nerdd-module 0.3.6__tar.gz → 0.3.7__tar.gz

{nerdd_module-0.3.6 → nerdd_module-0.3.7}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: nerdd-module
-Version: 0.3.6
+Version: 0.3.7
 Summary: Base package to create NERDD modules
 Author-email: Steffen Hirte <steffen.hirte@univie.ac.at>
 Maintainer-email: Steffen Hirte <steffen.hirte@univie.ac.at>

{nerdd_module-0.3.6 → nerdd_module-0.3.7}/nerdd_module/model/model.py

@@ -49,10 +49,6 @@ class Model(ABC):
     def _get_postprocessing_steps(self, output_format: Optional[str], **kwargs: Any) -> List[Step]:
         pass
 
-    @abstractmethod
-    def _get_output_step(self, output_format: Optional[str], **kwargs: Any) -> OutputStep:
-        pass
-
     def predict(
         self,
         input: Any,
@@ -63,14 +59,15 @@ class Model(ABC):
         input_steps = self._get_input_steps(input, input_format, **kwargs)
         preprocessing_steps = self._get_preprocessing_steps(input, input_format, **kwargs)
         postprocessing_steps = self._get_postprocessing_steps(output_format, **kwargs)
-        output_step = self._get_output_step(output_format, **kwargs)
+        output_step = postprocessing_steps[-1]
+
+        assert isinstance(output_step, OutputStep), "The last step must be an OutputStep."
 
         steps = [
             *input_steps,
             *preprocessing_steps,
             PredictionStep(self, batch_size=self.batch_size, **kwargs),
             *postprocessing_steps,
-            output_step,
         ]
 
         # build the pipeline from the list of steps

{nerdd_module-0.3.6 → nerdd_module-0.3.7}/nerdd_module/model/simple_model.py

@@ -14,7 +14,7 @@ from ..config import (
 from ..input import DepthFirstExplorer
 from ..preprocessing import PreprocessingStep
 from ..problem import Problem
-from ..steps import OutputStep, Step
+from ..steps import Step
 from ..util import get_file_path_to_instance
 from .assign_mol_id_step import AssignMolIdStep
 from .assign_name_step import AssignNameStep
@@ -66,12 +66,9 @@ class SimpleModel(Model):
             ConvertRepresentationsStep(
                 self.get_config().get("result_properties", []), output_format, **kwargs
             ),
+            WriteOutputStep(output_format, **kwargs),
         ]
 
-    def _get_output_step(self, output_format: Optional[str], **kwargs: Any) -> OutputStep:
-        output_format = output_format or "pandas"
-        return WriteOutputStep(output_format, **kwargs)
-
     def _preprocess(self, mol: Mol) -> Tuple[Optional[Mol], List[Problem]]:
         return mol, []
 
@@ -129,9 +126,7 @@ class SimpleModel(Model):
             {"name": "source"},
             {"name": "name", "type": "string"},
             {"name": "input_mol", "type": "mol"},
-            {"name": "input_smiles", "type": "string"},
             {"name": "preprocessed_mol", "type": "mol"},
-            {"name": "preprocessed_smiles", "type": "string"},
         ]
 
         default_properties_end = [

{nerdd_module-0.3.6 → nerdd_module-0.3.7}/nerdd_module.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: nerdd-module
-Version: 0.3.6
+Version: 0.3.7
 Summary: Base package to create NERDD modules
 Author-email: Steffen Hirte <steffen.hirte@univie.ac.at>
 Maintainer-email: Steffen Hirte <steffen.hirte@univie.ac.at>

{nerdd_module-0.3.6 → nerdd_module-0.3.7}/pyproject.toml

@@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"
 
 [project]
 name = "nerdd-module"
-version = "0.3.6"
+version = "0.3.7"
 description = "Base package to create NERDD modules"
 readme = "README.md"
 license = { file = "LICENSE" }