Add unit tests

Author: c-w-feldmann

test_extras/test_chemprop/test_neural_fingerprint.py

@@ -33,3 +33,8 @@ def test_json_serialization(self) -> None:
         chemprop_json = recursive_to_json(chemprop_fp_encoder)
         chemprop_encoder_copy = recursive_from_json(chemprop_json)
         compare_params(self, chemprop_fp_encoder, chemprop_encoder_copy)
+
+    def test_output_type(self) -> None:
+        """Test the output type."""
+        chemprop_fp_encoder = get_neural_fp_encoder()
+        self.assertEqual(chemprop_fp_encoder.output_type, "float")

tests/test_elements/test_mol2any/test_mol2morgan_fingerprint.py

@@ -63,6 +63,13 @@ def test_counted_bits(self) -> None:
         self.assertTrue(np.any(output_counted > output_binary))
 
     def test_output_types(self) -> None:
+        """Test if the output types are correct for counted and binary fingerprints."""
+        mol_fp = MolToMorganFP(counted=False)
+        self.assertEqual(mol_fp.output_type, "binary")
+        mol_fp = MolToMorganFP(counted=True)
+        self.assertEqual(mol_fp.output_type, "integer")
+
+    def test_return_value_types(self) -> None:
         """Test equality of different output_types."""
 
         smi2mol = SmilesToMol()