File size: 843 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 29 30 31 32 33 34 35 36 37 38 39 40 | 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
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