Smirks

Hi,


I was a looking for some information on smirks. As per my knowledge, molsmart (daylight) and ocem (Open eye) can generate this format. In the recent updates of marvin sketch, i couldn't find this format, although i have seen people discussing about this format.


My question -


Whether extension files of smiles or smart could be named as smirks?


(which is available on marvin chemsketch)-- As per the defination of smirks from daylight and open eye. What is the extension format of smirks?





On these website they have mentioned it can represent even canonical (kekule) structure, retrosynthesis etc. It seems it has replaced the conventional format as it represents such complex forms of reaction with great precision in database search.





Please correct me if i am wrong and please add the application part and generation of this format.





Thanks in anticipation for the above question.





Manish Biyani

Hi,





You are right, we do not distinguish between smarts and smirks. (Basically smirks is a smarts expression containing a reaction.) You should use smarts whenever you intend to use smirks.





Best regards,


Szabolcs

Thank you very much for your response.





Regards,





Manish