---
title: "B001 Chemical Structure Search"
method: POST
path: "/chemical-openapi/compound"
tags: ["Chemical and Bio Data"]
---

# B001 Chemical Structure Search

`POST /chemical-openapi/compound`

## Request

- Base URL: `https://connect.patsnap.com`
- URL: `https://connect.patsnap.com/chemical-openapi/compound`
- Auth: HTTP bearer
- TypeScript: <https://skmtc.dev/patsnap/apis/patsnap-open-platform-api/docs/chemical-openapi/compound/post.ts> (a function with typed inputs; its response is checked against the schema)

Search chemical structures based on key information.

## Request body

- B001ChemicalOpenapiCompoundRequest
  - `name` string: Common names of structure
  - `formula` string: Molecular formula
  - `inchi` string: Structure Inchi
  - `smiles` string: Structure Smiles
  - `search_type` string: 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: Minimum similar score for similarity search, valid for SIM search type only, 0.5 by default.
  - `include_stereo` boolean: If include stereo isomers, valid for EXT, SUB search types only, true by default.
  - `include_tautomer` boolean: If include tautomers, valid for EXT, SUB search types only, true by default.
  - `include_charge` boolean: If include charge difference, valid for EXT, SUB search types only, true by default.
  - `include_isotope` boolean: If include isotope difference, valid for EXT, SUB search types only, true by default.
  - `include_radical` boolean: If include radical difference, valid for EXT, SUB search types only, true by default.
  - `page` integer, required: Page number. Current page number, start from 1.
  - `rows` integer, required: Page Size. Current page result size, not greater than 100.

## Response `200`

Successful b001 chemical structure search response.

- B001ChemicalOpenapiCompoundResponse
  - `data` B001ChemicalOpenapiCompoundOpenSearchResponse
    - `total` integer: Total Structure Count
    - `results` B001ChemicalOpenapiCompoundOpenCompoundItem[]: Structure records
      - `inchi_key` string: InchiKey
      - `similarity` number, float: Similarity. Structure Similarity Tanimoto structure similarity score For similarity search only
      - `paper_count` integer: Related paper count
      - `patent_count` integer: Related patent count
  - `status` boolean, required: Status
  - `error_msg` string: Error Message
  - `error_code` integer, required: Error Code

## Other responses

- `201`: Created.
- `401`: Unauthorized.
- `403`: Forbidden.
- `404`: Not Found.

---

[API](https://skmtc.dev/patsnap/apis/patsnap-open-platform-api.md) - [All operations](https://skmtc.dev/patsnap/apis/patsnap-open-platform-api/llms.txt) - [OpenAPI document](https://skmtc.dev/patsnap/apis/patsnap-open-platform-api/revisions/c2264a0de595?raw)