Abstract
This paper will give a brief historical survey of the development of standard notations for chemical structures, including structure diagrams, nomenclature and line notations. The more recent development of standard computer formats for the representation of chemical structures and associated data will then be discussed, and the paper will conclude with a summary of the present state, and future prospects, of a standard connection table format for the exchange of data.
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References
Flood, W.E., The Origins of Chemical Names’. London: Oldbourne (1963).
Gordon, J.E. and Brockwell, J.C., ‘Chemical Inference 1. Formalization for the Language of Organic Chemistry: Generic Structural Formulas’, Journal of Chemical Information and Computer Sciences 23 117–134 (1983).
Rush, J.E. ‘Handling Chemical Structure Information’, Annual Review of Information Science and Technology 13 209–62 (1978).
Godly, E. ‘Towards Standard Representations of Chemical Structure’, Chemical Structure Association Newsletter (2) 11–13 (1983).
Chemical Substance Index Names’. Chemical Abstracts Index Guide, Appendix IV. American Chemical Society (1989). [Also available separately as ‘Naming and Indexing Chemical Substances for Chemical Abstracts’, CAS Reprint 298.]
Nickon, A. and Silversmith, E.F., ‘Organic Chemistry: the Name Game’, Oxford: Pergamon (1987).
International Union of Pure and Applied Chemistry, Commission on the Nomenclature of Inorganic Chemistry, ‘The Nomenclature of Inorganic Chemistry. 2nd Edition’, Pure and Applied Chemistry 28 1–110 (1971).
International Union of Pure and Applied Chemistry, Commission on the Nomenclature of Organic Chemistry, ‘The Nomenclature of Organic Chemistry. Sections A, B, C, D, E, F and H’, Oxford: Pergamon (1979).
Lees, R. and Smith, A.F. (editors), ‘Chemical Nomenclature Usage’, Chichester: Ellis Horwood (1983).
Loening, K.L., ‘Standardization of Chemical Nomenclature’ (pp. 53–57)
Godly, E.W., ‘Standardization of Chemical Nomenclature in Government Legislation and Documentation’ (pp. 58–68)
Egan, H., ‘The Role of the United Kingdom in Chemical Nomenclature’ (pp. 69-73)
Wiswesser, W.J., ‘Historic Development of Chemical Notations’, Journal of Chemical Information and Computer Sciences 25 258–263 (1985).
International Union of Pure and Applied Chemistry. Commission on Codification, Ciphering and Punched Card Techniques, ‘Rules for IUP AC Notation for Organic Compounds’, Longmans (1961).
Smith, E.G. and Baker, P.A., ‘The Wiswesser Line-Formula Chemical Notation’, 3rd Edition, Philadelphia: Chemical Information Management Inc. (1972).
Baker, P.A. (ed.), ‘The Wiswesser Line-Formula Chemical Notation. Amended Rules 1985’, Chemical Structure Association (1985).
Loening, K.L., ‘Poster Session: Conventions, Practices and Pitfalls in Drawing Chemical Structures’, in Chemical Structures. The International Language of Chemistry, ed. W.A. Warr, pp. 413–423. Heidelberg: Springer-Verlag (1988).
Cahn, R.S., Ingold, C.K. and Prelog, V. ‘Specification of Molecular Chirality’, Angewandte Chemie International Edition in English 5 385–415 (1966).
Prelog, V. and Helmchen, G., ‘Basic Principles of the CIP- System and Proposals for a Revision’, Angewandte Chemie International Edition in English 21 567–583 (1982).
Ash, J.E., ‘Connection Tables and their Role in a System’, in Chemical Information Systems, ed. J.E. Ash and E. Hyde. Chichester: Ellis Horwood (1975).
Barnard, J.M., Towards a Standard Interchange Format for Chemical Structure Data’, in Proceedings of the 12th International Online Information Meeting, pp. 605–609, Oxford: Learned Information (1988).
Protein Databank File Record Formats’. Department of Chemistry, Brookhaven National Laboratory, Upton, NY 11973 (1979).
Brown, I.D., ‘Standard Crystallographic File Structure’, Acta Crystallographica A39 216–224 (1983).
Gund, P., Barry, D.C., Blaney, J.M., Cohen, N.C., ‘Guidelines for Publications in Molecular Modelling Related to Medicinal Chemistry’, Journal of Medicinal Chemistry 31 2230–2234 (1988).
Bebak, H., Buse, C., Donner, W.T., Hoever, P., Jacob, H., Klaus, H., Pesch, J., Rmelt, J., Schilling, P., Woost, B. and Zirz, C. ‘The Standard Molecular Data Format (SMD Format) as an Integration Tool in Computer Chemistry’ Journal of Chemical Information and Computer Science 29 1–5 (1989).
Gasteiger, J., Hendriks, B.M.P., Hoever, P., Jochum, C., Somberg, H. JCAMP-CX. A Standard Exchange Format for Chemical Structure Information in Computer Readable Form\ Applied Spectroscopy (in press).
McDonald, R.S., Wilks, P.A., ‘JCAMP-DX: A Standard Form for Exchange of InfraRed Spectra in Computer-Readable Form’, Applied Spectroscopy 42 151–162 (1988).
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Barnard, J.M. (1989). Standard representations for chemical information. In: Collier, H.R. (eds) Chemical Information. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-75165-3_21
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DOI: https://doi.org/10.1007/978-3-642-75165-3_21
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-540-51804-4
Online ISBN: 978-3-642-75165-3
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