python environment and package dependencies

[pramodkp]

Great work,

Trying to run this so please can you put a requirement file with versions of python ,torch, sklearn etc.
How to run this for the different target inhibitors.

[bengioe]

Hello, not the author, but I managed to load the sklearn models with scikit-learn==0.21.3, scipy==1.5.4, numpy==1.17.0. To run this in a newer environment I used skl2onnx==1.11.0 to export the models to onnx.