molcraft 0.1.0a7__py3-none-any.whl → 0.1.0a9__py3-none-any.whl

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Files changed (13) hide show
  1. molcraft/__init__.py +1 -1
  2. molcraft/callbacks.py +33 -26
  3. molcraft/chem.py +15 -16
  4. molcraft/features.py +3 -9
  5. molcraft/featurizers.py +28 -38
  6. molcraft/layers.py +439 -858
  7. molcraft/ops.py +12 -1
  8. {molcraft-0.1.0a7.dist-info → molcraft-0.1.0a9.dist-info}/METADATA +2 -2
  9. molcraft-0.1.0a9.dist-info/RECORD +19 -0
  10. molcraft-0.1.0a7.dist-info/RECORD +0 -19
  11. {molcraft-0.1.0a7.dist-info → molcraft-0.1.0a9.dist-info}/WHEEL +0 -0
  12. {molcraft-0.1.0a7.dist-info → molcraft-0.1.0a9.dist-info}/licenses/LICENSE +0 -0
  13. {molcraft-0.1.0a7.dist-info → molcraft-0.1.0a9.dist-info}/top_level.txt +0 -0
molcraft/ops.py CHANGED
@@ -147,4 +147,15 @@ def euclidean_distance(
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  axis=axis,
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  keepdims=True
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  )
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- )
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+ )
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+
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+ def displacement(
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+ x1: tf.Tensor,
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+ x2: tf.Tensor,
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+ normalize: bool = False,
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+ axis=-1,
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+ ) -> tf.Tensor:
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+ displacement = keras.ops.subtract(x1, x2)
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+ if not normalize:
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+ return displacement
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+ return displacement / euclidean_distance(x1, x2, axis=axis)
{molcraft-0.1.0a7.dist-info → molcraft-0.1.0a9.dist-info}/METADATA RENAMED
@@ -1,6 +1,6 @@
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  Metadata-Version: 2.4
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  Name: molcraft
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- Version: 0.1.0a7
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+ Version: 0.1.0a9
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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
@@ -78,7 +78,7 @@ featurizer = featurizers.MolGraphFeaturizer(
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  features.IsRotatable(),
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  ],
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  super_atom=True,
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- self_loops=False,
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+ self_loops=True,
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  )
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  graph = featurizer([('N[C@@H](C)C(=O)O', 2.0), ('N[C@@H](CS)C(=O)O', 1.0)])
molcraft-0.1.0a9.dist-info/RECORD ADDED
@@ -0,0 +1,19 @@
1
+ molcraft/__init__.py,sha256=8f1z8Lhuhh8TxB-QGHI5w4a3M_ZZNH8EWGD4Y6pB578,463
