Start an ADME prediction

predictions.adme.start() -> AdmeStartResponse

POST/compute/v1/predictions/adme

Submit a prediction job that returns Tier 1 ADME summary values for each requested molecule.

ParametersExpand Collapse

input: Input

molecules: Iterable[InputMolecule]

Molecules to score (1-128 per request). Results are returned in the same order as this list.

smiles: str

SMILES string of the molecule to predict ADME properties for.

minLength1

id: Optional[str]

Optional client-provided identifier. Returned as external_id in the matching output item.

minLength1

maxLength128

model: Literal["adme-v1"]

Model to use for prediction

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)

ReturnsExpand Collapse

class AdmeStartResponse: …

id: str

Unique prediction identifier

completed_at: Optional[datetime]

formatdate-time

created_at: datetime

formatdate-time

data_deleted_at: Optional[datetime]

When the input/output data was deleted, or null if still available

formatdate-time

error: Optional[Error]

Error details when failed

code: str

Machine-readable error code

message: str

Human-readable error message

details: Optional[object]

Additional field-level error details keyed by input path, when available.

expires_at: Optional[datetime]

When this resource and its associated data will be permanently deleted. Null while still in progress.

formatdate-time

input: Optional[Input]

Prediction input (null if data deleted)

molecules: List[InputMolecule]

Molecules to score (1-128 per request). Results are returned in the same order as this list.

smiles: str

SMILES string of the molecule to predict ADME properties for.

minLength1

id: Optional[str]

Optional client-provided identifier. Returned as external_id in the matching output item.

minLength1

maxLength128

livemode: bool

Whether this resource was created with a live API key.

model: Literal["adme-v1"]

Model used for prediction

output: Optional[Output]

Prediction output when succeeded

molecules: List[OutputMolecule]

Per-molecule results in the same order as the request. Successful molecules carry an adme summary. Failed molecules carry status: "failed" and a non-null error.

One of the following:

class OutputMoleculeAdmeMoleculeSucceeded: …

id: str

Internally generated molecule identifier.

adme: OutputMoleculeAdmeMoleculeSucceededAdme

Tier 1 ADME summary values for this molecule.

lipophilicity: float

Lipophilicity score from the internal LogD prediction.

permeability: float

Permeability score for this molecule.

solubility: Literal["high-confidence", "medium-confidence", "high-risk"]

Solubility judgement for this molecule.

One of the following:

"high-confidence"

"medium-confidence"

"high-risk"

error: None

smiles: str

Echoed SMILES from the request.

status: Literal["succeeded"]

external_id: Optional[str]

Client-provided molecule identifier, if one was supplied.

class OutputMoleculeAdmeMoleculeFailed: …

id: str

Internally generated molecule identifier.

adme: None

error: OutputMoleculeAdmeMoleculeFailedError

code: str

Machine-readable error code

message: str

Human-readable error message

details: Optional[object]

Additional field-level error details keyed by input path, when available.

smiles: str

Echoed SMILES from the request.

status: Literal["failed"]

external_id: Optional[str]

Client-provided molecule identifier, if one was supplied.

started_at: Optional[datetime]

formatdate-time

status: Literal["pending", "running", "succeeded", "failed"]

One of the following:

"pending"

"running"

"succeeded"

"failed"

version: str

Model version used for prediction

workspace_id: str

Workspace ID

idempotency_key: Optional[str]

Client-provided idempotency key

Start an ADME prediction

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.predictions.adme.start(
    input={
        "molecules": [{
            "smiles": "x"
        }]
    },
    model="adme-v1",
)
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",
  "error": {
    "code": "code",
    "message": "message",
    "details": {}
  },
  "expires_at": "2019-12-27T18:11:19.117Z",
  "input": {
    "molecules": [
      {
        "smiles": "x",
        "id": "x"
      }
    ]
  },
  "livemode": true,
  "model": "adme-v1",
  "output": {
    "molecules": [
      {
        "id": "id",
        "adme": {
          "lipophilicity": 0,
          "permeability": 0,
          "solubility": "high-confidence"
        },
        "error": null,
        "smiles": "smiles",
        "status": "succeeded",
        "external_id": "external_id"
      }
    ]
  },
  "started_at": "2019-12-27T18:11:19.117Z",
  "status": "pending",
  "version": "version",
  "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",
  "error": {
    "code": "code",
    "message": "message",
    "details": {}
  },
  "expires_at": "2019-12-27T18:11:19.117Z",
  "input": {
    "molecules": [
      {
        "smiles": "x",
        "id": "x"
      }
    ]
  },
  "livemode": true,
  "model": "adme-v1",
  "output": {
    "molecules": [
      {
        "id": "id",
        "adme": {
          "lipophilicity": 0,
          "permeability": 0,
          "solubility": "high-confidence"
        },
        "error": null,
        "smiles": "smiles",
        "status": "succeeded",
        "external_id": "external_id"
      }
    ]
  },
  "started_at": "2019-12-27T18:11:19.117Z",
  "status": "pending",
  "version": "version",
  "workspace_id": "workspace_id",
  "idempotency_key": "idempotency_key"
}