Scripts

All of the scripts and their methods can be accessed directly on the command line by appending the mlcg-tk- prefix and removing the .py. You can call the methods inside each script and pass all the arguments via a yaml file that is parsed using jsonargparse.

For example

::

mlcg-tk-gen_input_data process_raw_dataset –config ./trpcage.yaml

• gen_input_data.py
• fit_priors.py
• merge_statistics.py
• produce_delta_forces.py
• package_training_data.py
• add_decoys.py
• gen_sim_input.py