SMARTS

Time for a quickie, well here we go...





Is it possible to save the aliphatic/aromatic/both (A),(a),(A,a) information in a SMARTS string from marvin sketch? I have tried to do this by using save as Query SMARTS and CA extended SMARTS but this information does not appear to be present in the output string (Marvin 3.5.5).





Thanks for your help.


Daniel.

Hi Daniel,





In SMARTS these query properties are usually encoded into the case of the atomic symbol, for example:

• smarts for aliphatic carbon (A -- uppercase): C
• aromatic carbon (a -- lowercase): c
• aromatic or aliphatic carbon (a,A -- It is using the #<atom number> form): [#6]
  
  
  

It is also valid to write: [#6;a] , [#6;A], [#6;a,A], but the above forms are more compact, so we chose them to export.





Best regards,


Szabolcs

great advice - thanks once again.


Daniel.