I have been struggling to find a way in KNIME to compare molecules in 2 column pairwise (Note: not a pairwise matrix!!!).
Consider an input file (smiles of molecules in both columns):
I’d like to get 1000 Tanimoto vaules for comparing 1000 pairs only (e.g. using ECFP4) and not 1M Tanimoto value pairwise matrix. Is there an efficient way to do so in KNIME? Any piece of advice would be highly appreciated, thanks!