GroupBy Node: case-sensitive grouping

Dear all,

I am currently working on a small Cheminformatics workflow clustering a range of chemical substances by calculating Murcko Scaffold (RDKit) and then using the SMILES for these generated Scaffolds to cluster my list of coumpounds, using GroupBy.

Doing this, I came across a problem: obviously, GroupBy does not differentiate between

• c1ccccc1 and

• C1CCCCC1

In chemical terms, these structures are very distinct, the first one being cyclohexane, the second one representing an aromatic ring.

Did anyone else come across this and is there a way in the GroupBy node to get a case-sensitive clustering done?

Any help is appreciated,

Kind regards

Joachim