Start a small molecule de novo design run
small_molecule.design.start(DesignStartParams**kwargs) -> DesignStartResponse
POST/compute/v1/small-molecule/design
Create a new design run that generates novel small molecule candidates for a protein target
Parameters
num_molecules: int
Number of molecules to generate. Must be between 10 and 1,000,000.
minimum10
maximum1000000
chemical_space: Optional[Literal["enamine_real"]]
Chemical space to constrain generated molecules. Currently only 'enamine_real' (Enamine REAL chemical space) is supported. Additional options may be added in the future.
idempotency_key: Optional[str]
Client-provided key to prevent duplicate submissions on retries
maxLength255
workspace_id: Optional[str]
Target workspace ID (admin keys only; ignored for workspace keys)
Returns
Start a small molecule de novo design run
import os
from boltz_api import Boltz
client = Boltz(
api_key=os.environ.get("BOLTZ_API_KEY"), # This is the default and can be omitted
)
response = client.small_molecule.design.start(
num_molecules=10,
target={
"entities": [{
"chain_ids": ["string"],
"type": "protein",
"value": "value",
}]
},
)
print(response.id){
"id": "id",
"completed_at": "2019-12-27T18:11:19.117Z",
"created_at": "2019-12-27T18:11:19.117Z",
"data_deleted_at": "2019-12-27T18:11:19.117Z",
"engine": "boltz-sm-design",
"engine_version": "engine_version",
"error": {
"code": "code",
"message": "message",
"details": {}
},
"input": {
"num_molecules": 10,
"target": {
"entities": [
{
"chain_ids": [
"string"
],
"type": "protein",
"value": "value",
"cyclic": true,
"modifications": [
{
"residue_index": 0,
"type": "ccd",
"value": "value"
}
]
}
],
"bonds": [
{
"atom1": {
"atom_name": "atom_name",
"chain_id": "chain_id",
"type": "ligand_atom"
},
"atom2": {
"atom_name": "atom_name",
"chain_id": "chain_id",
"type": "ligand_atom"
}
}
],
"constraints": [
{
"binder_chain_id": "binder_chain_id",
"contact_residues": {
"A": [
42,
43,
44,
67,
68,
69
]
},
"max_distance_angstrom": 0,
"type": "pocket",
"force": true
}
],
"pocket_residues": {
"A": [
42,
43,
44,
67,
68,
69
]
},
"reference_ligands": [
"string"
]
},
"chemical_space": "enamine_real",
"idempotency_key": "idempotency_key",
"molecule_filters": {
"boltz_smarts_catalog_filter_level": "recommended",
"custom_filters": [
{
"max_hba": 0,
"max_hbd": 0,
"max_logp": 0,
"max_mw": 0,
"type": "lipinski_filter",
"allow_single_violation": true
}
]
},
"workspace_id": "workspace_id"
},
"livemode": true,
"progress": {
"num_molecules_generated": 0,
"total_molecules_to_generate": 1,
"latest_result_id": "latest_result_id"
},
"started_at": "2019-12-27T18:11:19.117Z",
"status": "pending",
"stopped_at": "2019-12-27T18:11:19.117Z",
"workspace_id": "workspace_id",
"idempotency_key": "idempotency_key"
}Returns Examples
{
"id": "id",
"completed_at": "2019-12-27T18:11:19.117Z",
"created_at": "2019-12-27T18:11:19.117Z",
"data_deleted_at": "2019-12-27T18:11:19.117Z",
"engine": "boltz-sm-design",
"engine_version": "engine_version",
"error": {
"code": "code",
"message": "message",
"details": {}
},
"input": {
"num_molecules": 10,
"target": {
"entities": [
{
"chain_ids": [
"string"
],
"type": "protein",
"value": "value",
"cyclic": true,
"modifications": [
{
"residue_index": 0,
"type": "ccd",
"value": "value"
}
]
}
],
"bonds": [
{
"atom1": {
"atom_name": "atom_name",
"chain_id": "chain_id",
"type": "ligand_atom"
},
"atom2": {
"atom_name": "atom_name",
"chain_id": "chain_id",
"type": "ligand_atom"
}
}
],
"constraints": [
{
"binder_chain_id": "binder_chain_id",
"contact_residues": {
"A": [
42,
43,
44,
67,
68,
69
]
},
"max_distance_angstrom": 0,
"type": "pocket",
"force": true
}
],
"pocket_residues": {
"A": [
42,
43,
44,
67,
68,
69
]
},
"reference_ligands": [
"string"
]
},
"chemical_space": "enamine_real",
"idempotency_key": "idempotency_key",
"molecule_filters": {
"boltz_smarts_catalog_filter_level": "recommended",
"custom_filters": [
{
"max_hba": 0,
"max_hbd": 0,
"max_logp": 0,
"max_mw": 0,
"type": "lipinski_filter",
"allow_single_violation": true
}
]
},
"workspace_id": "workspace_id"
},
"livemode": true,
"progress": {
"num_molecules_generated": 0,
"total_molecules_to_generate": 1,
"latest_result_id": "latest_result_id"
},
"started_at": "2019-12-27T18:11:19.117Z",
"status": "pending",
"stopped_at": "2019-12-27T18:11:19.117Z",
"workspace_id": "workspace_id",
"idempotency_key": "idempotency_key"
}