backend:
  allow_mock_if_missing: true
  n_runs: 3
  type: rdock
clustering:
  butina_cutoff: 0.4
  n_hyperclusters: 2
data:
  benchmark_metadata: data/benchmarks/smoke_metadata.json
  ligand_table: data/ligands/smoke_ligands.csv
  target_id: smoke_mdm2
  target_path: data/targets/smoke_target.pdb
encoding:
  fingerprint_bits: 512
  fingerprint_radius: 2
  generate_3d: false
run:
  max_batches: 2
  name: smoke_test
  output_dir: results/smoke_check
  random_seed: 7
scheduler:
  batch_size: 4
  conservative_deprioritize: false
  init_coverage_fraction: 0.5
scoring:
  interface_weight: 1.0