I have discovered an interesting application of an RTC subprotocol within an RTC subprotocol.

Suppose you have a set of uncurated compounds for various biological targets. You would like to generate a cleaned up list of unique compounds per target i.e., the structures for each target are unique, but between targets, their may be duplicate structures which you do not want to remove. How can you achieve this goal?

If you pass all of the compounds through the remove duplicate molecules component this will not work since the first occurence of each compound (SMILES) will act as a filter for later occurences.

If you attempt to group by target, then pass the compounds into an RTC subprotocol - (ungroup, remove duplicates), exit the RTC - surprisingly (!)
this does NOT work either.

However, if you put the RTC subprotocol (above) inside another RTC subprotocol (a "double" RTC subprotocol), voila, it now works as desired. You will now be able to generate a unique set of structures per target.

I have attached a protocol which exemplifies this behavior.



Regards,

Jim Metz
Abbott Laboratories
James.Metz@Abbott.com