drugforge.alchemy.predict.shift_and_add_prediction_error
- drugforge.alchemy.predict.shift_and_add_prediction_error(df: DataFrame, point_type: str) DataFrame[source]
Wrangles a cinnabar FEMap DataFrame and returns a DF ready for plotting. In case of absolute (`point_type`==’DG’), shifts the prediction values to the mean experimental value.
- Args:
df: The dataframe we want to shift and add the prediction error to. point_type: Whether the points are absolute or relative. Can be “DG” or “DDG”, resp.