Legacy CHEESE API

Search Array

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GET
/molsearch_array

Search by an array of molecules based on multiple criteria.

This endpoint allows users to search by multiple molecules while choosing from several search types and additinal search parameters.
Multiple databases can be specified for the search.

Parameters:

  • search_type (str): The type of search to perform.
  • n_neighbors (int): The number of neighbors to consider.
  • search_quality (str): The quality of the search.
  • search_input (List[str]): The input molecules to search for.
  • db_names (List[str]): The databases to use for the search.
  • descriptors (bool): Whether to include molecular descriptors in the results (default is False).
  • properties (bool): Whether to include molecular properties in the results (default is False).
  • filter_molecules (bool): Whether to filter molecules based on specific criteria (default is False).
  • filename (str): The name of the file to save the search results (default is "search_results").

Returns:

  • A dictionary with the search results and search metadata.

Authorization

APIKeyHeader
X-API-Key<token>

In: header

Query Parameters

search_type?SearchTypes

The type of search to perform

Default"espsim_shape"

Value in

  • "morgan"
  • "espsim_electrostatic"
  • "espsim_shape"
  • "synthongpt"
n_neighbors?N Neighbors
Default30
search_quality?SearchQuality

Speed/Accuracy Tradeoff

Default"fast"

Value in

  • "fast"
  • "accurate"
  • "very_accurate"
  • "100"
  • "1000"
  • "10000"
search_input?array<string>

Default

[  "CC(=O)Oc1ccccc1C(=O)O",  "CC(=O)Oc1ccccc1C(N)=O",  "CC(=O)Nc1ccccc1C(=O)O"]
db_names?array<>

Selected Databases

Default

[  "CHEMINFINITA-SYNTHON"]
descriptors?Descriptors
Defaultfalse
properties?Properties
Defaultfalse
filter_molecules?Filter Molecules
Defaultfalse
filename?Filename
Default"search_results"
format?ResponseFormat

Override the Accept header. 'json' or 'csv'.

Value in

  • "json"
  • "csv"

Response Body

application/json

application/json

curl -X GET "https://example.com/molsearch_array"
null