drugforge.alchemy.predict.add_relative_expt

drugforge.alchemy.predict.add_relative_expt(dataframe: DataFrame, experimental_data: DataFrame)

Edit the relative dataframe in place by adding experimental data provided to it.

Args:

dataframe: The dataframe of relative free energy predictions to add the experimental data to. experimental_data: A dictionary of experimental free energies in units of kcal/mol to add to the dataframe.