What is the endpoint for [B001]Chemical Structure Search?

The [B001]Chemical Structure Search endpoint is POST https://connect.patsnap.com/chemical-openapi/compound.

What data can [B001]Chemical Structure Search return?

[B001]Chemical Structure Search returns chemical structures based on key information. See the Response Schema and Success Response Example on this page for the full structure.

Where can I find the OpenAPI schema for [B001]Chemical Structure Search?

The OpenAPI schema is available at /openapi.json#/paths/~1chemical-openapi~1compound/post. You can also browse the full specification at /openapi.json.

[B001]Chemical Structure Search

post

https://connect.patsnap.com/chemical-openapi/compound

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Search chemical structures based on key information.

Only one of name, formula, inchi, smiles can be selected for one query. When inchi or smiles is selected, search_type must be populated.

Request Parameters

List of parameters supported by this API endpoint

Name	Type	Example	Description
`name`	`string`	`Aspirin`	Common names of structure
`formula`	`string`	`C9H8O4`	Molecular formula
`inchi`	`string`	`InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)`	Structure Inchi
`smiles`	`string`	`CC(=O)OC1=CC=CC=C1C(O)=O`	Structure Smiles
`search_type`	`string`	`EXT`	Structure search type, the default value is EXT. The option value is EXT, SIM, SUB which means Exact search, Similarity search, Substructure search. Only support inchi, smiles input.
`sim_threshold`	`number<float>`	`0.5`	Minimum similar score for similarity search, valid for SIM search type only, 0.5 by default.
`include_stereo`	`boolean`	`true`	If include stereo isomers, valid for EXT, SUB search types only, true by default.
`include_tautomer`	`boolean`	`true`	If include tautomers, valid for EXT, SUB search types only, true by default.
`include_charge`	`boolean`	`true`	If include charge difference, valid for EXT, SUB search types only, true by default.
`include_isotope`	`boolean`	`true`	If include isotope difference, valid for EXT, SUB search types only, true by default.
`include_radical`	`boolean`	`true`	If include radical difference, valid for EXT, SUB search types only, true by default.
`page` Required	`integer<int32>`	`1`	Page number. Current page number, start from 1.
`rows` Required	`integer<int32>`	`10`	Page Size. Current page result size, not greater than 100.

Request Example

Example request body for this API endpoint

JSON

{
  "name": "Aspirin",
  "page": 1,
  "rows": 10,
  "inchi": "InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)",
  "smiles": "CC(=O)OC1=CC=CC=C1C(O)=O",
  "formula": "C9H8O4",
  "search_type": "EXT",
  "sim_threshold": 0.5,
  "include_charge": true,
  "include_stereo": true,
  "include_isotope": true,
  "include_radical": true,
  "include_tautomer": true
}

Response Schema

Structure of the API response data

Field Name	Type	Example	Description
`data`	`object`	-	response data
`total`	`integer<int64>`	`100`	Total Structure Count
`results`	`array`	`Please check the form: OpenCompoundItem`	Structure records
`inchi_key`	`string`	`BSYNRYMUTXBXSQ-UHFFFAOYSA-N`	InchiKey
`similarity`	`number<float>`	`0.98`	Similarity. Structure Similarity Tanimoto structure similarity score For similarity search only
`paper_count`	`integer<int32>`	`20`	Related paper count
`patent_count`	`integer<int32>`	`20`	Related patent count
`status` Required	`boolean`	`false`	Status
`error_msg`	`string`	`The request parameter format is incorrect！`	Error Message
`error_code` Required	`integer`	`0`	Error Code

Success Response Example

Example of a successful API response

JSON

{
  "data": {
    "total": 100,
    "results": [
      {
        "inchi_key": "BSYNRYMUTXBXSQ-UHFFFAOYSA-N",
        "similarity": 0.98,
        "paper_count": 20,
        "patent_count": 20
      }
    ]
  },
  "status": true,
  "error_code": 0
}

Error Codes

List of possible error codes returned by this endpoint

Business Errors

Error Code	Description
`68300004`	Invalid parameter!
`68300005`	Search api failure!
`68300006`	Analytic basic access error!
`68300007`	Bad request!
`68300008`	Service error, please try again later!
`68300010`	The file does not comply with upload specifications!

Platform Errors

Error Code	Description
`67200000`	API call exceeds the total limit set by the platform!
`67200001`	API call exceeds the total limit set by the platform!
`67200002`	The current call rate is too fast, exceeding the current configuration limit QPS!
`67200003`	The key and secret parameters for applying for the token are incorrect or the client has been disabled!
`67200004`	The requested api does not have permission. Please contact our support personnel!
`67200005`	Insufficient account balance/number of calls!
`67200006`	The client has exceeded the activation validity period!
`67200007`	The current call exceeds the configured usage limit of the day!
`67200008`	Please check if the required apikey in the query parameter has been transmitted!
`67200009`	The apikey does not match the passed bearerToken. Please check if a valid token is being used!
`67200012`	The request is illegal!
`67200100`	The current server status is busy, request response timeout!
`67200101`	The API requested currently does not exist. Please check the request path!

HTTP Status Codes

Status Code	Description
`0`	Success
`201`	Created
`401`	Unauthorized
`403`	Forbidden
`404`	Not Found
`50400001`	Invalid parameter.
`50404002`	Unable to find related records.