"""
PubChem_search_compounds_by_similarity
Search by similarity (Tanimoto coefficient), returns CID list of compounds with similarity above ...
"""
from typing import Any, Optional, Callable
from ._shared_client import get_shared_client
[docs]
def PubChem_search_compounds_by_similarity(
smiles: str,
threshold: float,
max_results: Optional[int] = 10,
*,
stream_callback: Optional[Callable[[str], None]] = None,
use_cache: bool = False,
validate: bool = True,
) -> dict[str, Any]:
"""
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.
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
Returns
-------
dict[str, Any]
"""
# Handle mutable defaults to avoid B006 linting error
# Strip None values so optional parameters don't trigger schema validation errors
_args = {
k: v
for k, v in {
"smiles": smiles,
"threshold": threshold,
"max_results": max_results,
}.items()
if v is not None
}
return get_shared_client().run_one_function(
{
"name": "PubChem_search_compounds_by_similarity",
"arguments": _args,
},
stream_callback=stream_callback,
use_cache=use_cache,
validate=validate,
)
__all__ = ["PubChem_search_compounds_by_similarity"]
