Legacy CHEESE API
Similarity Matrix
Calculate the similarity matrix between a list of molecules
This endpoint allows users to calculate the similarity between list of molecules based on their SMILES strings.
Parameters:
- smiles (List[str]): List of smiles.
- similarity_metric (EmbNames): The model and similarity metric to use for the calculation.
- distance_type (DistanceType): The type of vector distance to use for the similarity calculation.
- save_matrix (bool): Whether to save the similarity matrix (default is False)
- dest (str): Destination path to save the embeddings of the similarity matrix (default is /tmp/sim_matrix.npy , resulting files will have similarity metrics as suffixes !).
Returns:
- A JSON response containing the similarity scores between the list of molecules.
Authorization
APIKeyHeader X-API-Key<token>
In: header
Query Parameters
smiles?array<string>
Default
[ "CC(=O)Oc1ccccc1C(=O)O", "CC(=O)Oc1ccncc1C(=O)O", "CC(=O)Oc1cnccc1C(=O)O"]similarity_metric?EmbNames
CHEESE Model & Similarity Metric
Default
"all"Value in
- "all"
- "morgan"
- "espsim_electrostatic"
- "espsim_shape"
- "synthongpt"
distance_type?DistanceType
Select Vector Distance
Default
"euclidean"Value in
- "euclidean"
- "cosine"
save_matrix?Save Matrix
Whether to save the resulting similarity matrix
Default
falsedest?Dest
Destination path
Default
"/tmp/sim_matrix.npy"Response Body
application/json
application/json
curl -X GET "https://example.com/similarity_matrix"null