Scripts for interpretation of molecular property predictors using atom/fragment coloring.

Users need to define the molecule featurized method and model prediction method and then run interpret.py script

interpretation_example.ipynb is a jupyter notebook is an simple example to show how to interpret from scatch

curated-solubility-dataset is a solubility dataset curated by Süleyman Er et al. https://doi.org/10.1038/s41597-019-0151-1