Running AMPL¶
AMPL can be run from the command line or by importing into Python scripts and Jupyter notebooks.
Python scripts and Jupyter notebooks¶
AMPL can be used to fit and predict molecular activities and properties by importing the appropriate modules. See the examples for more descriptions on how to fit and make predictions using AMPL.
Pipeline parameters (options)¶
AMPL includes many parameters to run various model fitting and prediction tasks.
Pipeline options (parameters) can be set within JSON files containing a parameter list.
The parameter list with detailed explanations of each option can be found at atom/ddm/docs/PARAMETERS.md.
Example pipeline JSON files can be found in the tests directory and the example directory.
Library documentation¶
AMPL includes detailed docstrings and comments to explain the modules. Full HTML documentation of the Python library is available with the package at atomsci/ddm/docs/build/html/index.html..
More information on AMPL usage¶
More information on AMPL usage can be found in Advanced AMPL usage.