run:
  name: experimental_validation
  output_dir: results/experimental_validation_strict
  max_batches: 2
  random_seed: 42

data:
  target_id: mdm2_pocket_excerpt
  target_path: data/targets/mdm2_1ycr_pocket_excerpt.pdb
  ligand_table: data/ligands/mdm2_ligands_validation_strict.csv
  benchmark_metadata: data/benchmarks/mdm2_validation_metadata.json

backend:
  type: rdock
  allow_mock_if_missing: false
  require_real_backend: true
  n_runs: 1
  mapper_radius: 6.0
  command_timeout_seconds: 60

encoding:
  fingerprint_radius: 2
  fingerprint_bits: 1024
  generate_3d: true

clustering:
  butina_cutoff: 0.35
  n_hyperclusters: 4

scheduler:
  batch_size: 6
  init_coverage_fraction: 0.34
  conservative_deprioritize: true

scoring:
  interface_weight: 1.0