"RDKit Functional Group List Count" node Request

Hi Greg,

Many thanks for the great nodes recently which I am still working my way through, I have not managed to break any yet.

 

I do have a request though, after going to the trouble of defining many of the most common functional groups to filter against, i.e. halogens, amines etc., is it possible to have another node which will count how many of these functional groups are present in each molecule in separate columns where the column title is the name of the functional group.

This could be really useful for trying to relate functional groups to increasing solubility, or increasing phospholipidosis etc.

I appreciate it can be done with the Substructure Counter node, but this will rely each time on the user building up a time consuming list of functionalities and specifying them precisely, such as defining a basic amine for instance.

Hope this is possible,

Thanks,

Simon.