tooluniverse.tools.PubChem_search_compounds_by_similarity module

PubChem_search_compounds_by_similarity

Search by similarity (Tanimoto coefficient), returns CID list of compounds with similarity above …

tooluniverse.tools.PubChem_search_compounds_by_similarity.PubChem_search_compounds_by_similarity(smiles, threshold, *, stream_callback=None, use_cache=False, validate=True)[source]

Search by similarity (Tanimoto coefficient), returns CID list of compounds with similarity above …

Parameters:

  • smiles (str) – SMILES expression of target molecule.

  • threshold (float) – Similarity threshold (between 0 and 1), e.g., 0.9 means 90% similarity.

  • 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]