Design Hub developer guide - REST API

• Authorize requests
  • with API key
  • with Bearer token
  • Error codes
• Methods
  • GET /api/user
  • GET /api/projects
  • GET /api/hypotheses
  • GET /api/designsets
  • GET /api/compounds/public
  • POST /api/compounds/:id/data
  • POST /api/compounds/:id/additionalfield
  • POST /api/compounds/:id/attach
  • POST /api/compounds/internal/:id/attach
  • GET /api/compounds/export
  • POST /api/tags/:id
  • POST /upload/api - multipart
  • POST /upload/api - JSON
  • POST /api/import/rawdata
  • GET /api/import/rawdata/status/:id
  • GET /api/import/rawdata/errors/:id
  • POST /api/calculations/:compoundCollectionType/:compoundCollectionId/run
  • DELETE /api/calculations/:compoundCollectionType/:compoundCollectionId/:calculationId
  • GET /api/calculations/:compoundCollectionType/:compoundCollectionId/active
  • GET /api/calculations/:compoundCollectionType/:compoundCollectionId/poll
  • POST /api/calculations/:compoundCollectionType/:compoundCollectionId/replace
• Postman

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. Additionally, when using OpenIDConnect authentication, Bearer tokens issued by the identity provider can be used as well.

Authorize requests with API key

Use of most API endpoints requires successful, per-request authentication and authorization. Authentication is done through API tokens in request headers, which identify an existing user of the application. The user account also needs ACCESS_REST_API permission to be able to use this API, and to create and view their 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.

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"
}

Authorize requests with Bearer tokens

Use of most API endpoints requires a successful authentication. Using OpenIDConnect based authentication, users with valid access tokens can authorize requests using Bearer authentication. The token can be obtained from the identity provider.

Once a token is available, specifying them on HTTP requests can be done on the Authorization header:

user:~/app$ export TOKEN=eyJhbG...FaEyTA
user:~/app$ curl -H "Authorization: Bearer $TOKEN" "http://server:port/api/domainname/user"
{
  "user_id": 1,
  "displayName": "Tester"
}

Error codes

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 or Authorization header not specified on the request
401 Unauthorized	X-API-KEY value or Bearer token is invalid
404 Not found	HTTP path or method specified in the request doesn't exist
415 Unsupported media type	The request's content type is incorrect (e.g. Content-type: application/json is missing)

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 body:

{
  "user_id": number,
  "displayName": string
}

Property name	Type	Description
user_id	number	internal identifier of the user
displayName	string	user-specified display name

Response content-type: application/json

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,
    "key": string,
    "last_used": string
  }, ...
}

Property name	Type	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[*].key	string	Unique identifier 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.

Get hypotheses

HTTP Request: GET /api/hypotheses

Purpose: List of hypotheses in the specified projects.

Request headers: X-API-KEY required

Query parameters:

Parameter name	Required	Type	Description
myprojects	No	boolean	Filter by projects to which the user is assigned
project_id	Yes	List of numbers	Filter by a comma separated list of project identifiers to which the hypotheses belong

Response content-type: application/json

Response body:

[
  {
    "content_id": string,
    "title": string,
    "tags": string,
    "create_date": string,
    "modify_date": string,
    "project_id": number,
    "priority_label": string,
    "status_id": number,
    "status_label": string,
    "assignee": string,
    "assignee_username": string
  }, ...
}

Property name	Type	Description
hypothesis list	list	An unordered list of hypotheses.
hypothesis list[*].content_id	string	Unique, internal identifier of the hypothesis.
hypothesis list[*].title	string	Human friendly name of the hypothesis.
hypothesis list[*].tags	List of string	A list of tags assigned to the hypothesis.
hypothesis list[*].create_date	string	The date when the hypothesis was created, in ISO date format, UTC timezone.
hypothesis list[*].modify_date	string	The date when the hypothesis was last changed, in ISO date format, UTC timezone.
hypothesis list[*].project_id	number	The unique identifier of the project.
hypothesis list[*].priority_label	string	The label of the priority attached to this hypothesis.
hypothesis list[*].status_id	number	The id of the status of this hypothesis. Optional - this value is undefined for private hypotheses.
hypothesis list[*].status_label	string	The label of the status of this hypothesis. Optional - this value is undefined for private hypotheses.
hypothesis list[*].assignee	string	The display name of the user this hypothesis is assigned to. Optional - this value is undefined for unassigned hypotheses.
hypothesis list[*].assignee_username	string	Unique user identifier of the user this hypothesis is assigned to. Optional - this value is undefined for unassigned hypotheses.

