MarvinSketch Applet :: Extraction of R Group IDs

Hi,

I am currently trying to set up a Marvin Sketch Applet for a web service. I extract the molecular information from the Sketcher using the JMSketch.getMol() command, which exports the current molecule as SMILES. R-Groups are annotated in this string as

• , but no difference is made between the different R Group numbers (R1, R2, and so on). I would need to extract this information somehow though. Is there an easy way to do so ?
  
  

  Thank you very much for your support !

  
  

  Matthias

Dear Matthias,

R-groups are not supported in SMILES format. I suggest to try mrv or cxsmiles if you need a one line notation instead.

 

Regards,

Peter

Thank you very much for this information, Peter. The cxsmiles format is working fine for me.

 

All the best,

Matthias