diff --git a/bb4g/__init__.py b/bb4g/__init__.py index 4c93cd8f..f85952b4 100644 --- a/bb4g/__init__.py +++ b/bb4g/__init__.py @@ -29,6 +29,8 @@ class SamplingAlgorithm(enum.Enum): class BB4GConfig(EnviPyModel): sampling_algorithm: SamplingAlgorithm = SamplingAlgorithm.EXACT cutoff: int = -5 + model: str = "rat" + mode: str | None = None class UI: title = "BB4G Configuration" @@ -44,6 +46,18 @@ class BB4GConfig(EnviPyModel): order=2, placeholder="If unset defaults to -5" ) + model = UIConfig( + widget=WidgetType.TEXT, + label="BB4G Model", + order=3, + placeholder="If unset defaults to rat" + ) + mode = UIConfig( + widget=WidgetType.TEXT, + label="BB4G Mode", + order=4, + placeholder="If unset defaults to None" + ) # Once stable these will be exposed by enviPy-plugins lib @@ -127,7 +141,7 @@ class BB4G(Classifier): def run(self, eP: EnviPyDTO, *args, **kwargs) -> RunResult: # Ensure Service is running - self.start() + # self.start() smiles = [c.smiles for c in eP.get_compounds()] preds = self._post(smiles) @@ -167,6 +181,8 @@ class BB4G(Classifier): "smiles": smi, "sampling_alg": self.config.sampling_algorithm.value, "cutoff": self.config.cutoff, + "model": self.config.model, + "mode": self.config.mode, } retries = 0