molcraft 0.1.0a1__tar.gz

molcraft-0.1.0a1/LICENSE

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+MIT License
+
+Copyright (c) 2025 Alexander Kensert
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

molcraft-0.1.0a1/PKG-INFO

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+Metadata-Version: 2.4
+Name: molcraft
+Version: 0.1.0a1
+Summary: Graph Neural Networks for Molecular Machine Learning
+Author-email: Alexander Kensert <alexander.kensert@gmail.com>
+License: MIT License
+        
+        Copyright (c) 2025 Alexander Kensert
+        
+        Permission is hereby granted, free of charge, to any person obtaining a copy
+        of this software and associated documentation files (the "Software"), to deal
+        in the Software without restriction, including without limitation the rights
+        to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+        copies of the Software, and to permit persons to whom the Software is
+        furnished to do so, subject to the following conditions:
+        
+        The above copyright notice and this permission notice shall be included in all
+        copies or substantial portions of the Software.
+        
+        THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+        IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+        FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+        AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+        LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+        OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+        SOFTWARE.
+        
+Project-URL: Homepage, https://github.com/akensert/molcraft
+Keywords: python,machine-learning,deep-learning,graph-neural-networks,molecular-machine-learning,molecular-graphs,computational-chemistry,computational-biology
+Classifier: Programming Language :: Python :: 3
+Classifier: Intended Audience :: Science/Research
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Operating System :: POSIX :: Linux
+Requires-Python: >=3.10
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: tensorflow>=2.16
+Requires-Dist: rdkit>=2023.9.5
+Requires-Dist: pandas>=1.0.3
+Requires-Dist: ipython>=8.12.0
+Provides-Extra: gpu
+Requires-Dist: tensorflow[and-cuda]>=2.16; extra == "gpu"
+Dynamic: license-file
+
+<img src="https://github.com/akensert/molcraft/blob/main/docs/_static/molcraft-logo.png" alt="molcraft-logo">
+
+**Deep Learning on Molecules**: A Minimalistic GNN package for Molecular ML. 
+
+> [!NOTE]  
+> In progress/Unfinished.
+
+## Highlights
+- Compatible with **Keras 3**
+- Simplified API
+- Fast featurization
+- Modular graph **layers**
+- Serializable graph **featurizers** and **models**
+- Flexible **GraphTensor**

molcraft-0.1.0a1/README.md

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+<img src="https://github.com/akensert/molcraft/blob/main/docs/_static/molcraft-logo.png" alt="molcraft-logo">
+
+**Deep Learning on Molecules**: A Minimalistic GNN package for Molecular ML. 
+
+> [!NOTE]  
+> In progress/Unfinished.
+
+## Highlights
+- Compatible with **Keras 3**
+- Simplified API
+- Fast featurization
+- Modular graph **layers**
+- Serializable graph **featurizers** and **models**
+- Flexible **GraphTensor**

molcraft-0.1.0a1/molcraft/__init__.py

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+__version__ = '0.1.0a1'
+
+import os
+os.environ["TF_CPP_MIN_LOG_LEVEL"] = "3"
+
+from molcraft import chem
+from molcraft import features
+from molcraft import descriptors
+from molcraft import conformers 
+from molcraft import featurizers
+from molcraft import layers 
+from molcraft import models 
+from molcraft import ops 
+from molcraft import records 
+from molcraft import tensors
+from molcraft import callbacks

molcraft-0.1.0a1/molcraft/callbacks.py

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+import keras
+
+
+class TensorBoard(keras.callbacks.TensorBoard):
+
+    def _log_weights(self, epoch):
+        with self._train_writer.as_default():
+            for layer in self.model.layers:
+                for weight in layer.weights:
+                    # Use weight.path istead of weight.name to distinguish
+                    # weights of different layers.
+                    histogram_weight_name = weight.path + "/histogram"
+                    self.summary.histogram(
+                        histogram_weight_name, weight, step=epoch
+                    )
+                    if self.write_images:
+                        image_weight_name = weight.path + "/image"
+                        self._log_weight_as_image(
+                            weight, image_weight_name, epoch
+                        )
+            self._train_writer.flush()