drugforge.alchemy.predict.add_absolute_expt

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

Edit the dataframe inplace by adding experimental data provided to it.

Args:

dataframe: The dataframe of absolute free energy predictions to add the experimental data to, this should

contain the name, smiles and inchi key of the molecules.

experimental_data: A dataframe containing the experimental free energies in units of kcal/mol to add to the

dataframe.