Graph Attention Site Prediction (GrASP) COACH420 Dataset

The modified version of the COACH420 dataset that was used for GrASP evaluation. unprocessed_pdb.zip: PDB structures from the original COACH420 dataset. ready_to_parse_mol2.zip: Protein and ligand structures after our additional processing was applied. raw.zip: NumPy arrays of the features used to construct PyTorch Geometric graphs. processed.zip: Processed protein graphs used as graph neural network inputs. mol2.zip: Protein with hydrogens removed and atoms renumbered accordingly. Indices match the node feature order in the NumPy and PyTorch files. coach420(mlig)_uniprot.pkl: Pickle containing UniProt ID for each receptor, used to define train/test splits.