run:
  name: smoke_test
  output_dir: results/smoke_test
  max_batches: 2
  random_seed: 7

data:
  target_id: smoke_3ptb
  target_path: data/datasets/rdock_3PTB_10k_pubchem/target/rdock_prm/target_raw.pdb
  ligand_table: data/ligands/smoke_ligands.csv
  benchmark_metadata: data/benchmarks/smoke_metadata.json

backend:
  type: rdock
  allow_mock_if_missing: false
  require_real_backend: true
  n_runs: 3
  mapper_radius: 6.0
  pocket_mode: user_fixed_pocket
  pocket_center: [-1.7591111111111113, 14.461, 16.915777777777777]
  pocket_radius: 6.0
  pocket_relaxation_margin: 0.0

encoding:
  fingerprint_radius: 2
  fingerprint_bits: 512
  generate_3d: false

clustering:
  butina_cutoff: 0.4
  n_hyperclusters: 2

scheduler:
  batch_size: 4
  init_coverage_fraction: 0.5
  conservative_deprioritize: false

scoring:
  interface_weight: 1.0