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.
Asked
Active
Viewed 1,213 times
15
-
Do you care only for structural isomers, or do you need spatial isomers too? I'm sure including the latter makes it a much harder problem. – Nicolau Saker Neto Jan 22 '14 at 23:38
-
Only structural isomers. – JonathanReez Jan 22 '14 at 23:39
-
I wouldn't be astonished if A. T. Balaban has published something on this. Apart from his great book on pyrylium salts, he has spent decades on the application of graph theory in chemistry. – Klaus-Dieter Warzecha Jan 23 '14 at 00:30
-
2Wow, that code listed is awful. It really hurts my eyes! – Jori Apr 19 '15 at 12:40
-
Depending on the level of complexity, you may want to consider statistical approaches (treating isomers as populations) too. – charlesreid1 Jun 06 '15 at 01:37
-
You can form a cyclic isomer many times, though unstable. For ex. the cyclo-propane is highly unstable because of ring strain. How would an algorithm take care of this? – anshabhi Jun 13 '15 at 10:54
1 Answers
4
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.
Buttonwood
- 29,590
- 2
- 45
- 108