configs/benchmarks/three_pdb_targets.yaml

{
  "targets": [
    {
      "target_id": "mdm2_4hg7",
      "pdb_id": "4HG7",
      "pdb_path": "data/targets/prelim_set_mdm2_4hg7/mdm2_4hg7.pdb",
      "receptor_chain": "A",
      "reference_ligand_resname": "NUT",
      "reference_ligand_chain": "A",
      "ligands_csv": "data/ligands/prelim_set_mdm2_4hg7/shared_library_dedup.csv"
    },
    {
      "target_id": "egfr_4wkq",
      "pdb_id": "4WKQ",
      "pdb_path": "data/targets/prelim_set_egfr_4wkq/egfr_4wkq.pdb",
      "receptor_chain": "A",
      "reference_ligand_resname": "IRE",
      "reference_ligand_chain": "A",
      "ligands_csv": "data/ligands/prelim_set_egfr_4wkq/shared_library_dedup.csv"
    },
    {
      "target_id": "abl1_1iep",
      "pdb_id": "1IEP",
      "pdb_path": "data/targets/prelim_set_abl1_1iep/abl1_1iep.pdb",
      "receptor_chain": "A",
      "reference_ligand_resname": "STI",
      "reference_ligand_chain": "A",
      "ligands_csv": "data/ligands/prelim_set_abl1_1iep/shared_library_dedup.csv"
    }
  ]
}