Question about results_dict_all_models.pkl in test_model.ipynb

[tszslovewanpu]

Hello, thank you for the great work!

I have a question regarding the code snippet in test_model.ipynb:

import pickle
filehandler = open(f"{folder}/trained_models/results_dict_all_models.pkl", "rb")
comparison_dict = pickle.load(filehandler)

Could you please clarify what results_dict_all_models.pkl is and how it is generated?

Thanks in advance! 🙏

[tszslovewanpu]

Hello, thanks again for your excellent work!

I have already solved my previous question regarding results_dict_all_models.pkl.
Now I have a new question: when I load the saved models, I see that it contains 42 solvents, but in training we only had 39 solvents.
Why are there 3 extra solvents in the saved models?

Thanks a lot for your help! 🙏

[tszslovewanpu]

Hello, i got a new problem,
In file Analyse_Simulated_Ensembles.ipynb
The comparison folder which contains the REST2 conformational ensemble files is absent, how can i generate these files?

comparison_folder = "/fileserver/pine/pine8/kpaul/multi_solvent_pub/data/REST2/conformational_ensemble_rdkit2023/conformational_ensemble/"

Thanks! 🙏