mirror of
https://github.com/RYDE-WORK/lnp_ml.git
synced 2026-10-01 21:33:22 +08:00
32 lines
709 B
JSON
32 lines
709 B
JSON
{
|
|
"smiles": "CC(C)NCCNC(C)C",
|
|
"organ": "liver",
|
|
"top_k": 3,
|
|
"num_seeds": 5,
|
|
"top_per_seed": 1,
|
|
"rerank_top_n": 8,
|
|
"step_sizes": [5],
|
|
"wr_step_sizes": [5],
|
|
"routes": ["intravenous"],
|
|
"comp_ranges": {
|
|
"weight_ratio_min": 10,
|
|
"weight_ratio_max": 15,
|
|
"cationic_mol_min": 40,
|
|
"cationic_mol_max": 50,
|
|
"phospholipid_mol_min": 10,
|
|
"phospholipid_mol_max": 20,
|
|
"cholesterol_mol_min": 28,
|
|
"cholesterol_mol_max": 45,
|
|
"peg_mol_min": 1,
|
|
"peg_mol_max": 5
|
|
},
|
|
"scoring_weights": {
|
|
"biodist_weight": 1,
|
|
"delivery_weight": 0,
|
|
"size_weight": 0,
|
|
"ee_class_weights": [0, 0, 0],
|
|
"pdi_class_weights": [0, 0],
|
|
"toxic_class_weights": [0, 0]
|
|
}
|
|
}
|