Solubility Users Guide

The solubility application is designed to assist in developing parameterized models to predict the aqueous solubility of compounds given their chemical structure.

There are two main screens in this application:

  1. The first is associated with a file containing a set of molecules. This molecule set screen is opened by selecting Molecule Set -> open from the menu at the top.

    Then browse for a file containing molecule structures that you which to open. All file formats supported by JOELib are supported, see JOELib documentation.

  2. The second type of screen displays an algorithm which allows you to create a model to predict molecule solubility values.

    Either open one of the existing algorithms with Algorithm -> open from the top menus, or create a new one with Algorithm->new.

    You must provide a unique name for a new algorithm, the type of algorithm, and a file of molecules used for training the model.