Legacy CHEESE API
Visualize File
Get 2D visualization coordinates for a file of molecules.
This endpoint allows users to get 2D coordinates for a file of molecules.
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 CHEESE coordinates to calculate. (default : 'morgan')
- visualisation_method (List[str]): The method (PCA or UMAP) of dimensionality reduction.
- dest_folder (str): Destination path to save the coordinates (default is /tmp/visualization_coordinates).
Returns:
- A JSON response containing the 2D coordinates for the input molecules.
Authorization
APIKeyHeader X-API-Key<token>
In: header
Query Parameters
input_file?Input File
Default
""smiles_col?Smiles Col
Default
"SMILES"search_type?EmbNamesNoAll
Type of embeddings to calculate
Default
"morgan"Value in
- "morgan"
- "espsim_electrostatic"
- "espsim_shape"
- "synthongpt"
visualisation_method?VisualisationMethods
Type of visualisation
Default
"umap"Value in
- "umap"
- "pca"
dest_folder?Dest Folder
Destination path
Default
"/tmp/visualization_coordinates"Response Body
application/json
application/json
curl -X GET "https://example.com/visualise_file"null