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Global Cache per smiles per model #15

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Merged
merged 9 commits into from
Aug 11, 2025
Merged

Global Cache per smiles per model #15

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4095634
add class for custom cache
aditya0by0 Aug 1, 2025
ed28dfe
add decorator for custom cache
aditya0by0 Aug 1, 2025
ad14325
decorate each predict method with cache
aditya0by0 Aug 1, 2025
cdd7de9
tests for custom cache
aditya0by0 Aug 1, 2025
9b636db
refine test for realistic scenario with 2 models
aditya0by0 Aug 2, 2025
238be4e
cache: docstrings and typehints
aditya0by0 Aug 2, 2025
c8ba061
avoid sorting and re-iterating
aditya0by0 Aug 2, 2025
c304092
add predict_smiles_list for chemlog extra
sfluegel05 Aug 11, 2025
606ebda
cache to chemlog extra
aditya0by0 Aug 11, 2025
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2 changes: 1 addition & 1 deletion chebifier/prediction_models/chemlog_predictor.py
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Original file line number Diff line number Diff line change
Expand Up @@ -55,7 +55,7 @@ def __init__(self, model_name: str, **kwargs):
self.chebi_graph = kwargs.get("chebi_graph", None)
self.classifier = self.CHEMLOG_CLASSIFIER()

def predict_smiles_tuple(self, smiles_list: tuple[str]) -> list:
def predict_smiles_list(self, smiles_list: list[str]) -> list:
mol_list = [_smiles_to_mol(smiles) for smiles in smiles_list]
res = self.classifier.classify(mol_list)
if self.chebi_graph is not None:
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