please see details “retraining EquiScore ” part in README.md, you can follow the code and annotations in ./data/data_splits/screen_model/data_split_for_training.py step by step to split dataset and save in pkl file.
Note, However , if you just screen a hits from library, there is no need to do this.
you can try it and contact me if have other problems!
Hi, thanks for your attention!
please see details “retraining EquiScore ” part in README.md, you can follow the code and annotations in ./data/data_splits/screen_model/data_split_for_training.py step by step to split dataset and save in pkl file. Note, However , if you just screen a hits from library, there is no need to do this.
you can try it and contact me if have other problems!