Legacy CHEESE API
Nearest Cluster
Retrieve the nearest cluster to a single molecule
This endpoint allows users to get the nearest cluster to a molecule according to a search type.
Parameters:
- search_input (str): The molecule embedding used as an input to the search (default is the morgan embedding of Aspirin ).
- db_name (DatabaseEnum): The database to use for the search.
- search_type (SearchTypes): The type of search to perform (default is "morgan").
- save_embs (bool): Whether to save embeddings for the nearest cluster (default is False)
- dest (str): Destination path to save the embeddings of the nearest cluster (default is /tmp/nearest_embeddings).
Returns:
- A dictionary containing the molecules of the nearest cluster, possibly with a message pointing to the path where to find embeddings
Authorization
APIKeyHeader X-API-Key<token>
In: header
Query Parameters
search_input?Search Input
Default
"CC(=O)Oc1ccccc1C(=O)O"db_name?DatabaseEnumAll
Selected Database
Default
"CHEMINFINITA-SYNTHON"Value in
- "CHEMINFINITA-SYNTHON"
- "CHEMRIYA"
- "CHEMSPACE-5B-BEYOND-RO5"
- "CHEMSPACE-5B-FREEDOM"
- "CHEMSPACE-5B-RO5"
- "CHEMSPACE-FREEDOM-SYNTHON"
- "CHEMSPACE-SCREENING"
- "EMOLECULES-EXPLORE-SYNTHON"
- "EMOLECULES-SYNPLE-SYNTHON"
- "ENAMINE-AA"
- "ENAMINE-REAL"
- "ENAMINE-REAL-V5A-SYNTHON"
- "EXPLORE-DIVERSE"
- "EXPLORE-ENUMERATED"
- "MCULE-FULL"
- "MCULE-IN-STOCK"
- "MOLECULE-ONE"
- "MOLECULEONE-D2B-SYNTHON"
- "MOLPORT"
- "SYNPLE-4B"
- "XTALPI"
- "XTALPI-SYNTHON"
- "ZINC15"
search_type?SearchTypes
The search type
Default
"espsim_shape"Value in
- "morgan"
- "espsim_electrostatic"
- "espsim_shape"
- "synthongpt"
save_embs?Save Embs
Whether to save embeddings for the retrieved cluster
Default
falsedest?Dest
Destination path
Default
"/tmp/nearest_embeddings"Response Body
application/json
application/json
curl -X GET "https://example.com/nearest_cluster"null