Maximum Common Substructures of Organic Compounds Exhibiting Similar Infrared Spectra
نویسندگان
چکیده
Information about the unknown chemical structure of an organic compound can be obtained by comparing the infrared spectrum with the spectra of a spectral library. The resulting hitlist contains compounds exhibiting the most similar spectra. A method based on the maximum common substructure concept has been developed for an automatic extraction of common structural features from the hitlist structures. A set of substructures is derived that are characteristic for the query structure. Results can be used as structural restrictions in isomer generation.
منابع مشابه
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عنوان ژورنال:
- Journal of Chemical Information and Computer Sciences
دوره 38 شماره
صفحات -
تاریخ انتشار 1998