Abstract
In areas such as retrieval, QSAR, synthesis design, reaction indexing, and structure display, ring analysis is required as a descriptive utility and to complement other structural analyses. Finding those rings necessary and sufficient for unambiguous representation, in an efficient manner and for the worst cases is not trivial. Issues include the 2-D representation of 3-D structures, the definition and perception of a ring set, and whether vertex and cut-vertex graphs simplify the analysis. Generic and partial/sub structures cause particular problems. Substructure queries can be the worst defined, introducing problems for structural conventions and ring/chain differentiation. After ring perception, it is necessary to select and represent the information relevant to a particular application. This can be used as a condensation, to enable more efficient matching, and as an expression, to give more detail to reduced graphs.
It was with great sadness that the author received the news that Cheng Qian of Chemical Abstracts Service died on 1 August 1990 after a long fight against cancer. His charming personality, dedication and deep mathematical understanding of areas such as ring perception make his death a tremendous loss to us all, and the author therefore wishes to dedicate this paper to his memory.
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References
Lynch M.F. ‘R & D in chemical information science: retrospect and prospect’. In Chemical Structures, the International Language of Chemistry: Warr W.A., Ed.; Springer-Verlag: Berlin, 1988; pp. 1–10.
‘Strained Organic Compounds’. Chem. Rev. 1989, 89 (5).
‘Computer-assisted Structure Elucidation ’; Gray, N.A.B.; Wiley Interscience: New York, 1986.
Downs G.M.; Gillet V.J.; Holliday J.D.; Lynch M.F. ‘Theoretical aspects of ring perception, and development of the Extended Set of Smallest Rings (ESSR) concept’. J. Chem. Inf. Comput. Sci. 1989, 29, 187–206.
Nickelsen, H. ‘Ringbegriffe in der Chemie-Dokumentation’. Nachr. Dok. 1971, 3, 121–123 (and associated microfiche).
Grateful thanks to Cheng Qian of Chemical Abstracts Service for provision of this example.
Plotkin, M. ‘Mathematical Basis of Ring-finding Algorithms in CIDS’. J. Chem. Doc. 1971, 11, 60–63.
Corey E.J.; Wipke W.T.; Cramer R.D.; Howe W.J. ‘Techniques for Perception by a Computer of Synthetically Significant Structural Features in Complex Molecules’. J. Am. Chem. Soc. 1972, 94 (2), 431–439.
Corey E.J.; Petersson G.A. ‘An Algorithm for Machine Perception of Synthetically Significant Rings in Complex Cyclic Organic Structures’. J. Am. Chem. Soc. 1972, 94 (2), 460–465.
Wipke W.T.; Dyott T. ‘Use of Ring Assemblies in a Ring Perception Algorithm’. J. Chem. Inf. Comput. Sci. 1975, 15, 140–144.
Downs G.M.; Gillet V.J.;.Holliday J.D.; Lynch M.F. ‘Computer Storage and Retrieval of Generic Chemical Structures in Patents. 9. An Algorithm to Find the Extended Set of Smallest Rings (ESSR) in Structurally Explicit Generics’. J. Chem. Inf. Comput. Sci. 1989 29 207–214
Gillet V.J.; Downs G.M.; Holliday J.D.; Lynch M.F.; Dethlefsen W. ‘Searching a Full Generics Database’. In these Proceedings.
Stiegler G.; Maier B.; Lenz H. ‘Automatic Translation of GENSAL Representations of Markush Structures into GREMAS Fragment Codes at IDC’. In these Proceedings.
Downs G.M.; Poirette A.R.; Willett P.; Walsh P. ‘Evaluation of Similarity Searching Methods Using Activity and Toxicity Data’. In these Proceedings.
Downs G.M.; Gillet V.J.; Holliday J.D.; Lynch M.F. ‘A Review of Ring Perception Algorithms for Chemical Graphs’. J. Chem. Inf. Comput. Sci. 1989, 29, 172–187.
Matyska L. ‘Fast Algorithm for Ring Perception’. J. Comp. Chem. 1988, 9 (5), 455–459.
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© 1993 Springer-Verlag Berlin Heidelberg
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Downs, G. (1993). Rings — The Importance of Being Perceived. In: Warr, W.A. (eds) Chemical Structures 2. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-78027-1_19
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DOI: https://doi.org/10.1007/978-3-642-78027-1_19
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