environment.yml not found

[JohnNan123]

Hi

I cannot find the environment.yml file.

Also, I really like your work, and I want to apply it to my own. However, I only want the drug descriptor part. May I know how to simply generate the drug fingerprints with your model? will it still be explainable?

Thanks!
John

[conghaowang]

Hello John,

Thanks for enjoying our work! Sorry we forgot to upload the env file. It is available now.

You may want to look into the smile_to_graph_X function in utils_preproc.py. That is where we derive the drug descriptors. Explainability is subject to the model you develop for downstream analysis. Most MLP, CNN, GNN and machine learning models with linear kernels are explainable.

Hope this helps!

Best,
Conghao