Irredundant generation of isomeric molecular structures with some known fragmentsстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:The problem of exhaustive and irredundant generation was solved for the case of organic structural isomers sharing the same molecular formula and containing some predefined fragments-a set of arbitrary "core" fragments that are known in advance and may be used as ready construction units for generation along with separate atoms. The algorithm was implemented in the SMOG software, which had been described in an earlier publication in this Journal.(1) Some examples are presented to illustrate the correctness and performance of the algorithm.