Erlwood Knime Open Source Cheminformatics version 4.0.0.qualifier by Erlwood
This node can be used to select the most desirable outcome for a number of properties. Select the properties that you want to use to compute the desirability score, and select maximise or minimise for the property. Select a weight, the default is 1.0, a property with a weight of 0.5 will have half the contribution to the resulting desirability and a property with a weight of 2.0 will have twice the contribution. Using properties in the format pKi (M) is the best way to use this node, then set the desired properties to Maximise and the undesired properties to Minimise. If some properties work in reverse, then apply Maximise or Minimise as appropriate.
To use this node in KNIME, install Erlwood Knime Open Source Cheminformatics from the following update site:
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