Using GroupBy with InChi Code data

Hello,

I have a list of SMILES which I have converted to InChi code via RDKit. I have then used the GroupBy node to Group By InChi Code and all other columns are just manually aggregated as Unique Concatenated. This is so I have 1 row for each compound.

I am finding that some structures are changing (double bond oxygens are being converted to single bond hydroxy groups for example) during this process.

I have tested the workflow and identified that it’s the GroupBy step which is causing this. If I use the GroupBy function with other data types, e.g. group by catalogue number, this does not happen.

Does anyone know why this might be happening and how I can prevent it?

Thanks,

Sian