Automatic Enumeration of All Connected Subgraphs

Match

Volumn 41, Issue , 2000, Pages 145-149

  Rücker, Gerta ^a   Rücker, Christoph ^a  

^a UNIVERSITY OF FREIBURG   (Germany)

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[No Author keywords available]

Indexed keywords

EID: 0000443217     PISSN: 03406253     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (13)

1. Bertz, S.H.; Herndon, W.C. Similarity of Graphs and Molecules. In Artificial Intelligence Applications in Chemistry, (Pierce, T.H.; Hohne, B.A., Eds.), ACS, Washington, 1986, pp. 169-175.
2. Bertz, S.H.; Sommer, T.J. Rigorous Mathematical Approaches to Strategic Bonds and Synthetic Analysis Based on Conceptually Simple New Complexity Indices. Chem. Commun. 1997, 2409-2410.
3. Bonchev, D. Novel Indices for the Topological Complexity of Molecules. SAR and QSAR in Environm. Res. 1997, 7, 23-43.
4. S. H. Bertz and D. Bonchev, private communications. D. Bonchev also informed us on the existence of a computer program for the present purpose written by Dr. K. Gordeeva at MDL, San Leandro, CA.
5. Bone, R.G.A.; Villar, H.O. Exhaustive Enumeration of Molecular Substructures. J. Comput. Chem. 1997, 18, 86-107.
6. Rücker, G.; Rücker, C. Counts of All Walks as Atomic and Molecular Descriptors. J. Chem. Inf. Comput. Sci. 1993, 33, 683-695.
7. Rücker, G.; Rücker, C. Walk Counts, Labyrinthicity, and Complexity of Acyclic and Cyclic Graphs and Molecules. J. Chem. Inf. Comput. Sci., submitted.
8. For recent surveys on complexity measures see (a) Bonchev, D.; Seitz, W.A., The Concept of Complexity in Chemistry. Chapter 11 in Concepts in Chemistry: Contemporary Challenge (Rouvray, D.H., Ed.), Research Studies Press, Taunton, U.K., 1997, pp.353-381.
9. (b) Bonchev, D. Overall Connectivity and Topological Complexity: A New Tool for QSPR/QSAR. Chapter 8 in Topological Indices and Related Descriptors in QSAR and QSPR (Devillers, J.; Balaban, A.T., Eds.), Gordon & Breach, 1999, pp. 361-401.
10. (c) Bertz, S.H.; Zamfirescu, C. New Complexity Indices Based on Edge Covers, MATCH, in press.
11. (d) Randic, M. On the Concept of Molecular Complexity, Croat. Chem. Acta, in press.
12. The smallest structural units counted as subgraphs in our procedure are single edges, while the authors of references 1-3 counted single vertices also. Thus, to be exact, the numbers obtained by our procedure are smaller by n than those reported in refs 1-3.
13. 9) corresponds to 23 subgraphs, whereas our program found (correctly) 24 subgraphs.