Sunday, October 20, 2019

organic chemistry - Finding the number of cyclic isomers algorithmically


Is there an algorithm for finding the number of cyclic isomers a given compound might have?


I've found a general algorithm for all isomers: link, but I'm not sure how to apply it for cyclic isomers only.



Answer



If I remember correctly, several years ago I stumbled over the SMOG program addressing this question (description here). The software requestested sum formula and a selection of allowed structural elements, cyclic substructures were among them. Maybe the algorithms implemented are not the first ones to answer such a question, yet publications like this showcase continuing interest in this field, too.


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