ADMET
ADMET workflow - Absorption, Distribution, Metabolism, Excretion, and Toxicity.
ADMETResult
dataclass
ADMETResult(workflow_data: dict[str, Any], workflow_type: str, workflow_uuid: str, complete: bool = True)
Bases: WorkflowResult
Result from an ADMET workflow.
submit_admet_workflow
submit_admet_workflow(initial_smiles: SMILES, name: str = 'ADMET Workflow', folder_uuid: str | None = None, folder: Folder | None = None, max_credits: int | None = None, webhook_url: str | None = None, is_draft: bool = False) -> Workflow[ADMETResult]
Submits an ADMET workflow to predict drug-likeness properties.
Parameters:
| Name | Type | Description | Default |
|---|---|---|---|
initial_smiles
|
SMILES
|
molecule with SMILES for ADMET prediction |
required |
name
|
str
|
name of the workflow |
'ADMET Workflow'
|
folder_uuid
|
str | None
|
UUID of the folder to store the workflow in |
None
|
folder
|
Folder | None
|
destination folder |
None
|
max_credits
|
int | None
|
maximum credits for the workflow |
None
|
webhook_url
|
str | None
|
URL that Rowan will POST to when the workflow completes |
None
|
is_draft
|
bool
|
save as a draft without starting execution |
False
|
Returns:
| Type | Description |
|---|---|
Workflow[ADMETResult]
|
submitted workflow |
Raises:
| Type | Description |
|---|---|
ValueError
|
molecule has no SMILES associated with it |
HTTPStatusError
|
request to the API fails |