A ring-imbedding index and its use in substructure searching

Journal of Chemical Information and Computer Sciences

Volumn 37, Issue 1, 1997, Pages 92-97

  Lipkus, Alan H ^a  

^a Chemical Abstracts Service   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0038354182     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci960093x     Document Type: Article

References (9)

1. Bonchev, D.; Mekenyan, O.; Trinajstić, N. Topological Characterization of Cyclic Structures. Int. J. Quantum Chem. 1980, 17, 845-893.
2. Mekenyan, O.; Bonchev, D.; Trinajstić, N. Algebraic Characterization of Bridged Polycyclic Compounds. Int. J. Quantum Chem. 1981, 19, 929-955.
3. Randić, M. Ring ID Numbers. J. Chem. Inf. Comput. Sci. 1988, 28, 142-147.
4. Nilakantan, R.; Bauman, N.; Haraki, K. S.; Venkataraghavan, R. A Ring-Based Chemical Structural Query System: Use of a Novel Ring-Complexity Heuristic. J. Chem. Inf. Comput. Sci. 1990, 30, 65-68.
5. Bonchev, D.; Balaban, A. T.; Liu, X.; Klein, D. J. Molecular Cyclicity and Centricity of Polycyclic Graphs. I. Cyclicity Based on Resistance Distances or Reciprocal Distances. Int. J. Quantum Chem. 1994, 50, 1-20.
6. Harary, F. Graph Theory; Addison-Wesley: Reading, MA, 1969; p 39.
7. Bonchev, D. The Problems of Computing Molecular Complexity. In Computational Chemical Graph Theory; Rouvray, D. H., Ed.; Nova Science Publishers: New York, 1990; pp 33-63.
8. Gutman, I.; Ruscić, B.; Trinajstić, N.; Wilcox, C. F., Jr. Graph Theory and Molecular Orbitals. XII. Acyclic Polyenes. J. Chem. Phys. 1975, 62, 3399-3405.
9. For example, all the bonds in the CAS connection table for ethylenediamine are chain bonds, whereas all the bonds for the ethylenediamine-manganese chelate are ring bonds.