Get design sets

HTTP Request: GET /api/designsets

Purpose: Provides list of design sets accessible to the authorized user.

Request headers: X-API-KEY required

Query parameters:

Parameter name	Required	Type	Description
project_id	Yes	List of numbers	Comma separated list of project identifiers to which the design sets belong

Response content-type: application/json

Response body:

[
  {
    "content_id": string,
    "title": string,
    "tags": string,
    "create_date": string,
    "modify_date": string,
    "parent_title": string,
    "parent_content_id": string,
    "priority_label": string,
    "status_id": number,
    "status_label": string,
    "assignee": string,
    "assignee_username": string
  }, ...
}

Property name	Type	Description
design set list	list	An unordered list of design sets.
design set list[*].content_id	string	Unique, internal identifier of the design set.
design set list[*].title	string	Human friendly name of the design set.
design set list[*].tags	List of string	A list of tags assigned to the design set.
design set list[*].create_date	string	The date when the design set was created, in ISO date format, UTC timezone.
design set list[*].modify_date	string	The date when the design set was last changed, in ISO date format, UTC timezone.
design set list[*].parent_title	string	The design set's parent title.
design set list[*].parent_content_id	string	The design set's parent unique, internal identifier.
design set list[*].priority_label	string	The label of the priority attached to this design set.
design set list[*].status_id	number	The id of the status of this design set.
design set list[*].status_label	string	The label of the status of this design set.
design set list[*].assignee	string	The display name of the user this design set is assigned to. Optional - this value is undefined for unassigned design sets.
design set list[*].assignee_username	string	The unique user ID of the user this design set is assigned to. Optional - this value is undefined for unassigned design sets.

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

Query parameters:

Parameter name	Required	Type	Description
offset	No	number	number of compounds to skip in the beginning of the list, default 0
limit	No	number	maximum size of list, default based on Design Hub config parameter limitPublicCompoundsListSize
format	No	string	output compound format supported by JChem Microservices IO. See file formats here

Response content-type: application/json

Response body:

{
  "compounds": [
    {
      "content_id": string,
      "currentId": string,
      "previousIds": [ string, ... ],
      "source": string,
      "url": string
    },
    ...
  ],
  "total": number,
  "limit": number,
  "offset": number
}

Property name	Type	Description
compounds	list	A list of compound records ordered by record creation date
compounds[*].content_id	string	content ID of the compound, e.g. "9d9c663085df0d12e5e826107eefcd5dcd99d06a"
compounds[*].currentId	string	Latest known ID of the compound, e.g. "CXN-123456"
compounds[*].previousIds	list of strings	List of previously known IDs of the compound, e.g.: ["VXN-1234567"]
compounds[*].source	string	formatted source of the compound (formatted by provided format, MRV if format not provided)
compounds[*].url	string	A root relative URL to the compound's dedicated webpage, e.g.: "/compounds/find/CXN-123456"
compounds[*].formattedSourceError	string	Error detail if compound cannot be converted to specified format.
total	number	Number of all public compounds that can be obtained using this endpoint
offset	number	Index of the first compound in this result set
limit	number	Number of compounds requested

Upload data to compound

HTTP Request: POST /api/compounds/:id/data

Purpose: adds data to a compound

Request headers: X-API-KEY required

URL parameters:

Parameter name	Required	Type	Description
id	Yes	string	the content ID, virtual ID or substance ID of the selected compound

Request content-type: application/json

Request body: a JSON object with the following values

Parameter name	Required	Type	Description
column	Yes	string	Column name for the uploaded value
value	Yes	string or number or number array	Uploaded value

Response: HTTP status 200 in case of success, error code otherwise

Sets "Additional Field" value of a compound

HTTP Request: POST /api/compounds/:id/additionalfield

Purpose: uploads value of given additional field to a compound

Request headers: X-API-KEY required

URL parameters:

Parameter name	Required	Type	Description
id	Yes	string	the content ID, virtual ID or substance ID of the selected compound

Request content-type: application/json

Request body: a JSON object with the following values

Parameter name	Required	Type	Description
name	Yes	string	Name of the additional field (not label). For list of available values see the server configuration.
value	Yes	string or number	New value of the field

