File size: 595 Bytes
7c481e7 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 | 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
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