molcraft 0.1.0a19__py3-none-any.whl → 0.1.0a20__py3-none-any.whl

This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.

Potentially problematic release.

This version of molcraft might be problematic. Click here for more details.

Files changed (7) hide show
  1. molcraft/__init__.py +1 -1
  2. molcraft/featurizers.py +2 -1
  3. {molcraft-0.1.0a19.dist-info → molcraft-0.1.0a20.dist-info}/METADATA +1 -1
  4. {molcraft-0.1.0a19.dist-info → molcraft-0.1.0a20.dist-info}/RECORD +7 -7
  5. {molcraft-0.1.0a19.dist-info → molcraft-0.1.0a20.dist-info}/WHEEL +0 -0
  6. {molcraft-0.1.0a19.dist-info → molcraft-0.1.0a20.dist-info}/licenses/LICENSE +0 -0
  7. {molcraft-0.1.0a19.dist-info → molcraft-0.1.0a20.dist-info}/top_level.txt +0 -0
molcraft/__init__.py CHANGED
@@ -1,4 +1,4 @@
1
- __version__ = '0.1.0a19'
1
+ __version__ = '0.1.0a20'
2
2
 
3
3
  import os
4
4
  os.environ["TF_CPP_MIN_LOG_LEVEL"] = "3"
molcraft/featurizers.py CHANGED
@@ -323,7 +323,9 @@ class MolGraphFeaturizer3D(MolGraphFeaturizer):
323
323
  include_hydrogens: bool = False,
324
324
  radius: int | float | None = 6.0,
325
325
  random_seed: int | None = None,
326
+ **kwargs,
326
327
  ) -> None:
328
+ kwargs.pop('bond_features', None)
327
329
  super().__init__(
328
330
  atom_features=atom_features,
329
331
  bond_features=None,
@@ -413,7 +415,6 @@ class MolGraphFeaturizer3D(MolGraphFeaturizer):
413
415
 
414
416
  def get_config(self):
415
417
  config = super().get_config()
416
- config.pop('bond_features', None)
417
418
  config['radius'] = self._radius
418
419
  config['pair_features'] = keras.saving.serialize_keras_object(
419
420
  self._pair_features
{molcraft-0.1.0a19.dist-info → molcraft-0.1.0a20.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: molcraft
3
- Version: 0.1.0a19
3
+ Version: 0.1.0a20
4
4
  Summary: Graph Neural Networks for Molecular Machine Learning
5
5
  Author-email: Alexander Kensert <alexander.kensert@gmail.com>
6
6
  License: MIT License
{molcraft-0.1.0a19.dist-info → molcraft-0.1.0a20.dist-info}/RECORD RENAMED
@@ -1,10 +1,10 @@
1
- molcraft/__init__.py,sha256=yzEyHXK9I048nGIvHHVU19lnvg4isnx3D2eIIN3KAIU,477
1
+ molcraft/__init__.py,sha256=Wyi1uJsnW3jzksFRcgtcyHJXNHczxn5ClKBLUUC2-rA,477
2
2
  molcraft/callbacks.py,sha256=x5HnkZhqcFRrW6xdApt_jZ4X08A-0fxcnFKfdmRKa0c,3571
3
3
  molcraft/chem.py,sha256=e56qBDuqh8rq_4-UMyp6LCQNxxSx8hZ7gzuz-87DHgw,21652
4
4
  molcraft/datasets.py,sha256=Nd2lw5USUZE52vvAiNr-q-n03Y3--NlZlK0NzqHgp-E,4145
5
5
  molcraft/descriptors.py,sha256=Cl3KnBPsTST7XLgRLktkX5LwY9MV0P_lUlrt8iPV5no,3508
6
6
  molcraft/features.py,sha256=s0WeV8eZcDEypPgC1m37f4s9QkvWIlVgn-L43Cdsa14,13525
7
- molcraft/featurizers.py,sha256=oyNxOmJwM-SUXXZ3fpGUsHE4THgKtCJez5qRv8bmk2I,17706
7
+ molcraft/featurizers.py,sha256=b9b8XUGqMku3EwwQcjeE2rsaMQ0T_XovupUXjX0Awug,17724
8
8
  molcraft/layers.py,sha256=H7XZru4XGJA6gbRO9V1BsGqh1mIrMdhzNCKS5o6oNok,64544
9
9
  molcraft/losses.py,sha256=qnS2yC5g-O3n_zVea9MR6TNiFraW2yqRgePOisoUP4A,1065
10
10
  molcraft/models.py,sha256=2Pc1htT9fCukGd8ZxrvE0rzEHsPBm0pluHw4FZXaUE4,21963
@@ -14,8 +14,8 @@ molcraft/tensors.py,sha256=vk-W8zZu-re1g18YevDEEoVQRxT4AdIiMdI-4EvtJI4,22477
14
14
  molcraft/applications/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
15
15
  molcraft/applications/chromatography.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
16
16
  molcraft/applications/proteomics.py,sha256=BL3EtW-q-0j79pLYO7npC67mA2ApRhH-XI4rOaP8_wc,8407
17
- molcraft-0.1.0a19.dist-info/licenses/LICENSE,sha256=sbVeqlrtZ0V63uYhZGL5dCxUm8rBAOqe2avyA1zIQNk,1074
18
- molcraft-0.1.0a19.dist-info/METADATA,sha256=lK6K1EwQkFkEQ-3a373K3tU4JJNsrNAG4Z0KDTGzxPY,3930
19
- molcraft-0.1.0a19.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
20
- molcraft-0.1.0a19.dist-info/top_level.txt,sha256=dENV6MfOceshM6MQCgJlcN1ojZkiCL9B4F7XyUge3QM,9
21
- molcraft-0.1.0a19.dist-info/RECORD,,
17
+ molcraft-0.1.0a20.dist-info/licenses/LICENSE,sha256=sbVeqlrtZ0V63uYhZGL5dCxUm8rBAOqe2avyA1zIQNk,1074
18
+ molcraft-0.1.0a20.dist-info/METADATA,sha256=YntROeUGzofMiRKkfjtpIWFXHzJ6Jo5FG1t1dNraUTE,3930
19
+ molcraft-0.1.0a20.dist-info/WHEEL,sha256=_zCd3N1l69ArxyTb8rzEoP9TpbYXkqRFSNOD5OuxnTs,91
20
+ molcraft-0.1.0a20.dist-info/top_level.txt,sha256=dENV6MfOceshM6MQCgJlcN1ojZkiCL9B4F7XyUge3QM,9
21
+ molcraft-0.1.0a20.dist-info/RECORD,,