Response: HTTP status 200 in case of success, error code otherwise

Add comments and files to compounds

HTTP Request: POST /api/compounds/:id/attach

Purpose: allows attaching generated files, and comments to a compound

Request headers: X-API-KEY required

URL parameters:

Parameter name	Required	Type	Description
id	Yes	string	the content ID of the selected compound

Request content-type: application/json

Request body: a JSON object with the following values

Parameter name	Required	Type	Description
link	No	string	A single URL (https://) to be attached to the compound as a comment
comment	No	string	A free text comment to be added to the compound
files	No	array of objects	A list of generated files to attach to the compound
files[*].fileName	Yes	string	name of the file
files[*].content	One of content or contentBase64 is required	string	plain text contents of the file for text or xml files
files[*].contentBase64	One of content or contentBase64 is required	string	base64 encoded contents of the file for binary files
files[*].mimeType	Yes	string	mime type hint for the file - for certain mime types thumbnail images may be generated
visibility	No	string	the visibility type of the attachment. One of internal or public. Default: public.

Response content-type: application/json

Response body:

{
  "contentUrl": string
}

Add comments and files to a compound

HTTP Request: POST /api/compounds/internal/:id/attach

Same as Attach internal data to compound used with the visibility parameter set to internal.

Deprecated in favor of Attach internal data to compound.

Export compounds data

HTTP Request: GET /api/compounds/export

Purpose: allows the export of compounds data using filters

Request headers: X-API-KEY required

Query parameters:

Parameter name	Required	Type	Description
offset	No	number	number of compounds to skip in the beginning of the list, default 0
limit	No	number	maximum size of list, default based on Design Hub config parameter limitPublicCompoundsListSize
format	No	string	output compound format supported by JChem Microservices IO. See file formats here.
registration_ids	No	string	a comma separated list of latest known ID of the compounds
project_label	No	string	a comma separated list of project labels
project_key	No	string	a comma separated list of project keys
project_id	No	string	a comma separated list of Design Hub's internal project IDs
hypothesis_content_ids	No	string	comma separated list of hypotheses identifiers
hypothesis	No	string	comma separated hypothesis titles
designset_content_ids	No	string	a comma separated list of design set identifiers
designset	No	string	comma separate list of design set titles
status	No	string	comma separated list of compound statuses; e.g. Draft, Ready for review, ...
author	No	string	comma separated list of display names of compound authors
author_username	No	string	comma separated list of unique IDs (usernames) of compound authors
assignee	No	string	comma separated list of display names for compound assignees
assignee_username	No	string	comma separated list of unique IDs (usernames) for compound assignees
structure	No	string	chemical query structure in SMARTS or CXSMARTS format
searchType	No	string	chemical search type. One of sss, sim, or dup. Default: sss.
create_date	No	string	a relative date filter to show compounds that were created within the desired time frame; accepted values are from this set: [1d, 1w, 1m, 3m, 1y, 10y]
create_date_before	No	Date in ISO8601 format in UTC	the creation date of the compound has to be before this date. If a value for create_date is given, this parameter will be ignored.
create_date_after	No	Date in ISO8601 format in UTC	the creation date of the compound has to be after this date. If a value for create_date is given, this parameter will be ignored.
modify_date	No	string	a relative date filter to show compounds that were modified within the desired time frame; accepted values are from this set: [1d, 1w, 1m, 3m, 1y, 10y]
modify_date_before	No	Date in ISO8601 format in UTC	the last modification date of the compound has to be before this date. If a value for modify_date is given, this parameter will be ignored.
modify_date_after	No	Date in ISO8601 format in UTC	the last modification date has to be after this date. If a value for modify_date is given, this parameter will be ignored.
visibility	No	string	sharing related state of a compound. One of: private, public or mixed. Default: mixed.

