Route comparison and scoring updates #22
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CKannas
reviewed
Oct 10, 2024
| @@ -349,7 +431,7 @@ def smiles2inchikey(smiles: str, ignore_stereo: bool = False) -> str: | |||
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| def _assign_atom_mapped_smiles( | |||
| tree_dict: Dict[str, Any], reaction_smiles: str = "" | |||
| tree_dict: Dict[str, Any], reactants_smiles: List[str] = None | |||
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Maybe the default value for 'reactants_smiles' should be an empty list.
Suggested change
| tree_dict: Dict[str, Any], reactants_smiles: List[str] = None | |
| tree_dict: Dict[str, Any], reactants_smiles: List[str] = [], |
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You should never have empty lists as default arguments
Co-authored-by: Christos Kannas <[email protected]>
Lakshidaa
reviewed
Oct 11, 2024
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| def route_distances_calculator(model: str, **kwargs: Any) -> RouteDistancesCalculator: | ||
| """ | ||
| Return a callable that given a list routes as dictionaries |
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There is no mention in the docstring that must be either "ted" or "lstm"
Lakshidaa
approved these changes
Oct 11, 2024
CKannas
approved these changes
Oct 11, 2024
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This includes changes from the internal repo that can be made public. I making this now because of the route comparison publication