File size: 760 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 | run:
name: default
output_dir: results/demo_run
max_batches: 5
random_seed: 42
data:
target_id: mdm2
target_path: data/targets/mdm2_1ycr_excerpt.pdb
ligand_table: data/ligands/mdm2_ligands_demo.csv
benchmark_metadata: data/benchmarks/mdm2_demo_metadata.json
backend:
type: rdock
allow_mock_if_missing: false
require_real_backend: true
n_runs: 5
mapper_radius: 6.0
pocket_mode: reference_complex_pocket
pocket_reference_ligand_id: ""
pocket_relaxation_margin: 0.0
encoding:
fingerprint_radius: 2
fingerprint_bits: 1024
generate_3d: true
clustering:
butina_cutoff: 0.35
n_hyperclusters: 4
scheduler:
batch_size: 8
init_coverage_fraction: 0.25
conservative_deprioritize: true
scoring:
interface_weight: 1.0
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