I'm not really a chemoinformaticien but more a chemist. I'm used to write on forum, but I have a 'true' limitation...
I'm trying to do a R-Group decomposition with Indigo node for populate a table with both R-Group and Fragment. This is essential to build the spotfire guide I want.
If I may. A couple of improvement of the R-Group node (already really useful) would be:
* consider hydrogen as a group
* be able to introduce the Rs on the query molecules
* get R-Group and Fragment in the output table.
I did the R-Group decomposition but I'm not able to get the corresponding fragment... I tried with RDkit reactions, but it's quite tricky... and to be honnest, I don't have any idea for that.
any one tried to do something similar?
many thanks for your help. and thanks for Indigo nodes, very useful already.