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:
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
Then browse for a file containing molecule structures
that you which to open. All file formats supported
by JOELib are supported, see JOELib documentation.
The second type of screen displays an algorithm which
allows you to create a model to predict molecule
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.