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v1

latestOpenAPI 3.0.22026-07-17171545.4 KB

Get All Raw Data

Retrieve all results for a specific query, after query has finished as indicated by /check_query.

Parameters:

  • query_id: Number returned by /start_query endpoint to run the query of interest
  • query: The same data that was passed to /start_query to generate above query_id

Returns JSON with items:

  • column_headers: Array of strings (headers) associated with data in rows, can be used as columns for a table: smiles, compound_ids, property data, etc.
  • rows: Array of arrays (i.e., rows), whose elements match the above column_headers, where each row represents a unique MMP.
post/get_all_raw_data

Request body

query_idinteger required

Example request

{
  "query": {
    "snapquery_id": "",
    "query_id": -1,
    "query_type": "exact",
    "transform_order": "first_order",
    "sketched_content": {
      "mol1_molfile": "\n  Ketcher  8112214332D 1   1.00000     0.00000     0\n\n  7  7  0  0  0  0            999 V2000\n    6.1042   -4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9702   -4.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.9702   -5.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1042   -6.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2382   -5.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.2382   -4.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.1042   -3.2292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0     0  0\n  2  3  2  0     0  0\n  3  4  1  0     0  0\n  4  5  2  0     0  0\n  5  6  1  0     0  0\n  6  1  2  0     0  0\n  1  7  1  0     0  0\nM  END\n",
      "mol1_variable_atoms": "6",
      "mol1_variable_bonds": "",
      "mol1_environment_atoms": "0",
      "mol1_environment_bonds": "",
      "mol2_molfile": "\n  Ketcher  8112214352D 1   1.00000     0.00000     0\n\n  7  7  0  0  0  0            999 V2000\n    6.4583   -4.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3243   -4.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    7.3243   -5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4583   -6.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5923   -5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    5.5923   -4.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n    6.4583   -3.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\n  1  2  1  0     0  0\n  2  3  2  0     0  0\n  3  4  1  0     0  0\n  4  5  2  0     0  0\n  5  6  1  0     0  0\n  6  1  2  0     0  0\n  1  7  1  0     0  0\nM  END\n",
      "mol2_variable_atoms": "6",
      "mol2_variable_bonds": "",
      "mol2_environment_atoms": "0",
      "mol2_environment_bonds": ""
    },
    "REQUIRED_properties": "",
    "OPTIONAL_properties": "hERG_pIC50",
    "snapfilter_id": "",
    "snapfilter_string": ""
  }
}

Response

Successful Response

{"stackTrail":"paths:/get_all_raw_data:post:responses:200:content:application/json:schema","oasType":"schema","type":"unknown"}