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.
You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.
To use this node in KNIME, install the extension Erlwood Knime Open Source Cheminformatics from the below update site following our NodePit Product and Node Installation Guide:
A zipped version of the software site can be downloaded here.
Do you have feedback, questions, comments about NodePit, want to support this platform, or want your own nodes or workflows listed here as well? Do you think, the search results could be improved or something is missing? Then please get in touch! Alternatively, you can send us an email to email@example.com, follow @NodePit on Twitter, or chat on Gitter!
Please note that this is only about NodePit. We do not provide general support for KNIME — please use the KNIME forums instead.