Prediction of Promiscuity Cliffs Using Machine Learning

This download contains the datasets and the code used for the publication "Prediction of Promiscuity Cliffs Using Machine Learning". 

To reproduce the results please extract the zip file and setup a python environment using Anaconda.

1. To create a python environment run the following command:

   conda env create -f environment.yml

2. To reproduce the results run

   conda activate rdkit
   bash run_experiments.sh
   python run_svm_feature_elimination.py