New R-Group Decomposition and R-group-table like output using KNIME

One day, I checked my favourite nodes group, of course, RDKit nodes and found RDKit R-Group Decomposition was (Deprecated, sayonara, ofuko-su) and another node with same name was there.

OK, super excited because what I wanted was to show where the "cut" was made (like R1, R2 etc...)

f:id:hateknime:20200202123212p:plain

had a quick play with it and got this result

f:id:hateknime:20200202123217p:plain

 

YES! BRAVO!!!!! I can see where the cuts are!!!

 

 

OK then, I could definitely remove H's that came up in R3 and pivot them by R1 and R2 and get this!!!

f:id:hateknime:20200202123225p:plain

 

Nice... numbers are just Molecular weight but never mind. I will setup to show R-groups by activities when I am actually using this. I wonder how I should fancy-ize this table to make it cool and readable. This is so great... just great...