Search One Molecule

Search by a single molecule based on various criteria.

This endpoint allows users to search by a single molecule while choosing from several search types and additinal search parameters. . Multiple databases can be specified for the search.

Limitations:

• this endpoint is limited to retrieve 100 molecules. For more use the /jobs endpoints.
• this endpoint allows you to use max two databases. For more use the /jobs endpoints.

Parameters:

• search_input (str): The input molecule to search for (default is "CC(=O)Oc1ccccc1C(=O)O").
• search_type (SearchTypes): The type of search to perform (default is "morgan").
• search_quality (SearchQuality): The quality of the search (default is "fast").
• db_names (List[DatabaseEnum]): The databases to use for the search.
• n_neighbors (int): The number of neighbors to consider (default is 30).
• descriptors (bool): Whether to include molecular descriptors in the results (default is True).
• properties (bool): Whether to include molecular properties in the results (default is True).
• filter_molecules (bool): Whether to filter molecules based on specific criteria (default is False).
• order_molecules (bool): Whether to order molecules based on specific criteria (default is False).
• filtering (FilteringEnum): Filters such as Lipinsky, QED, PAINS, Substructure, Superstructure... (default is No Solvents filter)
• ordering (OrderingEnum): Orderings such as Similarity, Morgan Tanimoto, Shapesim Dissimilarity, Espsim Dissimilarity... (defailt is Similarity)

Returns:

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

Query Parameters

[  "espsim_shape"]

[  "CHEMINFINITA-SYNTHON"]

[  "No solvents"]

[  "Similarity"]

Response Body