253     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (31)

1. Almsick, M.van; Dolhaine, H.; Hönig, H. An Efficient Algorithm to Enumerate Diamutamers with more than one Type of Substituent. J. Chem. Inf. Comput. Sci. 1999, 39 (submitted).
2. 13C-NMR-Shift Prediction Program for Polysubstituted Benzenes and Sterically Defined Cyclohexane Derivatives. Magn. Reson. Chem. 1996. 34, 395 - 406.
3. Hönig, H. HIPPO-CNMRS: Highly Improved Prediction Program Of Carbon Nuclear Magnetic Resonance Shifts. J. Chem. Educ. 1996, 73, 1078 and J. Chem. Educ.: Software 1997, 4D, 30-40.
4. Hönig, H. HIPPO-CNMRS: Highly Improved Prediction Program Of Carbon Nuclear Magnetic Resonance Shifts. J. Chem. Educ. 1996, 73, 1078 and J. Chem. Educ.: Software 1997, 4D, 30-40.
5. 13C NMR Chemical Shift Calculation for Some Substituted Pyridines: A Comparative Consideration. J. Chem. Inf. Comput. Sci. 1997, 37, 726-730.
6. see e.g. Katritzky, A. R.; Maran, U.; Karelson, M.; Lobanov, V. S. Prediction of Melting Points for the Substituted Benzenes: A QSPR Approach. J. Chem. Inf. Comput. Sci. 1997, 37, 913-919.
7. T. Hudlicky, Univ. of Florida, Gainesville at a seminar given during his sabbatical stay at the Technical University Graz, passed on by L. Brecker. See also the introduction in: Hudlicky, T.; Abboud, K.A.; Entwistle, D.A.; Fan, R.; Maurya, R.; Thorpe, A.J.; Bolonick, J.; Myers, B. Toluene-Dioxygenase-Mediatedcis-Dihydroxylation in Enantioselective Synthesis. Iterative Glycoconjugate Coupling Strategy and Combinatorial Design for the Synthesis of Oligomers of nor-Saccharides, Inositols and Pseudosugars with Interesting Molecular Properties. Synthesis 1996, 897-911.
8. Balasubmaranian, K. Applications of Combinatorics and Graph Theory to Spectroscopy and Quantum Chemistry. Chem. Rev. 1985, 85, 599-618.
9. See e.g. corrections by reference 20 of values calculated in reference 21 or our comments to reference 18 in reference 1 or the comments in this paper to values from reference 6.
10. An excellent overview of developments up to 1974 can be found in: Rouvray, D.H. Isomer Enumeration Methods. Chem. Soc. Rev. 1974, 355-372.
11. Harary, F; Palmer, E. M.; Robinson, R. W.; Read, R.C. Pólya's contribution to chemical theory. In Chemical Applications of Graph Theory; Balaban, A. T., Ed.; Academic Press, London, 1976, p. 11-24.
12. Hässelbarth, W. A Note on Pólya enumeration theory. Theoret. Chim. Acta. (Berl.) 1984, 66, 91-110.
13. Dolhaine, H.; Zerfaβ, H.-R. Substitutionsisomere und Symmetrie - Ein Computer-Programm zur Erzeugung von Formeln der Substitutionsisomeren eines Moleküls. Chem. Ztg. 1981, 105, 365-369.
14. Dolhaine, H. A Computer Program for the Enumeration of Substitutional Isomers. Computers & Chemistry 1981, 5, 41-48. S ee also the note by Dolhaine, H.; Garavelli, J. S.; Leonard, J. E. Comments on Papers Concerning Computer Enumeration of Permutation Isomers. Computers & Chemistry 1986, 10, 239-240.
15. Dolhaine, H. A Computer Program for the Enumeration of Substitutional Isomers. Computers & Chemistry 1981, 5, 41-48. S ee also the note by Dolhaine, H.; Garavelli, J. S.; Leonard, J. E. Comments on Papers Concerning Computer Enumeration of Permutation Isomers. Computers & Chemistry 1986, 10, 239-240.
16. Dolhaine, H. Spins und Substitutionsisomerie. Chem. Ztg. 1980, 104, 287-290.
17. Hansen P. J.; Jurs, P.C. Chemical Applications of Graph Theory. Part II. Isomer Enumeration. J. Chem. Ed. 1988, 65, 661-664.
18. Novak, I. Inverse Problem of Isomer Enumeration. J. Chem. Ed. 1994. 71, 512-513.
19. Garavelli, J. S.; Leonhard, J. E. Improvements in the Computer Enumeration of Permutation Isomers. Computers & Chemistry 1985, 9, 133-147.
20. Leonhard, J. E. Isomer Numbers of Nonrigid Molecules. The Cyclohexane Case. J. Phys. Chem. 1977, 81, 2212-2214.
21. Balasubramanian, K. Combinatorial Enumeration of Chemical Isomers. lnd. J. Chem. 1978, 16B, 1094-1096.
22. 70). J. Phys. Chem. 1993, 97, 6990-6998.
23. h Group. An Application to Systematic Enumeration of Dodecahedrane Derivatives. Bull. Chem. Soc. Jpn. 1990, 63, 2759-2769.
24. Kerber, A.; Laue, R.; Wieland, T. Discrete Mathematics for Combinatorial Chemistry. Manuscript in preparation. See also: Wieland, T. Combinatorics of combinatorial chemistry. J. Math. Chem. 1997, 21, 141-157.
25. Kerber, A.; Laue, R.; Wieland, T. Discrete Mathematics for Combinatorial Chemistry. Manuscript in preparation. See also: Wieland, T. Combinatorics of combinatorial chemistry. J. Math. Chem. 1997, 21, 141-157.
26. Lunn, C.; Senior, J.K. Isomerism and Configuration. J. Phys. Chem. 1929, 33. 1027-1079. For benzene see pages 1054 f.
27. e.g. Mathematica: A System for Doing Mathematics by Computer, Wolfram Res. Inc., Champain, III. USA. This program was i.a. chosen because it is in widespread use within the scientific community. See e.g.: Davies, N. D. Computing in Spectroscopy: Discussion Meeting at EUCMOS XXIV in Prague - 27 August 1998. Spectroscopy Europe 1998, 10/4, 22-24.
28. e.g. Mathematica: A System for Doing Mathematics by Computer, Wolfram Res. Inc., Champain, III. USA. This program was i.a. chosen because it is in widespread use within the scientific community. See e.g.: Davies, N. D. Computing in Spectroscopy: Discussion Meeting at EUCMOS XXIV in Prague - 27 August 1998. Spectroscopy Europe 1998, 10/4, 22-24.
29. http://www-orgc.tu-graz.ac.at/research/softnew.htm
30. 6h Skeletons. Symmetry-Itemized Enumeration and Symmetry Characterization by the Unit-Subduced Cycle Index Approach. J. Chem. Inf. Comput. Sci. 1999. 39, 151-163.
31. As of 11 / 1998, the CAS-Registry file contained approximately 18.6 million compounds.