Search Batch

Run a similarity search for multiple query molecules in a single request and use centroid or batch mode to identify the set similar molecules.

Batch search modes are:

• 'centroid' mode: computes mean embedding (centroid) for the input set of molecules and returns neighbors closest to the centroid
• 'batch' mode: retrieves similar molecules based on the list of molecules in the query by retrieving N similar molecules for each molecule in the query list

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 retrieve.
• search_input (List[str]): The input molecules to search by.
• db_names (str): The databases to use in the search.
• search_mode (str): The mode of the batch search (default is "centroid", another is "batch").

Returns:

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

Query Parameters

[  "CC(=O)Oc1ccccc1C(=O)O",  "CC(=O)Oc1ccccc1C(N)=O",  "CC(=O)Nc1ccccc1C(=O)O"]

[  "CHEMINFINITA-SYNTHON"]

Response Body