drugforge.alchemy.predict.extract_experimental_data

drugforge.alchemy.predict.extract_experimental_data(reference_csv: str, assay_units: Literal['pIC50', 'IC50']) → DataFrame

Extract the experimental data from the given csv file, this assumes the csv has been downloaded from cdd. Where the molecule identifier is under column ‘Molecule Name’ and the experimental data is pIC50 / IC50 TODO make more general

Args:

reference_csv: The name of the csv file with the experimental data assay_units: The assay units of ‘pIC50’ or ‘IC50’ that the experimental data is given in.

Returns:

A pandas dataframe of the reference data with added columns containing the calculated binding affinity and its associated uncertainty converted to Gibbs free energy in kcal / mol.