Computer-Assisted Structure Generation from a Gross Formula. 3. Alleviation of the Combinatorial Problem

Journal of Chemical Information and Computer Sciences

Volumn 30, Issue 3, 1990, Pages 277-289

  Bangov, Ivan P ^a  

^a INSTITUTE OF MATHEMATICS AND INFORMATICS   (Bulgaria)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0038896032     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci00067a012     Document Type: Article

References (22)

1. Bangov, I. P.; Kanev, K. Computer-Assisted Structure Generation from a Gross Formula. II. Multiple Bond Unsaturated and Cyclic Compounds. Employment of Fragments. J. Math. Chem. 1988, 2, 31-48.
2. Lederberg, J. Topology of Molecules. In The Mathematical Science; The MIT Press: Cambridge, MA, 1969; p 37.
3. Masinter, L. M.; Sridharan, J.; Lederberg, J.; Smith, D. H. Application of Artificial Intelligence for Chemical Inference. XII. Exhaustive Generation of Cyclic and Acyclic Isomers. J. Am. Chem. Soc. 1974, 96, 7702-7714.
4. Masinter, L. M.; Sridharan, N. S.; Carhard, R. E.; Smith, D. H. Application of Artificial Intelligence for Chemical Inference. XIII. Labeling of Objects Having Symmetry. J. Am. Chem. Soc. 1974, 96, 7714-7723.
5. Kudo, Y.; Sasaki, S. The Connectivity Stack, a New Format for Representation of Organic Chemical Structures. J. Chem. Doc. 1974, 14, 200-202.
6. Kudo, Y.; Sasaki, S. Principle for Exhaustive Enumeration of Unique Structures Consistent with Structural Information. J. Chem. Inf. Comput. Sci. 1975, 16, 43-49.
7. Funatsu, K.; Miyabaiyashi, N.; Sasaki, S. Further Development of Structure Generation in the Automated Structure Elucidation System CHEMICS. J. Chem. Inf. Comput. Sci. 1988, 28, 18-28.
8. Faradjiev, I. A. Constructive computation of combinatorial objects. In Algorithmic Investigations in Combinatorics; Faradjiev, I. A., Ed.; Nauka: Moscow, 1978; p 11 (in Russian).
9. Cristie, 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.
10. Shelly, C. A.; Hays, T. R.; Roman, R. V.; Munk, M. E. An Approach to Automated Partial Structure Expansion. Anal. Chim. Acta 1978, 103, 121-132.
11. Lipkus, A. H.; Munk, M. E. Automated Classification of Candidate Structures for Computer-Assisted Structure Elucidation. J. Chem. Inf. Comput. Sci. 1988, 28, 9-18.
12. Carhart, R. A.; Smith, D. H.; Brown, H.; Djerassi, C. Applications of Artificial Intelligence for Chemical Inference. XVII. An approach to Computer-Assisted Elucidation of Molecular Structure. J. Chem. Inf. Comput. Sci. 1975, 97, 5755-5762.
13. Carhart, R. E.; Smith, D. H.; Gray, N. A. B.; Nourse, J. G.; Djerassi, C. GENOA: A Computer Program for Structure Elucidation Utilizing Overlapping and Alternative Substructures. J. Org. Chem. 1981, 46, 1708-1718.
14. Bangov, I. P. Computer-Assisted Generation of Molecular Structures from a Gross Formula. I. Acyclic Saturated Compounds. Commun. Math. Chem. 1983, 14, 235-246.
15. Gillert, W.; Kuestner, H.; Hellwich, M.; Kaestner, H., Eds.; VEB Bibliographisches Institute: Leipzig, 1975; p 688.
16. Bangov, I. P. Use of the 13C-NMR Chemical Shift/Charge Density Linear Relationship for Recognition and Ranking of Chemical Structures. Anal. Chim. Acta 1988, 209, 29-43.
17. Bangov, I. P. Use of, 3C NMR Chemical Equivalent Signals and Topological Symmetry for Removal of Redundant Structures. Commun. Dep. Chem. Bulg. Acad. Sci. 1988, 21, 194-199.
18. Gasteiger, J.; Marsili, M. Iterative Partial Equalization of Orbital Electronegativity—A Rapid Access to Atomic Charges. Tetrahedron 1980, 36, 3219-3288.
19. Morgan, H. L. The Generation of a Unique Machine Description for Chemical Structures—A Technique Developed at Chemical Abstract Service. J. Chem. Soc. 1965, 5, 107-113.
20. Balaban, A. T.; Mekenyan, O.; Bonchev, D. Unique Description of Chemical Structures on Hierarchically Ordered Extended Connectivities (HOC Procedures). I. Algorithms for Finding Graph Orbits and Canonical Numbering of Atoms. J. Comput. Chem. 1985, 6, 538-551.
21. Filip, P. A.; Balaban, T. S.; Balaban, A. T. A New Approach for Devising Local Graph Invariants: Derived Topological Indices with Low Degeneracy and Good Correlation Ability. J. Math. Chem. 1987, 1, 61-83.
22. Breitmaier, E.; Voelter, W. I. C. NMR Spectroscopy, Erbel, H. F., Ed.; Verlag Chemie: Weinheim and New York, 1978.