2
+ molcraft/callbacks.py,sha256=x5HnkZhqcFRrW6xdApt_jZ4X08A-0fxcnFKfdmRKa0c,3571
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+ molcraft/chem.py,sha256=zHH7iX0ZJ7QmP-YqR_IXCpylTwCXHXptWf1DsblnZR4,21496
4
+ molcraft/conformers.py,sha256=K6ZtiSUNDN_fwqGP9JrPcwALLFFvlMlF_XejEJH3Sr4,4205
5
+ molcraft/datasets.py,sha256=rFgXTC1ZheLhfgQgcCspP_wEE54a33PIneH7OplbS-8,4047
6
+ molcraft/descriptors.py,sha256=gKqlJ3BqJLTeR2ft8isftSEaJDC8cv64eTq5IYhy4XM,3032
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+ molcraft/features.py,sha256=aBYxDfQqQsVuyjKaPUlwEgvCjbNZ-FJhuKo2Cg5ajrA,13554
8
+ molcraft/featurizers.py,sha256=ybJ1djH747cgsftztWHxAX2iTq6k03MYr17btQ2Gtcs,27063
9
+ molcraft/layers.py,sha256=r6hEAyJxO_Yrw5hD1r2v8yb_UxLRK9S4FMjDCUQedH8,59655
10
+ molcraft/losses.py,sha256=JEKZEX2f8vDgky_fUocsF8vZjy9VMzRjZUBa20Uf9Qw,1065
11
+ molcraft/models.py,sha256=FLXpO3OUmRxLmxG3MjBK4ZwcVFlea1gqEgs1ibKly2w,23263
12
+ molcraft/ops.py,sha256=dLIUq-KG8nOzEcphJqNbF_f82VZRDNrB1UKrcPt5JNM,4752
13
+ molcraft/records.py,sha256=0sjOdcr266ZER4F-aTBQ3AVPNAwflKWNiNJVsSc1-PQ,5370
14
+ molcraft/tensors.py,sha256=EOUKx496KUZsjA1zA2ABc7tU_TW3Jv7AXDsug_QsLbA,22407
15
+ molcraft-0.1.0a9.dist-info/licenses/LICENSE,sha256=sbVeqlrtZ0V63uYhZGL5dCxUm8rBAOqe2avyA1zIQNk,1074
16
+ molcraft-0.1.0a9.dist-info/METADATA,sha256=HiwS2wmntCA7m_YpgSWKiJTP0BFpl4GWWz4a77w1XBw,4062
17
+ molcraft-0.1.0a9.dist-info/WHEEL,sha256=Nw36Djuh_5VDukK0H78QzOX-_FQEo6V37m3nkm96gtU,91
18
+ molcraft-0.1.0a9.dist-info/top_level.txt,sha256=dENV6MfOceshM6MQCgJlcN1ojZkiCL9B4F7XyUge3QM,9
19
+ molcraft-0.1.0a9.dist-info/RECORD,,
molcraft-0.1.0a7.dist-info/RECORD DELETED
@@ -1,19 +0,0 @@
1
- molcraft/__init__.py,sha256=mz_CINPSZxirbRGuhKlGwTh7dXEF4IXDxLrzogvLAyU,463
2
- molcraft/callbacks.py,sha256=h6Kao830TiPfRGomi7tR__cqRcEtkOwnXJsRpDlqPts,3276
3
- molcraft/chem.py,sha256=H_7ZiWZcZjYIY6xXkxeDllHAyPaTTArFoHCb781LtEw,21447
4
- molcraft/conformers.py,sha256=K6ZtiSUNDN_fwqGP9JrPcwALLFFvlMlF_XejEJH3Sr4,4205
5
- molcraft/datasets.py,sha256=rFgXTC1ZheLhfgQgcCspP_wEE54a33PIneH7OplbS-8,4047
6
- molcraft/descriptors.py,sha256=gKqlJ3BqJLTeR2ft8isftSEaJDC8cv64eTq5IYhy4XM,3032
7
- molcraft/features.py,sha256=69oV_GHNdBKPA4sp6Tpo6brvNmaauk_IVIzNjX7VDmg,13648
8
- molcraft/featurizers.py,sha256=aJJibnHCxvSu3bNbE2xQk34QvFb47Mnm__0MxlRLA0w,27323
9
- molcraft/layers.py,sha256=zdDckHz4iE4mqyWVHmzfzH-b8WluGzT98CZuLqFY8Bo,74408
10
- molcraft/losses.py,sha256=JEKZEX2f8vDgky_fUocsF8vZjy9VMzRjZUBa20Uf9Qw,1065
11
- molcraft/models.py,sha256=FLXpO3OUmRxLmxG3MjBK4ZwcVFlea1gqEgs1ibKly2w,23263
12
- molcraft/ops.py,sha256=D19aTEdVmgB4utSOAqm-4fLnKwiW7hqTl-6dxjEnsSM,4477
13
- molcraft/records.py,sha256=0sjOdcr266ZER4F-aTBQ3AVPNAwflKWNiNJVsSc1-PQ,5370
14
- molcraft/tensors.py,sha256=EOUKx496KUZsjA1zA2ABc7tU_TW3Jv7AXDsug_QsLbA,22407
15
- molcraft-0.1.0a7.dist-info/licenses/LICENSE,sha256=sbVeqlrtZ0V63uYhZGL5dCxUm8rBAOqe2avyA1zIQNk,1074
16
- molcraft-0.1.0a7.dist-info/METADATA,sha256=PGq6jEM8RMaCqixZQiIMWqxbjsHY--oWlA2Rj2oZeP4,4063
17
- molcraft-0.1.0a7.dist-info/WHEEL,sha256=Nw36Djuh_5VDukK0H78QzOX-_FQEo6V37m3nkm96gtU,91
18
- molcraft-0.1.0a7.dist-info/top_level.txt,sha256=dENV6MfOceshM6MQCgJlcN1ojZkiCL9B4F7XyUge3QM,9
19
- molcraft-0.1.0a7.dist-info/RECORD,,