LigUnity training data

Dataset OverviewThis dataset contains protein-ligand binding affinity data organized into training and validation sets, along with supporting files for sequence alignment and temporal splitting experiments. The data is provided in both JSON and LMDB formats for efficient access.File StructureTraining Set<b>train_label.zip</b> (20.01 MB) - Contains:<code>train_label_blend_seq_full.json</code>: Primary training labels with assay information (structure as described in previous documentation)<code>train_label_pdbbind_seq.json</code>: Additional training labels from PDBBind<b>train_prot_all_blend.lmdb</b> (1.65 GB) - Protein/pocket structures for training<b>train_lig_all_blend.lmdb</b> (3.79 GB) - Ligand structures for trainingValidation Set<b>valid_label_seq.json</b> (207.89 KB) - Label file for validation set<b>valid_lig.lmdb</b> (5.96 MB) - Ligand structures for validation<b>valid_prot.lmdb</b> (5.96 MB) - Protein/pocket structures for validationSupporting Files<b>cache/</b> - Directory for training cache files (speeds up data loading)<b>align_res.zip</b> (70.44 MB) - Sequence alignment files for training HGNN<b>uniport80.clstr</b> (1.84 MB) - Protein sequence clusters (80% similarity threshold)<b>uniport40.clstr</b> (1.77 MB) - Protein sequence clusters (40% similarity threshold)<b>TIME.zip</b> - Files for split-by-time experiments (move to <code>test_datasets</code> directory in code)