| # Input Data | |
| Lightweight input data used by the cofolding prediction sets in this repository. | |
| Contents: | |
| - `raw_smiles/activity_challenge_raw_smiles.csv`: 513 activity-challenge ligand SMILES. | |
| - `raw_smiles/structure_challenge_raw_smiles.csv`: 184 structure-challenge ligand SMILES. | |
| - `raw_smiles/pdb64_raw_smiles.csv`: 70 PDB64 system ligand SMILES. | |
| - `pdb64_rerefined/systems_manifest.csv`: 70 PDB64 system definitions. | |
| - `pdb64_rerefined/rerefined_pdb_manifest.csv`: 64 unique rerefined PDB files in `rerefined_pdbs.tar.zst`. | |
| - `protein/hpxr_lbd_model_sequence.fasta`: hPXR LBD sequence. | |
| - `msa/hpxr_lbd_colabfold_main.a3m`: shared hPXR LBD MSA. | |
| See `input_data_manifest.csv` for file sizes and checksums. | |