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Method for relating the structure and properties of chemical compounds

Abstract

THE structure diagrams of chemical compounds are widely used in the communication of chemistry. They are also used in chemical information systems, mainly as keys for the retrieval of associated information1. However some chemical information systems hold property data as well as structure diagrams in machine-readable forms2–5. If structure-property relationships could be investigated easily within chemical information systems, then the usefulness of the systems would be considerably increased. Described below are some results which have been obtained during investigation of structure–property relationships using a combination of regression analysis and some techniques of chemical structure handling used in information systems.

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ADAMSON, G., BUSH, J. Method for relating the structure and properties of chemical compounds. Nature 248, 406–407 (1974). https://doi.org/10.1038/248406a0

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