Predictor plugin training

Predictor can be applied for molecular property prediction when molecular properties can be expressed as the sum of atomic contributions. You have to create a training file which contains the structures and the experimental values of the property you would like to create a prediction for.

Training set creation via cxtrain

The command line program cxtrain is available for logP, pK_a and custom prediction training.

1. Create a structure file of any molecule file format from your experimental data (easily done with Instant JChem). The file must contain the following information:
   • structure
   • the experimental values in a property field (named MP in this example)
   In the example below this file is my_data_mp.sdf.
2. Execute the following command from command line:

   cxtrain prediction -t MP -i meltingpoint my_data_mp.sdf

   The data tagged MP is
3. Use this data via via cxcalc, Chemical Terms or Marvin's Predictor Plugin.

Known issues

MarvinSketch and MarvinWiew applet cannot access pKa correction library files and logP/predictor training parameter files stored on server. Applet allows only to use trainings stored on local computer.

Predictor plugin training in Instant JChem

The training of the Predictor plugin is simplest by using the graphical interface of Instant JChem where the logP and general property trainings are available. See the IJC documentation for details.