Custom Canvas KPLS Property Definition Dialog Box

Define a new property for optimization from a Canvas KPLS model for relevant data. The model must be fitted before you can define a property: this dialog box does not generate the model.

To open this dialog box, choose Define new Canvas KPLS property from the Property menu in the Optoelectronics Genetic Optimization Panel.

  • Using
  • Features
  • Additional Resources

Using the Custom Canvas KPLS Property Definition Dialog Box

To use a Canvas KPLS model to define a property, you first need to generate the model, which you can do in the Build and Apply QSAR/QSPR Model Panel. From the command line you can do the following:

  1. Run the utility canvasFPGen:

    canvasFPGen -imae file.mae -odata file.fp -fieldOnly property fingerprint-settings

    where file.mae is the Maestro file that contains your structures, property is the internal name of the Maestro property to use as the Y variable (predicted) in the model, and fingerprint-settings are settings for the fingerprint type, atom type, etc. The output fingerprint file contains this property in addition to the fingerprints.

  2. Run the utility canvasKPLS.

    canvasKPLS -infp file.fp -out model.out -build -y property build-options -omod model.kpls.tar.gz fingerprint-settings

    where model is the name you use to identify the model file, property and file are the same as for canvasFPGen. You should set build-options to define the test and training sets and the number of KPLS factors, but do not make any settings for the independent variables, as this will invalidate the use of the model in the genetic optimization. You should make sure that the fingerprint settings match the settings you made when you generated the fingerprints.

The fingerprint settings that you make for the fingerprint type, atom type, and precision are used in the predictions on which the optimization is based.

Custom Canvas KPLS Property Definition Dialog Box Features

Name text box

Specify the name to be used for the custom property. This name is used in the property menu in the Optoelectronics Genetic Optimization panel.

Units text box

Specify the units for the custom property (optional). These units are displayed in the main panel and used in the log file.

Canvas KPLS model file text box and Browse button

Enter the name of the Canvas KPLS model file that defines the custom property in the text box, or click Browse and navigate to the file. The file is a gzipped tar archive, with the default extension .kpls.tar.gz.

Reset button

Clear all data from the panel.

Related Topics