Basically, I need to subtract some molecular properties of a set of substructures (S) from a set of molecules (M). In order to use the Math Formula I decided to transpose both tables, so I start with the transposed table of S.
The first part of my small workflow is done to make sure that M contains the substructure S, whose descriptors will be subtracted. Then, in order to use the Math Formula, I needed to change the column headers and, after performing the subtraction, I close the loop and bring everything to normal again.
My problem is the column filter at the beginning, I’d like to use a Column list loop start to go through the transposed table of substructures with related properties one by one, but I would not know where to put the respective loop end. All options I have tried gave me the error that branches can’t contain loops.
I am not sure I was clear enough, in case feel free to ask for more details. I hope you can help me
thank you very much for the reply! Yes please find attached the example workflow and an example table. Here I selected only two substructures and by consequence the molecules which contains them. The workflow should be able to identify the molecules with the specific substructure and subtract the respective properties from the molecules properties.
Thanks for posting, makes comprehending much easier
So I have put the whole thing in a loop and worked with a flow variable for the current column name. Hope that is what you aimed for: knime_example_Chine.knwf (146.9 KB)
