Molecules in Silico: A Graph Description of Chemical Reactions
نویسندگان
چکیده
A general mathematical description, mostly in terms of graph theory, is given for reactions of organic chemistry. The corresponding computer program generates all products that can result from a given set of starting materials interacting according to a given set of reaction schemes. Example reactions from combinatorial chemistry, synthetic organic chemistry, and mass spectroscopic structure elucidation are considered in detail.
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عنوان ژورنال:
- Journal of chemical information and modeling
دوره 47 3 شماره
صفحات -
تاریخ انتشار 2007