Thanks for the Matched Pairs nodes generated, these are a great addition to the KNIME toolkit in addition to the recently revamped Erlwood MP nodes too.
I noticed that the nodes require SMILES molecules as input according to the node dialog and description, but they seem to work perfectly fine with SDF for me too!
The addition of multiple cuts is a great addition which has been an unmet need. I have only had a quick play with it so far.
One addition I would like is an option to have the Matched Pairs calculated in both directions, i.e. so you can find a transformation in any direction. A chemist doesnt always want to do a substructure search on the L and R fragments both ways around, i.e. doing the search twice, as its a little cumbersome.
I think an extra node to make it more useful to MedChemists to compliment these, that would be highly desirable, is to be able to generate a similar output as achieved with the Erlwood nodes without the need for some quite complicated manipulations. What would be needed is a node which takes the MP output table and the original SAR table as inputs, and then you can specify which SAR columns you want to calculate ratios or differences on. Trying to do this on changing columns in an automated way is possible but not easy for novice users.