molcraft 0.1.0a2__tar.gz → 0.1.0a3__tar.gz

{molcraft-0.1.0a2 → molcraft-0.1.0a3}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: molcraft
-Version: 0.1.0a2
+Version: 0.1.0a3
 Summary: Graph Neural Networks for Molecular Machine Learning
 Author-email: Alexander Kensert <alexander.kensert@gmail.com>
 License: MIT License

{molcraft-0.1.0a2 → molcraft-0.1.0a3}/molcraft/__init__.py

@@ -1,4 +1,4 @@
-__version__ = '0.1.0a2'
+__version__ = '0.1.0a3'
 
 import os
 os.environ["TF_CPP_MIN_LOG_LEVEL"] = "3"
@@ -14,3 +14,4 @@ from molcraft import ops
 from molcraft import records 
 from molcraft import tensors
 from molcraft import callbacks
+from molcraft import datasets

{molcraft-0.1.0a2 → molcraft-0.1.0a3}/molcraft/features.py

@@ -155,9 +155,11 @@ class Distance(EdgeFeature):
         encode_oov: bool = True, 
         **kwargs,
     ) -> None:
-        if max_distance is None:
-            max_distance = 20
-        vocab = list(range(max_distance + 1))
+        vocab = kwargs.pop('vocab', None)
+        if not vocab:
+            if max_distance is None:
+                max_distance = 20
+            vocab = list(range(max_distance + 1))
         super().__init__(
             vocab=vocab, 
             allow_oov=allow_oov, 

{molcraft-0.1.0a2 → molcraft-0.1.0a3}/molcraft/featurizers.py

@@ -402,6 +402,7 @@ class MolGraphFeaturizer(Featurizer):
         return cls(**config)
     
 
+@keras.saving.register_keras_serializable(package='molcraft')
 class MolGraphFeaturizer3D(MolGraphFeaturizer):
 
     """Molecular 3d-graph featurizer.
@@ -627,7 +628,7 @@ class MolGraphFeaturizer3D(MolGraphFeaturizer):
         config['conformer_generator'] = keras.saving.deserialize_keras_object(
             config['conformer_generator']
         )
-        return super().from_config(**config)
+        return super().from_config(config)
     
 
 def save_featurizer(