tooluniverse.tools.PubChem_search_compounds_by_substructure module

PubChem_search_compounds_by_substructure

Search for CIDs in PubChem that contain the given substructure (SMILES). Returns up to max_result…

tooluniverse.tools.PubChem_search_compounds_by_substructure.PubChem_search_compounds_by_substructure(smiles, max_results=10, *, stream_callback=None, use_cache=False, validate=True)[source]

Search for CIDs in PubChem that contain the given substructure (SMILES). Returns up to max_result…

Parameters:

  • smiles (str) – SMILES of substructure (e.g., “c1ccccc1” corresponds to benzene ring).

  • max_results (int) – Maximum number of CIDs to return (default: 10, max: 10000).

  • stream_callback (Callable, optional) – Callback for streaming output

  • use_cache (bool, default False) – Enable caching

  • validate (bool, default True) – Validate parameters

Return type:

dict[str, Any]