| 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 | |