input_data/README.md

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.