Synthesis Jobs

Submit target molecules for retrosynthesis and explore novel synthetic routes

For low-throughput screening or synthetic route exploration, a Retrosynthesis job can be submitted for a single query target molecule. The molecule, represented in SMILESarrow-up-right format, is provided alongside a set of guiding parameters impacting route diversity and results.

  • Fast synthetic accessibility can be assessed by reducing the time requirement for planning to processing_time=60 and yield only a single route number_of_routes=1.

  • Novel route exploration can be achieved by increasing the time and resource allocation, allowing for multiple routes to be generated and evaluated. Additionally, decreasing building_block_limit and reaction_limit forces the engine to consider more diverse reaction pathways, potentially leading to more novel synthetic routes.

Each job requires specifying a retrosynthesis_engine and building_block_libraries list corresponding to respective resource id fields of the engine and libraries. Our unique representation of synthetic routes provides a detailed reaction tree overview. See our examplesarrow-up-right for handling results for detailed analysis.

See herearrow-up-right for more information on our Retrosynthesis capability.

List jobs

get

Retrieve a list of jobs.

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lockRequired scopes
This endpoint requires the following scopes:
Authorizations
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
Query parameters
page-numberinteger · min: 1Optional

A page number for retrieving a collection of jobs. Pagination is number-based allowing for arbitrary page lookups. Note that page-size can impact page offset results.

Default: 1Example: 1
page-sizeinteger · min: 1 · max: 100Optional

The number of job resources returned in the response data. There can be fewer jobs returned than requested if the results do not exceed page-size.

Default: 10Example: 10
statusstring · enumOptional

Filter for job statuses to return resources with a matching status value. Use none to skip filtering.

Default: noneExample: nonePossible values:
Responses
get
/jobs

Create a job

post

Create a new retrosynthesis job. See the parameters field for options to control the retrosynthesis process.

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lockRequired scopes
This endpoint requires the following scopes:
Authorizations
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
Body

Request data for creating a new retrosynthesis job.

querystringRequired

A target molecule in a SMILES format to perform retrosynthesis on. If a molecule cannot be processed, the job will return no results.

Example: CC(=O)OCCPattern: ^[a-zA-Z0-9\(\)+-=#%+@\/\\\[\]\*]+$
Responses
post
/jobs

Retrieve a job

get

Retrieve a retrosynthesis job and any generated synthetic routes.

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lockRequired scopes
This endpoint requires the following scopes:
Authorizations
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
Path parameters
job_idstring · min: 1 · max: 255Required

A unique identifier for a job resource.

Example: job_32ALvrkANBUzVixmK2J2BrApeycPattern: ^\w+$
Responses
get
/jobs/{job_id}

Delete a job

delete

Delete a retrosynthesis job and any generated synthetic routes. The job cannot be deleted while in progress.

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lockRequired scopes
This endpoint requires the following scopes:
Authorizations
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
Path parameters
job_idstring · min: 1 · max: 255Required

A unique identifier for a job resource.

Example: job_32ALvrkANBUzVixmK2J2BrApeycPattern: ^\w+$
Responses
delete
/jobs/{job_id}

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