Ring-chain tautomerization

User 162d60ff7f

12-04-2013 11:21:43

I wonder if the option below can be used with canonical tautomer option?

Ring-chain tautomerization is allowed: this option can be activated when "All tautomers" function is selected. If it is checked, tautomer generation will take into account the possibility of ring closure



Also, where can I learn more about how ring closure or opeinf algorithm works?

User 162d60ff7f

22-04-2013 21:50:10

anybody can rely on my question?

User 851ac690a0

23-04-2013 09:41:51



The ring-chain tautomerization is an ongoing development. It is available in limited form only in case of the all tautomer generation option.  Only the 5-6 membered ring-closing tautomerization direction considered in the next cases: 

"H Donor atom":   R-OH, R-SH, R-NH,  R-SeH,R-TeH,R-PH

"Keto Accptor atoms"  =Se,=Te, =O, =S.

An example for this input structure "OCCCC=[Te]" given on the attached figure.

It can occures in the  GUI that the generated ring-structure is not cleaned. In this case Click on the "Strucutre ==> Clean2D" options on the result table.