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Free-Wilson Matched Pairs

Erlwood Knime Open Source Cheminformatics version 4.0.0.qualifier by Erlwood

Compares rows using user specified columns and pairs up any two rows which differ only in user specified number of columns. Optionally, for each pair calculates the differences/ratios between user specified properties.

Options

Highlight differences using
The node appends three columns to the original input table. The first contains the number of pairs in which the row participates while the second and the third contain the row key of the other row in the pair and the property difference for this "best" pair. The "best" pair may be either the one with the "Maximum" or "Minimum" absolute difference between the selected property.
Column to output in pairs
Select a column (or the row ids) which to use in the "Pairs" table, i.e., the second output port,see below.
also invert output
not only the match pair "mol1->mol2" is written, but also the pair "mol2->mol1"

Input Ports

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Regular data table. No constraints are imposed on it.

Output Ports

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A table with all matched pairs.

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install Erlwood Knime Open Source Cheminformatics from the following update site:

KNIME 4.2
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Developers

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