ErePOC

Environment Setup

conda env create -f environment.yml

Pretraining

cd model
python ErePOC_Training.py --train-filepath "(Training Dataset Path).csv" --val-filepath "(Validation Dataset Path).csv"

ErePOC_Tutorial.ipynb

A tutorial notebook for generating and comparing ErePOC pocket representations.

Seven_ligands_tsne.ipynb

t-SNE visulization of ligand-category-specific pockets using ESM-2 and ErePOC embeddings.