Search One Molecule Simple

Search by a single molecule based on various criteria.

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

Limitations:

• this endpoint is limited to retrieve 100 molecules. For more use the /jobs endpoints.
• this endpoint allows you to use max two databases. For more use the /jobs endpoints.

Parameters:

• search_input (str): The input molecule to search for (default is "CC(=O)Oc1ccccc1C(=O)O").
• search_type (SearchTypes): The type of search to perform (default is "morgan").
• search_quality (SearchQuality): The quality of the search (default is "fast").
• db_names (List[DatabaseEnum]): The databases to use for the search.
• n_neighbors (int): The number of neighbors to consider (default is 30).

Returns:

• A dictionary with list of retrieved molecules, list of molecule ids, and list of origin DBs for each molecule.

Query Parameters

[  "espsim_shape"]

[  "CHEMINFINITA-SYNTHON"]

Response Body