ask for the generation of processed.pkl in the geomGCL

[Yanara-Tian]

excuse me, when i am running the train_gcl.py, there is a problem about no esol_processed.pkl file? but i find there is no way to generate the file by using dataset.py or dataloader.py.So, I want to konw how to generate the esol_processed.pkl file. thank you very much!

[agave233]

Hi, you can obtain the preprocess file here: https://github.com/agave233/GeomGCL/blob/master/preprocess.py