Start an ADME prediction

POST/compute/v1/predictions/adme

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

Body ParametersJSONExpand Collapse

input: object { molecules }

molecules: array of object { smiles, id }

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

smiles: string

SMILES string of the molecule to predict ADME properties for.

minLength1

id: optional string

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

minLength1

maxLength128

model: "adme-v1"

Model to use for prediction

idempotency_key: optional string

Client-provided key to prevent duplicate submissions on retries

maxLength255

workspace_id: optional string

Target workspace ID (admin keys only; ignored for workspace keys)

ReturnsExpand Collapse

id: string

Unique prediction identifier

completed_at: string

formatdate-time

created_at: string

formatdate-time

data_deleted_at: string

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

formatdate-time

error: object { code, message, details }

Error details when failed

code: string

Machine-readable error code

message: string

Human-readable error message

details: optional unknown

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

expires_at: string

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

formatdate-time

input: object { molecules }

Prediction input (null if data deleted)

molecules: array of object { smiles, id }

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

smiles: string

SMILES string of the molecule to predict ADME properties for.

minLength1

id: optional string

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

minLength1

maxLength128

livemode: boolean

Whether this resource was created with a live API key.

model: "adme-v1"

Model used for prediction

output: object { molecules }

Prediction output when succeeded

molecules: array of object { id, adme, error, 3 more } or object { id, adme, error, 3 more }

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:

AdmeMoleculeSucceeded object { id, adme, error, 3 more }

id: string

Internally generated molecule identifier.

adme: object { lipophilicity, permeability, solubility }

Tier 1 ADME summary values for this molecule.

lipophilicity: number

Lipophilicity score from the internal LogD prediction.

permeability: number

Permeability score for this molecule.

solubility: "high-confidence" or "medium-confidence" or "high-risk"

Solubility judgement for this molecule.

One of the following:

"high-confidence"

"medium-confidence"

"high-risk"

error: unknown

smiles: string

Echoed SMILES from the request.

status: "succeeded"

external_id: optional string

Client-provided molecule identifier, if one was supplied.

AdmeMoleculeFailed object { id, adme, error, 3 more }

id: string

Internally generated molecule identifier.

adme: unknown

error: object { code, message, details }

code: string

Machine-readable error code

message: string

Human-readable error message

details: optional unknown

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

smiles: string

Echoed SMILES from the request.

status: "failed"

external_id: optional string

Client-provided molecule identifier, if one was supplied.

started_at: string

formatdate-time

status: "pending" or "running" or "succeeded" or "failed"

One of the following:

"pending"

"running"

"succeeded"

"failed"

version: string

Model version used for prediction

workspace_id: string

Workspace ID

idempotency_key: optional string

Client-provided idempotency key

Start an ADME prediction

curl https://api.boltz.bio/compute/v1/predictions/adme \
    -H 'Content-Type: application/json' \
    -H "x-api-key: $BOLTZ_API_KEY" \
    -d '{
          "input": {
            "molecules": [
              {
                "smiles": "x"
              }
            ]
          },
          "model": "adme-v1"
        }'

{
  "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"
}