SMILES. 2. Algorithm for generation of unique SMILES notation

نویسندگان

  • David Weininger
  • Arthur Weininger
  • Joseph L. Weininger
چکیده

(24) Ritter, G. L.; Isenhour, T. L. Minimal Spanning Tree Clustering of Gas Chromatographic Liquid Phases. Comput. Chem. 1977, 1, 145-153. Everitt, B. Cluster Analysis; Halsted: New York, 1974. Balaban, A. T. Chemical Graphs. XXXIV. Five New Topological Indices for the Branching of Tree-Like Graphs. Theor. Chim. Acra 1979, 53, 355-375. Balaban, A. T.; Motoc, I. Chemical Graphs. XXXVI. Correlations between Octane Number and Topological Indices of Alkanes. MATCH 1979, 5, 197-218. Read, R. C.; Comeil, D. G. The Graph Isomorphism Disease. J. Graph Theor. 1977, 1 , 339-363. Stobaugh, R. E. Chemical Substructure Searching. J. Chem. Inf. Compur. Sci. 1985, 25, 271-275. Lindsay, R. K.; Buchanan, B. G.; Feigenbaum, E. A,; Lederberg, J. Application of Arrificial Intelligence for Organic Chemistry; McGraw-Hill: New York, 1980. Balaban. A. T.: Hararv. F. Chemical Graohs. 4. Enumeration and drocarbons. I. The Formal Graph-Theoretical Description. MATCH 1976, 2, 63-90. Entriger, R. C.; Jackson, D. E.; Snyder, D. A. Distance in Graphs, Czech. Marh. J. 1976, 26, 283-296. Skorobogatov, V. A.; Khvorostov, P. V. Analiz Metricheskikh svoistv grafov. Vychisl. Sist. 1981, 91, 1-20. Balaban, A. T.; Mekenyan, 0.; Bonchev, D. Unique Description of Chemical Structures Based on Hierarchical Ordered Extended Connectivities (HOC Procedures). I. Algorithms for Finding Graph Orbits and Canonical Numbering of Atoms. J. Compur. Chem. 1985, 6, 538-551. Skorobogatov, V. A.; Dobrynin, A. A. Metric Analysis of Graphs. MATCH 1988, 23, 105-151. Polanskv. 0. E.: Bonchev. D. The Wiener Number of Grauhs. I. Generai Theory ‘and Changes Due to Graph Operations. niATCH 1987, 21, 133-186. . , Proposed Nomenclaturk’of Benzenoid Caticondensed Polycyclic Aromatic Hydrocarbons. Tetrahedron 1968,24,2505-25 16. Polansky, 0. E.; Rouvray, D. H. Graph-Theoretical Treatment of Aromatic Hy(30) Bonchev, D.; Mekenyan, 0.; Karabunarliev, S. The IVEC Algorithm for Coding of Chemical Compounds and Centric Ordering of Their Atoms and Bonds. Unpublished data.

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عنوان ژورنال:
  • Journal of Chemical Information and Computer Sciences

دوره 29  شماره 

صفحات  -

تاریخ انتشار 1989