Retrosynthesis Engines

Explore the various engines available for retrosynthesis

Pending AI offers a novel Deep-Learning MCTS Retrosynthesis platform for synthetic planning. An engine provides the underlying architecture and functional procedure used for building complex multi-step synthetic routes. When submitting a query molecule for assessing synthetic accessibility, an engine must be specified using its respective id field.

Considerations

• An engine requires significant computational resources affected by different parameters when completing a Retrosynthesis job. Large screening campaigns are queued onto identical engine instances, potentially leading to longer wait times for screening results.

• Engine selection can significantly impact the diversity of the generated synthetic routes. Try different engines to yield varied synthetic routes

See here for more information on our Retrosynthesis capability.

List engines

get

Retrieve a list of engines.

Required scopes

This endpoint requires the following scopes:

Authorizations

oauth & token

OAuth2implicitRequired

OAuth2 authentication.

Authorization URL: Refresh URL:

AuthorizationstringRequired

Provide a valid Pending AI authentication token. Generating tokens can be done through the Pending AI CLI. Ensure you have an existing account or register for a new one.

pending auth login
pendingai auth token

Responses

200

Returns a list of engines.

application/json

Engines are used when performing a retrosynthesis plan for a target molecule. Engines determine the Deep-Learning infrastructure used for building retrosynthetic routes and the specific algorithms employed during the procedure.

Since time requirements can vary for each molecule, consider that the wait time for a job can depend on other requests for a particular engine.

idstringRequired

The unique resource identifier.

Example: id_32ALvrkANBUzVixmK2J2BrApeycPattern: ^\w+$

last_alivestring · date-timeRequired

The lastest time the engine was used.

Example: 2000-01-01T00:00:00Z

namestringRequired

Name of the engine.

Example: Engine A

objectstringRequired

The type of resource.

Example: objectPattern: ^\w+$

422

Request validation failed.

application/json

get

/engines

HTTPcURLJavaScriptPython

GET /retro/v2/engines HTTP/1.1
Host: api.pending.ai
Authorization: Bearer YOUR_SECRET_TOKEN
Accept: */*

[
  {
    "id": "id_32ALvrkANBUzVixmK2J2BrApeyc",
    "last_alive": "2000-01-01T00:00:00Z",
    "name": "Engine A",
    "object": "object"
  }
]