Design Hub developer guide - REST API

    Available from v20.13.0, Design Hub includes a token based API access layer. Authenticated users of the system can generate API keys to be used to authorize HTTP requests made by other applications, outside of active login sessions.

    Authorize requests

    Use of most API endpoints requires a successful token based authentication. The user needs ACCESS_REST_API permission to be able to manipulate and view API tokens. The token can be obtained by opening the corner menu on the user interface and creating a new token. Here, previous tokens can be invalidated as well.

    access keys dialog

    Once a token has been obtained, specifying them on HTTP requests can be done in the X-API-KEY header:

    user:~/app$ curl -H "X-API-KEY: XFBg+9IVHhTRviLF1WOHgD0U2QS5Ww8oHqqG+405" http://server:port/api/user
    {
      "user_id": 1,
      "displayName": "Tester"
    }

    Different HTTP errors are returned for incorrect authentication. The following spreadsheets describes which status code corresponds to which check.

    Status code Description
    400 Bad request X-API-KEY header not specified on the request
    401 Unauthorized X-API-KEY value is invalid
    404 Not found HTTP path or method specified in the request doesn't exist

    Methods

    Get user details

    HTTP Request: GET /api/user

    Purpose: Provides basic information about the user authorized by the access token.

    Request headers: X-API-KEY required

    Response content-type: application/json

    Response body:

    {
      "user_id": number,
      "displayName": string
    }
    Property name Value Description
    user_id number internal identifier of the user
    displayName string user-specified display name

    Get projects

    HTTP Request: GET /api/projects

    Purpose: Provides list of projects accessible to the authorized user.

    Request headers: X-API-KEY required

    Response content-type: application/json

    Response body:

    [
      {
        "project_id": number,
        "label": string,
        "last_used": string
      }, ...
    }
    Property name Value Description
    project list list An unordered list of projects
    project list[*].project_id number Unique, internal identifier of the project.
    project list[*].label string Human friendly name of the project.
    project list[*].last_used string Serialized date object representing when this project was last used, in ISO date format, UTC timezone. May be used for sorting.

    List compounds and IDs

    HTTP Request: GET /api/compounds/public

    Purpose: Provides all IDs and compounds publicly available in the system. May be used to make Design Hub generated IDs usable in other systems.

    Request headers : X-API-KEY required

    Response content-type: application/json

    Response body:

    [
      {
        "currentId": string,
        "previousIds": [ string, ... ],
        "source": string
      }, ...
    }
    Property name Value Description
    compound list list An unordered list of compounds
    compound list[*].currentId string Latest known ID of the compound, e.g. "CXN-123456"
    compound list[*].previousIds list of strings List of previously known IDs of the compound, e.g.: ["VXN-1234567"]
    compound list[*].source string MRV formatted source of the compound

    Multipart form upload

    HTTP Request: POST /upload/api

    Purpose: Provides a way for simple web sites to send molecules to Design Hub.

    Request content-type: multipart/form-data

    Request body: a chemical structure file recognized by ChemAxon IO system

    Response content-type: application/json

    Response body: a HTTP redirect that should be opened by the user's browser

    Example:

    A curl command produces valid multipart request, when the data flag refers to a file using the @ symbol:

    user:~/app$ curl -X POST -F structures=@/path/to/file/filename.sdf "http://localhost:8888/upload/api"

    A browser form with a file input also produces a valid multipart request, when the form’s action attribute and the file input’s name attribute are specified as below:

    <form action="http://design-hub-example.com/upload/api" enctype="multipart/form-data" method="post">
     <input type="file" name="structures" />
     <button>Upload</button>
    </form>

    When submitted, this sends the following HTTP request:

    POST /upload/api HTTP/1.1
    Host: design-hub-example.com
    Content-Type: multipart/form-data; boundary="the_boundary"
    Content-Length: number_of_bytes_in_entire_request_body
    --the_boundary
    Content-Disposition: form-data; name="structures"; filename="records.mrv"
    Content-Type: application/octet-stream
     
    Chemical file data
    --the_boundary--

    If the request succeeds, the server returns HTTP 302 Moved temporarily status code, along with a redirect URL containing a unique ID that references the parsed contents of the file. Integrating applications should open this URL in the user’s browser. This unique URL is valid for 5 minutes.

    HTTP/1.1 302
    Location: /new/compound/?cache=1164293e37ca9d47cbdfded5

    JSON upload

    HTTP Request: POST /upload/api

    Purpose:Provides a way for applications to send molecules to Design Hub.

    Request content-type: application/json

    Request body:

    Property name Value Description
    structures string A string serialized representation of a chemical structure file recognized by ChemAxon IO system

    Response content-type : application/json

    Response body : a JSON object including the following properties:

    Property name Value Description
    url string a root relative URL (path) that should be opened by the user's browser

    Example:

    A valid request has the Content-Type of application/json and the body contains a JSON structure, with the file contents under the structures key:

    POST /upload/api HTTP/1.1
    Host: design-hub-example.com
    Content-Type: application/json
    Content-Length: number_of_bytes_in_entire_request_body
    { "structures": "chemical file data" }

    If the request succeeds, the server returns a simple JSON object containing a unique URL that references the parsed contents of the file. Integrating applications should open this URL in the user’s browser. This unique URL is valid for 5 minutes.

    HTTP/1.1 200
    {
      "url": "/new/compound/?cache=1164293e37ca9d47cbdfded5"
    }