Resources – Scripting node
One of the new features in Compound Discoverer 3.1 (as well as Proteome Discoverer 2.4) is the Scripting node. This node allows users to enhance their workflows by adding custom calculations in the form of e.g. R- or Python scripts. Result tables from Compound Discoverer can easily be exported, read and processed by a script and the results can be returned as new columns or new tables into Compound Discoverer. Please find below the manual as well as examples.
This manual was written for Proteome Discoverer but the same concepts also apply to Compound Discoverer. Download
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1.) Hello World! (sort of). A very simple example that demonstrates how to export a table (Compounds), read the Molecular Weight column, add a value (+H) and return the result as a new column to CD.
2.) CheckMark. An example how to use Options for Columns, here PositionAfter and SpecialCellRenderer. This script creates a column with green check marks for all compounds with molecular weight < 400. The new column will be positioned right after the Molecular Weight column in the Compounds table.