Legacy CHEESE API
Search File
Search a of molecules based on various criteria.
This endpoint allows users to search for multiple molecules using different search types and qualities. Multiple databases can be specified for the search.
Parameters:
- input_file (str) : Path to the input file
- smiles_col (str) : The column name of SMILES strings in case of a csv file (default 'SMILES')
- 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.
- db_names (List[str]): The databases to use for the search.
- output_file (str) : Path to the destination file
Returns:
- A dictionary containing the search results.
Authorization
APIKeyHeader X-API-Key<token>
In: header
Query Parameters
input_file?Input File
Default
""smiles_col?Smiles Col
Default
"SMILES"search_type?SearchTypes
The type of search to perform
Default
"espsim_shape"Value in
- "morgan"
- "espsim_electrostatic"
- "espsim_shape"
- "synthongpt"
n_neighbors?N Neighbors
Default
30search_quality?SearchQuality
Speed/Accuracy Tradeoff
Default
"fast"Value in
- "fast"
- "accurate"
- "very_accurate"
- "100"
- "1000"
- "10000"
db_names?Db Names
Selected Databases
Default
"ZINC15,ENAMINE-REAL"output_file?Output File
Destination file
Default
"/tmp/search_results.csv"Response Body
application/json
application/json
curl -X GET "https://example.com/search_file"null