molcraft 0.1.0a19__tar.gz → 0.1.0a20__tar.gz

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  1. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/PKG-INFO +1 -1
  2. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft/__init__.py +1 -1
  3. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft/featurizers.py +2 -1
  4. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft.egg-info/PKG-INFO +1 -1
  5. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/tests/test_featurizers.py +14 -0
  6. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/LICENSE +0 -0
  7. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/README.md +0 -0
  8. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft/applications/__init__.py +0 -0
  9. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft/applications/chromatography.py +0 -0
  10. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft/applications/proteomics.py +0 -0
  11. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft/callbacks.py +0 -0
  12. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft/chem.py +0 -0
  13. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft/datasets.py +0 -0
  14. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft/descriptors.py +0 -0
  15. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft/features.py +0 -0
  16. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft/layers.py +0 -0
  17. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft/losses.py +0 -0
  18. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft/models.py +0 -0
  19. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft/ops.py +0 -0
  20. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft/records.py +0 -0
  21. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft/tensors.py +0 -0
  22. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft.egg-info/SOURCES.txt +0 -0
  23. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft.egg-info/dependency_links.txt +0 -0
  24. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft.egg-info/requires.txt +0 -0
  25. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft.egg-info/top_level.txt +0 -0
  26. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/pyproject.toml +0 -0
  27. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/setup.cfg +0 -0
  28. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/tests/test_chem.py +0 -0
  29. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/tests/test_layers.py +0 -0
  30. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/tests/test_losses.py +0 -0
  31. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/tests/test_models.py +0 -0
  32. {molcraft-0.1.0a19 → molcraft-0.1.0a20}/tests/test_tensors.py +0 -0
{molcraft-0.1.0a19 → molcraft-0.1.0a20}/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: molcraft
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- Version: 0.1.0a19
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+ Version: 0.1.0a20
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  Summary: Graph Neural Networks for Molecular Machine Learning
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  Author-email: Alexander Kensert <alexander.kensert@gmail.com>
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  License: MIT License
{molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft/__init__.py RENAMED
@@ -1,4 +1,4 @@
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- __version__ = '0.1.0a19'
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+ __version__ = '0.1.0a20'
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  import os
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  os.environ["TF_CPP_MIN_LOG_LEVEL"] = "3"
{molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft/featurizers.py RENAMED
@@ -323,7 +323,9 @@ class MolGraphFeaturizer3D(MolGraphFeaturizer):
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  include_hydrogens: bool = False,
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  radius: int | float | None = 6.0,
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  random_seed: int | None = None,
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+ **kwargs,
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  ) -> None:
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+ kwargs.pop('bond_features', None)
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  super().__init__(
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  atom_features=atom_features,
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  bond_features=None,
@@ -413,7 +415,6 @@ class MolGraphFeaturizer3D(MolGraphFeaturizer):
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  def get_config(self):
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  config = super().get_config()
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- config.pop('bond_features', None)
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  config['radius'] = self._radius
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  config['pair_features'] = keras.saving.serialize_keras_object(
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  self._pair_features
{molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft.egg-info/PKG-INFO RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: molcraft
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- Version: 0.1.0a19
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+ Version: 0.1.0a20
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  Summary: Graph Neural Networks for Molecular Machine Learning
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  Author-email: Alexander Kensert <alexander.kensert@gmail.com>
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  License: MIT License
{molcraft-0.1.0a19 → molcraft-0.1.0a20}/tests/test_featurizers.py RENAMED
@@ -1,4 +1,6 @@
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  import unittest
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+ import tempfile
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+ import shutil
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  from molcraft import features
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  from molcraft import featurizers
@@ -42,6 +44,12 @@ class TestFeaturizer(unittest.TestCase):
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  include_hydrogens=False,
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  )
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+ tmp_dir = tempfile.mkdtemp()
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+ tmp_file = tmp_dir + '/featurizer.json'
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+ featurizers.save_featurizer(featurizer, tmp_file)
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+ _ = featurizers.load_featurizer(tmp_file)
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+ shutil.rmtree(tmp_dir)
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+
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  node_dim = 9
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  edge_dim = 4
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@@ -127,6 +135,12 @@ class TestFeaturizer(unittest.TestCase):
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  radius=5.0,
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  )
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+ tmp_dir = tempfile.mkdtemp()
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+ tmp_file = tmp_dir + '/featurizer.json'
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+ featurizers.save_featurizer(featurizer, tmp_file)
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+ _ = featurizers.load_featurizer(tmp_file)
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+ shutil.rmtree(tmp_dir)
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+
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  node_dim = 10
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  edge_dim = 22
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{molcraft-0.1.0a19 → molcraft-0.1.0a20}/LICENSE RENAMED
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{molcraft-0.1.0a19 → molcraft-0.1.0a20}/README.md RENAMED
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{molcraft-0.1.0a19 → molcraft-0.1.0a20}/molcraft/ops.py RENAMED
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{molcraft-0.1.0a19 → molcraft-0.1.0a20}/pyproject.toml RENAMED
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{molcraft-0.1.0a19 → molcraft-0.1.0a20}/setup.cfg RENAMED
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