Computer Representation and Searching of Chemical Substances
Chemical structures are typically represented in computer programs as simple graphs, where the atoms are represented by a list of nodes and the bonds by a list of non-directional edges. We will describe an extension to such a representation which allows properties to be identified with a defined subgraph in a structure; these properties are fully searchable at a substructure level. A description of the representation will be given and examples of searching capabilities will be illustrated. An implementation of these techniques has been applied to homopolymers, copolymers, non-stoichiometric mixtures, formulations, and ‘superatoms’. Other potential uses will also be discussed. These extensions to chemical representation allow us to represent and search a much broader class of chemical substances than the set of discrete chemical structures which have previously been handled.
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- 2.MACCS-II is a proprietary product of Molecular Design Limited, 2132 Farallon Drive, San Leandro, CA 94577, U.S.A. See: Ahrens, E.K.F. ‘Customisation for Chemical Database Applications’. In Chemical Structures: The International Language of Chemistry; Warr, W.A., Ed.; Springer-Verlag: Heidelberg, 1988; pp. 97–111.Google Scholar
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