References

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  2. MATCH (Vol. 27): Generator für molekulare Graphen, Nomenklaturfragen; Kerber, A., Ed.; 1992.

  3. Shelley, C.A.; Hays, T.R.; Munk, M.E.; Roman, R.V. An Approach to Automated Partial Structure Expansion. Anal. Chim. Acta 1978, 103, 121-132.

  4. Funatsu, K.; Miyabayaski, N.; Sasaki, S. Further Development of Structure Generation in the Automated Structure Elucidation System CHEMICS. J. Chem. Inf. Comput. Sci. 1988, 28, 18-28.

  5. Christie, B.D.; Munk, M.E. Structure Generation by Reduction: A New Strategy for Computer-Assisted Structure Elucidation. J. Chem. Inf. Comput. Sci. 1988, 28, 87-93.

  6. Masinter, L.M.; Sridharan, N.S.; Lederberg, J.; Smith, D.H. Applications of Artificial Intelligence for Chemical Inference. XII. Exhaustive Generation of Cyclic and Acyclic Isomers. J. Am. Chem. Soc. 1974, 96, 7702-7714.

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  8. Carhart, R.E.; Smith, D.H.; Gray, N.A.; Nourse, J.G.; Djerassi, C. GENOA: A Computer Program for Structure Elucidation Utilizing Overlapping and Alternative Substructures. J. Org. Chem. 1981, 46, 1708-1718.

  9. Zhu, S.; Zhang, J. Exhaustive Generation of Structural Isomers for a Given Empirical Formula - A New Algorithm. J. Chem. Inf. Comput. Sci. 1982, 22, 34-38.

  10. Kerber, A.; Laue, R.; Moser, D. A Structure Generator for Molecular Graphs. Anal. Chim. Acta 1990, 235, 2973-2976 (in German).

  11. Grund, R. Construction of molecular graphs with given hybridizations and non-overlapping fragments. Bayreuther Mathem. Schr. 1995, 49, 1-113 (in German).

  12. Read, R.C. Every-one a Winner. Ann. Discr. Math. 1978, 2, 107-120.

  13. Molodtsov, S.G. Computer-Aided Generation of Molecular Graphs. Preprint, 1993.

  14. Kerber, A. Characteristics of Wreath Products and Some Applications to Representation Theory and Combinatorics. Discr. Math. 1975, 13, 13-30.

  15. Kerber, A. Algebraic Combinatorics Via Finite Group Actions. BI-Verlag, Mannheim, 1991.

  16. Grund, R. Symmetry classes of mappings and the construction of discrete structures. Bayreuther Mathem. Schr. 1990, 31, 19-54 (in German).

  17. Grund, R.; Hager, R.; Herrmann, F.; Kerber, A.; Laue, R.; Weber, W. Groups, Graphs and Isomers. Software Development in Chemistry, 5, J. Gmehling, editor. Springer Verlag 1991.

  18. Grund, R.; Kerber, A.; Laue, R. MOLGEN, a computer algebra system for the construction of molecular graphs. MATCH 1992, 27, 87-131 (in German).

  19. Benecke, C.; Grund, R; Kerber, A.; Laue, R.; Wieland, T. Chemical Education via MOLGEN. J. Chem. Edu. 1995, 72, 403-406.

  20. Benecke, C.; Grund, R; Hohberger, R.; Kerber, A.; Laue, R.; Wieland, T. MOLGEN+, a generator of connectivity isomers and stereoisomers for molecular structure elucidation. Anal. Chim. Acta. 1995314, 141-147.

  21. Benecke, C.; Grund, R; Hohberger, R.; Kerber, A.; Laue, R.; Wieland, T. MOLGEN, a computer algebra system for the generation of molecular graphs. To appear in Proc. of the Conf. on Computer Algebra in Science and Engineering 1994, Bielefeld.

  22. Benecke, C.; Grund, R; Hohberger, R.; Kerber, A.; Laue, R.; Wieland, T. Chemical Isomerism, a Challenge for Algebraic Combinatorics and for Computer Science. In: Cohen., G.; Giusti, M.; Mora, T. Applied Algebra, Algebraic Algorithms and Error-Correcting Codes. Lec. Not. Comput. Sci., Springer Publ. 1995, 948.

  23. Grüner, T.; Laue, R.; Meringer, M. Algorithms for Group Actions: Homomorphism Principle and Orderly Generation Applied to Graphs. Paper presented at DIMACS '95, Rutgers University.

  24. Brown, H.; Hjelmeland, L.; Masinter, L. Constructive Graph Labeling Using Double Cosets. Discr. Appl. Math. 1974, 7, 1-30.

  25. Nourse, J.G.; Smith, D.H.; Carhart, R.E.; Djerassi, C. Exhaustive Generation of Stereoisomers for Structure Elucidation. J. Am. Chem. Soc. 1979, 101, 1216-1223.

  26. Abe, H.; Hayasaka, H.; Miyashita, Y.; Sasaki, S. Generation of Stereoisomeric Structures Using Topological Information Alone. J. Chem. Inf. Comput. Sci. 1984, 24, 216-219.

  27. Zlatina, L.A.; Elyashberg, M.E. Generation of Stereoisomers and their Spatial Models Corresponding to the Given Molecular Structure. MATCH 1992, 27, 191-207.

  28. Wieland, T. Generation, Enumeration, and Construction of Stereoisomers. MATCH 1994, 31, 153-203 (in German).

  29. Sims, C.C. Computation with Permutation Groups. Proc. Sec. Symp. Symb. Alg. Manip. Petrick, S.R., editor. ACM, 1979, 23-28.

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  31. Wieland, T. Enumeration, Generation, and Construction of Stereoisomers of High-Valence Stereocenters. J. Chem. Inf. Comput. Sci. 1995, 35, 220-225.

  32. Pearlman, R.S. Rapid Generation of High Quality Approximate 3D Molecular Structures. Chem. Des. Auto. News 1987, 2, 1/5-6

  33. Gasteiger, J.; Rudolph, C.; Sadowski, J. Automatic Generation of 3D-Atomic Coordinates for Organic Molecules. Tetrah. Comput. Meth. 1990, 3, 537-547.

  34. Sadowski, J.; Gasteiger, J. From Atoms and Bonds to Three-Dimensional Atomic Coordinates: Automatic Model Builders. Chem. Rev. 1993, 93 , 2567-2581.

  35. Allinger, N.L. MM2. A Hydrocarbon Force Field Utilizing V 1 and V2 torsional terms. J. Am. Chem. Soc. 1977, 99, 8127-8134.

  36. Zlatina, L.A. Mathematical models of the Generation of Stereoisomers and the Construction of Space Models of Molecules. Ph.D. Thesis. All-Union Research Institute of Organic Synthesis. Moscow, 1991 (in Russian).

  37. MOLGEN+ can be obtained directly from the authors.

  38. SpecInfo is sold by Chemical Concepts, Boschstr. 12, 69442 Weinheim, Germany.

  39. Wieland, T. The Use of Structure Generators in Predictive Pharmacology and Toxicology. Submitted to Arzneim.-Forsch./Drug res. 1995.