matched pair queries

#1

Hi,

 

Kindly answer the following:

1.Is the order of of substraction of two columns the opposite in matched pair finder and detector? 1st-2nd column 2nd -1st respectively?

2. I have updated all knime nodes to the latest version. Even if I choose 2 columns to maximize/minimize, after 'apply' and/or 'OK', the columns are not set. Note that I am piping the output [differences] of the matched pair finder node to the desirability node.

thanks in advance.

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#2

That is correct.

The Finder (which uses Decomposed Columns) uses Mol1/Mol2 or Mol1-Mol2.

The Detector (which uses RDKit) uses Mol2-Mol1 (Mol R - Mol L).

 

I am not quite certain what you mean in point 2. In the desirability node, you choose columns to max or minimise and when the node is run you get a Desirability score, so at this point the Row Order in the table is unchanged. You can then use the Sorter node to sort on the Desirability score.

 

Simon.

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#3

You will now find with the brand new update to the two types of Matched Pairs nodes (released today in Erlwood Stable release in Cheminformatics section) that you can specify how you would like the subtractions to be carried out between two columns (and much more).

Simon.

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