1.10.8. Transforming Attributes

It is often useful to transform an existing numeric attribute by, for example, taking its logarithm or scaling it to different units. ADMET Predictor does not have a feature to transform attributes directly, but makes it easy to add new attributes by transforming existing ones. The simplest approach is to right click on the header cell of an existing numeric column and choose Insert Column >> New Transform Of Clicked Column. This shows a secondary menu that lists all available transforms from the file TemplateEquations.cqf, located in the AppData/Local support folder. This file, described in an earlier section, contains several example transform equations, and users can add their own by modifying the file. Note that in order to appear on the transforms menu, equations in the file must have exactly one generic parameter. It is this single generic parameter that is replaced by the clicked attribute column in order to define the new attribute column.

Any equations containing errors will simply be skipped, with no message being displayed to the user. It is therefore recommended that equations be carefully tested by using them to define Query attributes (described here) before adding them to the file TemplateEquations.cqf. Note, however, that all generic parameters must be replaced by constants or existing numeric attributes (enclosed in double quotes) before using them as queries.