Building Block Libraries

Explore the various libraries available for retrosynthesis

For planning valid multi-step synthetic routes, various building block libraries are used to facilitate terminating different reaction subtrees. Our Retrosynthesis platform allows users to specify specific libraries for synthetic planning although it is recommended to select all libraries to improve the overall success rate. When submitting a query molecule for assessing synthetic accessibility, a list of libraries must be specified using respective id fields.

Considerations

• Library selection can influence the success of the retrosynthesis process. It's important to choose libraries that are well-suited for the specific synthetic routes.

• Some libraries may have limitations in terms of the reactions they can support or the average cost of available molecules. Use the latest libraries for optimal results (refer to the available_from field).

See here for more information on our Retrosynthesis capability.

List libraries

get

Retrieve a list of libraries.

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 libraries.

application/json

Libraries contain large collections of building blocks that can be used to construct computed synthetic routes. They contain additional metadata such as source information and price to aid in reproducing the synthesis process. The selection of libraries impacts the ability to resolve a retrosynthesis target meaning that with more building block libraries selected when submitting a query molecule, the chances of finding a viable synthetic route improves.

available_fromstring · date-timeRequired

The time when the library was made available. Older libraries may contain out-of-date information or have changing price data. It is recommended to use the latest libraries for optimal results.

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

idstringRequired

The unique resource identifier.

Example: id_32ALvrkANBUzVixmK2J2BrApeycPattern: ^\w+$

namestringRequired

Name of the library.

Example: Library A

objectstringRequired

The type of resource.

Example: objectPattern: ^\w+$

versionstringRequired

A version tag for the library.

Example: v1.0.0

422

Request validation failed.

application/json

get

/libraries

HTTPcURLJavaScriptPython

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

[
  {
    "available_from": "2000-01-01T00:00:00Z",
    "id": "id_32ALvrkANBUzVixmK2J2BrApeyc",
    "name": "Library A",
    "object": "object",
    "version": "v1.0.0"
  }
]