Data preprocessing

[bbrighttaer]

Hello @simonfqy. Please, I would like to find out whether the Kd, Ki, and KIBA values of the Davis, Metz, and KIBA datasets in this repo have been transformed following the pKd, pKi, and Kiba scaling described in SimBoost. I have checked the supplementary material, nothing of the sort is mentioned but a histogram plot of the Davis dataset values seems to follow the pKd of the SimBoost paper. Thank you.

[simonfqy]

@bbrighttaer You can find the code for transforming them in the respective preprocess.py scripts in the folder for each dataset. An example is here: https://github.com/simonfqy/PADME/blob/master/davis_data/preprocess.py#L30