PApatsnap
Chemical and Bio Data

B001 Chemical Structure Search

Search chemical structures based on key information.

post/chemical-openapi/compound

Request

Request body

namestring

Common names of structure

formulastring

Molecular formula

inchistring

Structure Inchi

smilesstring

Structure Smiles

search_typestring

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_thresholdnumber float

Minimum similar score for similarity search, valid for SIM search type only, 0.5 by default.

include_stereoboolean

If include stereo isomers, valid for EXT, SUB search types only, true by default.

include_tautomerboolean

If include tautomers, valid for EXT, SUB search types only, true by default.

include_chargeboolean

If include charge difference, valid for EXT, SUB search types only, true by default.

include_isotopeboolean

If include isotope difference, valid for EXT, SUB search types only, true by default.

include_radicalboolean

If include radical difference, valid for EXT, SUB search types only, true by default.

pageinteger required

Page number. Current page number, start from 1.

rowsinteger required

Page Size. Current page result size, not greater than 100.

Example request

{
  "name": "Aspirin",
  "formula": "C9H8O4",
  "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",
  "search_type": "EXT",
  "sim_threshold": 0.5,
  "include_stereo": true,
  "include_tautomer": true,
  "include_charge": true,
  "include_isotope": true,
  "include_radical": true,
  "page": 1,
  "rows": 10
}

Response

Successful b001 chemical structure search response.

statusboolean required

Status

error_msgstring

Error Message

error_codeinteger required

Error Code

Example response

{
  "data": {
    "total": 100,
    "results": [
      {
        "inchi_key": "BSYNRYMUTXBXSQ-UHFFFAOYSA-N",
        "similarity": 0.98,
        "paper_count": 20,
        "patent_count": 20
      }
    ]
  },
  "error_msg": "The request parameter format is incorrect！"
}

Changes

No recorded changes to this operation across all 1 revision of this API.