Response content-type: application/json

Response body:

{
  "compounds": [
    {
      "id": string,
      "content_id": string,
      "private": boolean,
      "project_label": string,
      "project_key": string,
      "project_id": number,
      "designset_content_id": string;
      "designset_title": string;
      "hypothesis_content_id": string;
      "hypothesis_title": string;
      "author": string,
      "author_username": string,
      "assignee": string,
      "assignee_username": string,
      "create_date": string,
      "modify_date": string,
      "status": string,
      "source": string,
      <additional fields>
      <calculated data schema>
      <calculated data fields>
    },
    ...
  ],
  "total": number,
  "limit": number,
  "offset": number,
  "hasMore": boolean
}

Property name	Type	Description
compounds	list	A list of compound records ordered by record creation date.
compounds[*].id	string	Latest known ID of the compound, e.g. "CXN-123456".
compounds[*].content_id	string	Design Hub's internal ID of the compound, e.g. "9d9c663085df0d12e5e826107eefcd5dcd99d06a".
compounds[*].private	boolean	Visibility of the compound.
compounds[*].project_label	string	The project to which this compound belongs.
compounds[*].project_key	string	The unique ID of the project to which the compound belongs.
compounds[*].project_id	number	Design Hub's internal ID of the project to which this compound belongs.
compounds[*].designset_title	string	The design set title to which the compound belongs.
compounds[*].designset_content_id	string	The design set identifier to which the compound belongs.
compounds[*].hypothesis_title	string	The hypothesis title to which the compound belongs.
compounds[*].hypothesis_content_id	string	The hypothesis identifier to which the compound belongs.
compounds[*].author	string	The display name of the compound's author as known to other users.
compounds[*].author_username	string	The unique ID (username) of the compound's author.
compounds[*].assignee	string	The display name of the user to which the compound is assigned as known to other users.
compounds[*].assignee_username	string	The unique ID (username) of the user to which the compound is assigned.
compounds[*].create_date	string	The date when the compound was created, in ISO date format, UTC timezone.
compounds[*].modify_date	string	The date when the compound was last changed, in ISO date format, UTC timezone.
compounds[*].status	string	Status of the compound
compounds[*].source	string	formatted source of the compound (formatted by provided format, MRV if format not provided).
compounds[*].<additional fields>	string|number	Additional Fields.
compounds[*].formattedSourceError	string	Error detail if compound cannot be converted to specified format.
compounds[*].<calculated data fields>	<calculated data field id>: { value: string\|number\|boolean, modifier?: "<<"\|"<"\|"<="\|"="\|"*"\|"~"\|">="\|">", ">>", error?: string }	Fields containing calculated data for the compound.
calculated_data_schema	<calculated data field id>: { uiGroup: string, pluginName: string, pluginLabel: string, pluginSettings: object, columnLabel: string, key: string, valueType: "numeric"\|"text"\|"numericArray"\| "cxsmarts" }	Description of the calculated data fields
total	number	Number of all public compounds that can be obtained using this endpoint.
offset	number	Index of the first compound in this result set.
limit	number	Number of compounds requested.
hasMore	boolean	Indicates that there are more compounds matching the specified filters.

Upload tags to compound, design set or hypothesis

HTTP Request: POST /api/tags/:id

Purpose: uploads tags to a compound, design set or hypothesis

Request headers: X-API-KEY required

URL parameters:

Parameter name	Required	Type	Description
id	Yes	string	the content ID, virtual ID or substance ID of a compound or content ID of a design set or content ID of a hypothesis

Request content-type: application/json

Request body: a JSON object with the following values

Parameter name	Type	Description
command	string	Either Add or ReplaceAll. Add adds the list of tags to the existing tags, ReplaceAll removes all existing tags and replace them with the provided array
tags	array of strings	Tags to be added (ReplaceAll with empty array removes the existing tags)

Response: HTTP status 200 in case of success, error code otherwise

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 302 Redirect that should be opened in 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: a JSON object with the following values:

Property name	Required	Type	Description
structures	Yes	string	A string serialized representation of a chemical structure file recognized by the Chemaxon IO system

Response content-type: application/json

Response body:

Property name	Type	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 as a string:

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"
}

Import, update compounds and data

HTTP Request: POST /api/import/rawdata

Purpose: Provides a way for uploading raw data, similarly to the import plugins.

Request content-type: application/json

Request body: A JSON array of objects, each with the following properties:

Property name	Type	Required	Description
external_id	string	Yes	A unique record identifier
substance_id	string	No	Physical substance identifier of the compound
virtual_id	string	No	A non-Design Hub generated virtual identifier of the compound
source	string	Yes	Chemical structure of the compound
owner_username	string	Yes	username or identifier as obtained from the identity provider
generate_virtual_id	boolean	No	Deprecated
project_id	number	One of project_id and project_key required	Design Hub internal project identifier
project_key	string	One of project_id and project_key required	Design Hub external project identifier (acquired when fetching projects from company plugin)
hypothesis_title	string	No	title of a hypothesis in which compounds is stored
designset_title	string	No	title of a design set in which compound is stored
status_id	number	One of status_id and status_label required	Design Hub internal status identifier
status_label	string	One of status_id and status_label required	Status label
source_system	string	No	Label of the compound source. This attribute will be published for storage plugins.
visibility	number	No	private/shared visibility flag. for private use 0, for public use 1. default is 1
raw_data	Object	No	Compound properties. Object keys matching the name of compoundFields will be used to update the value of custom fields, while the rest are stored as Imported data. For complete description see the Import Plugin developer guide.
add_tags	string[]	No	Tags to be added to the compound records.
allow_user_provisioning	boolean	No	When set to false, then unknown owner_username records will fail. When set to true, then unknown owner_username records will succeed and create new deactivated user accounts.

Response content-type: application/json

Response body:

Property name	Type	Description
import_session_id	number	The import session id.

Example:

curl -X POST -H "X-API-KEY: <my key>" -H "Content-Type: application/json" -d @import.json "http://localhost:8888/api/import/rawdata"

If the request succeeds, the server returns a response containing the started import session ID. Example:

{
  "import_session_id": 6
}

Get status of the raw data import

HTTP Request: GET /api/import/rawdata/status/:id

Purpose: Provides a way to check the status of an import.

Request content-type: application/json

URL parameters:

Parameter	Required	Type	Description
id	Yes	number	import session id

Response content-type: application/json

Response body:

Property name	Type	Description
error_count	number	The number of records that threw exceptions and couldn't be imported.
remaining_count	number	The number of records that are still not imported.
total_count	number	The total number of records.
last_error	object { description, timestamp}	The description and timestamp (both as strings) of the last encountered error. Returned only if an error occurs.

Example:

curl -H "X-API-KEY: <my key>" "http://localhost:8888/api/import/rawdata/status/6"

Response example:

{
  "remaining_count": 0,
  "error_count": 3,
  "total_count": 3,
  "last_error": {
    "timestamp": "2023-10-17T09:30:44.731Z",
    "description": "rest-api: Unknown user stageworkern..." 
  }
}

Get the errors of the raw data import

HTTP Request: GET /api/import/rawdata/errors/:id

Purpose: Provides a way to check the errors that occured during an import.

Request content-type: application/json

URL parameters:

Parameter	Required	Type	Description
id	Yes	number	import session id

Query parameters:

Parameter	Required	Type	Description
offset	No	number	The number of errors to skip in the beginning of the list, default is 0.
limit	No	number	The maximum size of the list, default and maximum is 100.

Response content-type: application/json

Response body:

Property name	Type	Description
external_id	string	The external id coming from the record in the imported file.
error_cause	number	The description of the error.
content_id	number	The content id from Design Hub, if it exists.

Example:

curl -H "X-API-KEY: <my key>" "http://localhost:8888/api/import/rawdata/errors/6"

Response example:

[{
  "external_id": "VVVVV11113",
  "content_id": null,
  "error_cause": "Unknown user stageworker\nError: Unknown user stageworker..." 
}]

Run calculations on compounds

HTTP Request: POST /api/calculations/:compoundCollectionType/:compoundCollectionId/run

Purpose: Provides a way to run calculations on compounds.

Request content-type: application/json

URL parameters:

Parameter name	Required	Type	Description
compoundCollectionType	Yes	string	The type of the compound collection: project or designset.
compoundCollectionId	Yes	string	The id of the compound collection.

Request body: A JSON object, with the following properties:

Property name	Required	Type	Description
name	Yes	string	The name of the requested calculator
settings	Yes	object	An object containing the settings of the calculator. Provide empty object if the calculator does not require settings.

Response content-type: application/json

Response body:

Property name	Type	Description
calculation_id	number	An id that identifies the calculation (calculator and its settings).

Example:

curl -X POST -H "X-API-KEY: <my key>" -H "Content-Type: application/json" -d @run_calculation.json "http://localhost:8888/api/calculations/project/1/run"

If the request succeeds, the server returns a response containing the started calculation ID. Example:

{
  "calculation_id": 6
}

Delete calculations on compounds

HTTP Request: DELETE /api/calculations/:compoundCollectionType/:compoundCollectionId/:calculationId

Purpose: Provides a way to delete calculations on compounds.

