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v1

latestOpenAPI 3.0.22026-07-17171545.4 KB

Enumerate Designs

Apply specific transforms from query results to the query input structures, to enumerate new designs based on transforms of interest.

Currently depends on data passed from the table of transform results displayed in the frontend.

In brief, the necessary transform data for this endpoint can be obtained from the /aggregate_transforms endpoint.

post/enumerate

Request body

query_idinteger required
row_dataobject[] required
link_addressstring

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:/enumerate:post:responses:200:content:application/json:schema","oasType":"schema","type":"unknown"}