Exhaustive Generation of Organic Isomers. 1. Acyclic Structures

Journal of Chemical Information and Computer Sciences

Volumn 32, Issue 4, 1992, Pages 323-330

  Contreras, M L ^a   Valdivia, R ^a   Rozas, R ^a  

^a UNIVERSIDAD DE SANTIAGO DE CHILE   (Chile)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33751390770     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci00008a011     Document Type: Article

References (29)

1. Polya, G., Read, R.C. Combinatorial Enumeration of Graphs, Groups, and Chemical Compounds; Springer-Verlag: New York, 1987; pp 5874.
2. Balaban, A.T. Chemical Graphs. XXII. Valence Isomers of Heteroannulenes or of Substituted Annulenes. Coisomeric Cubic Multigraphs. Rev. Roum. Chim. 1974, 19, 1323-1342.
3. Balaban, A.T., Banciu, M., Ciorba, V. Annulenes: Benzo-, Hetero-, Homo-Derivatives, and Their Valence Isomers; CRC: Boca Raton, FL, 1987; Vol. 3.
4. Trinajstii, N., Jericevic, Z., Knop, J.V., Muller, W.R., Szymanski, K. Computer Generation of Isomeric Structures. Pure Appl. Chem. 1983, 55, 379-390.
5. Lindsay, R.K., Buchanan, B.G., Feigenbaum, E.A., Lederberg, J. Application of Artificial Intelligence for Organic Chemistry, McGraw-Hill: New York, 1980.
6. Bangov, I.P. Computer-Assisted Structure Generation from a Gross Formula. 3. Alleviation of the Combinatorial Problem. J. Chem. Inf. Comput. Sci. 1990, 30, 277-289.
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. Kvasnicka, V., Pospichal, J. Canonical Indexing and Constructive Enumeration of Molecular Graphs. J. Chem. Inf. Comput. Sci. 1990, 30, 99-105.
9. Read, R.C., Cameron, R.D., Colbourn, C.J., Wormald, N.C. Cataloguing the Graphs on 10 Vertices. J. Graph Theory 1985, 9, 551-562
10. Akutsu, T. A New Method of Computer Representation of Stereochemistry. Transforming a Stereochemical Structure into a Graph. J. Chem. Inf. Comput. Sci. 1991, 31, (3), 414.
11. Rucker, G., Rucker, C. Isocodal and Isospectral Points, Edges, and Pairs in Graphs and How to Cope with Them in Computerized Symmetry Recognition. J. Chem. Inf. Comput. Sci. 1991, 31, (3), 422.
12. Knop, J.V., Muller, W.R., Jericevic, Z., Trinajstii, N. Computer Enumeration and Generation of Trees and Rooted Trees. J. Chem. Inf. Comput. Sci. 1981, 21, 91-99.
13. Hendrickson, J.B., Parks, C.A. Generation and Enumeration of Carbon Skeletons. J. Chem. Inf. Comput. Sci. 1991, 31, 101-107.
14. Fruhbeis, H., Klein, R., Wallmeier, H. Computer-Assisted Molecular Design (CAMD)-An Overview. Angew. Chem. Int., Ed. Engl. 1987, 26, 403-418.
15. Harary, F. Graph Theory, Addison-Wesley: London, 1972; pp 3-40.
16. Toranzos, F.A. Introduccion a la Teoria de Grafos; Monograph No. 15, Series Mathematics; OEA: Washington, 1976.
17. McLafferty, F.W. Interpretation of mass spectra; W. A. Benjamin Inc.: New York, 1966; p 25.
18. Gutsche, C.D., Pasto, D.J. Fundamentals of Organic Chemistry; Prentice-Hall Inc.: Englewood Cliffs, NJ, 1975; 18-3, p 471.
19. Pine, S.H., Hendrickson, J.B., Cram, D.J., Hammond, G.S. Organic Chemistry, McGraw-Hill: New York, 1980; p 13.
20. Lederberg, J., Sutherland, G.L., Buchanan, B.G., Feigenbaum, E.A., Robertson, A.V., Duffield, A.M., Djerassi, C. Applications of Artificial Intelligence for Chemical Inference. I. The Number of Possible Organic Compounds. Acyclic Structures Containing C, H, O, and N. J. Am. Chem. Soc. 1969, 91, 2973.
21. 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.
22. Luinge, H.J., Van der Maas, J.H. AEGIS, an Algorithm for the Exhaustive Generation of Irredundant Structures. Chemom. Intell. Lab. Syst. 1990, 8, 157-165.
23. Read, R.C. Chemical Applications of Graph Theory, Balaban, A.T., Ed., Academic Press: New York, 1976; pp 11-60.
24. Sasaki, S., et al. A Computer Program for Generation of Constitutionally Isomeric Structural Formulas. J. Chem. Inf. Comput. Sci. 1984, 24, 220-229.
25. Contreras, M.L., Deliz, M., Rozas, R. Personal microcomputer based system of chemical information with topological structure data elaboration. J. Chem. Inf. Comput. Sci. 1987, 27, 163-167.
26. Contreras, M.L., Allendes, C., Alvarez, L.T., Rozas, R. Perception and Recognition of Digitized Molecular Structures. J. Chem. Inf. Comput. Sci. 1990, 30, 302-307.
27. Contreras, M.L., Rozas, R. Predictive Chemistry in CAMD. Proc. Struct. Mol. Spectr. Symp., Santiago, Chile, Sep 1991.
28. Contreras, M.L., Avila, M., Cabezas, A., Rojas, M.T., Rozas, R. Modelling of the algae pheromone receptor. Proc. XIX Chem. Latinoam. Congr., Buenos Aires, Argentina, Nov 1990.
29. Rozas, R., Morales, J., Vega, D. Artificial Smell Detection for Robotic Navigation. IEEE Proc. ICAR 1991, 1730-1733.