Request content-type: application/json

URL parameters:

Parameter name	Required	Type	Description
compoundCollectionType	Yes	string	The type of the compound collection: project or designset.
compoundCollectionId	Yes	string	The id of the compound collection.
calculationId	Yes	string	An id that identifies the calculation (calculator and its settings)

Response: HTTP status 200 in case of success, error code otherwise

Example:

curl -X DELETE -H "X-API-KEY: <my key>" -H "Content-Type: application/json" -d @delete_calculation.json "http://localhost:8888/api/calculations/designset/88886ab9f0675120b8e6ab75ef6d9d0a1caad3b4/34"

List active calculations

HTTP Request: GET /api/calculations/:compoundCollectionType/:compoundCollectionId/active

Purpose: Lists active calculations on a given collection of compounds.

Request content-type: application/json

URL parameters:

Parameter name	Required	Type	Description
compoundCollectionType	Yes	string	The type of the compound collection: project or designset.
compoundCollectionId	Yes	string	The id of the compound collection.

Response content-type: application/json

Response body: A JSON array of objects, each with the following properties:

Property name	Type	Description
compound_collection_type	string	Type of the compound collection, project or designset.
compound_collection_id	string	Design Hub id of the compound collection.
calculation_id	number	An id that identifies the calculation (calculator and its settings).
calculation_settings	object	An object defining the calculation settings.
name	string	The name of the calculator

Example:

curl -X GET -H "X-API-KEY: <my key>" -H "Content-Type: application/json" -d @active_calculations.json "http://localhost:8888/api/calculations/project/2/active"

If the request succeeds, the server returns a response containing details about active calculations. Example:

[{
  "compound_collection_type": "project",
  "compound_collection_id": "2",
  "calculation_id": 134,
  "calculation_settings": {},
  "name": "calculatedProperties"
}]

Poll ongoing calculations

HTTP Request: GET /api/calculations/:compoundCollectionType/:compoundCollectionId/poll

Purpose: Get details on ongoing calculations on a given collection of compounds.

Request content-type: application/json

URL parameters:

Parameter name	Required	Type	Description
compoundCollectionType	Yes	string	The type of the compound collection: project or designset.
compoundCollectionId	Yes	string	The id of the compound collection.

Response content-type: application/json

Response body: A JSON array of objects, each with the following properties:

Property name	Type	Description
compound_collection_type	string	The type of the compound collection: project or designset.
compound_collection_id	string	Design Hub id of the compound collection.
calculation_id	number	An id that identifies the calculation (calculator and its settings).
done	number	Number of compounds where the calculation has already finished.
total	number	Number of compounds in the given collection.
status	string	Status of the calculation, RUNNING or FINISHED.

Example:

curl -X GET -H "X-API-KEY: <my key>" -H "Content-Type: application/json" -d @poll_calculations.json "http://localhost:8888/api/calculations/project/2/poll"

If the request succeeds, the server returns a response containing details about ongoing calculations. Example:

[{
  "compound_collection_type": "project",
  "compound_collection_id": "2",
  "calculation_id": 134,
  "done": 15,
  "total": 30,
  "status": "RUNNING"
}]

Replace existing calculations

HTTP Request: POST /api/calculations/:compoundCollectionType/:compoundCollectionId/replace

Purpose: Replace existing calculations on a given collection of compounds.

Request content-type: application/json

URL parameters:

Parameter name	Required	Type	Description
compoundCollectionType	Yes	string	The type of the compound collection: project or designset.
compoundCollectionId	Yes	string	The id of the compound collection.

Request body: A JSON object, with the following properties:

Property name	Required	Type	Description
name	Yes	string	The name of the requested new calculator
settings	Yes	object	An object containing the settings of the requested new calculator. Provide empty object if the calculator does not require settings.
calculationIdToDelete	Yes	number	An id that identifies the calculation to delete (calculator and its settings)

Response content-type: application/json

Response body:

Property name	Type	Description
calculation_id	number	An id that identifies the new calculation (calculator and its settings).

Example:

curl -X POST -H "X-API-KEY: <my key>" -H "Content-Type: application/json" -d @replace_calculation.json "http://localhost:8888/api/calculations/project/2/replace"

If the request succeeds, the server returns a response containing the started calculation ID. Example:

{
  "calculation_id": 6
}

Postman

A Postman Collection v2.1 formatted set of example requests are available in the following download. To use:

1. Import the collection file into the Postman application
2. Set your server address as a variable
3. Set your API key as a variable/secret

Download Postman Collection from here.