MANIFEST.in
README.md
requirements.txt
setup.cfg
setup.py
docs/source/changes.rst
licences/.gitkeep
xenonpy/__doc__.py
xenonpy/__init__.py
xenonpy/__main__.py
xenonpy/_conf.py
xenonpy/conf.yml
xenonpy.egg-info/PKG-INFO
xenonpy.egg-info/SOURCES.txt
xenonpy.egg-info/dependency_links.txt
xenonpy.egg-info/requires.txt
xenonpy.egg-info/top_level.txt
xenonpy/contrib/__init__.py
xenonpy/contrib/extend_descriptors/__init__.py
xenonpy/contrib/extend_descriptors/descriptor/__init__.py
xenonpy/contrib/extend_descriptors/descriptor/frozen_featurizer_descriptor.py
xenonpy/contrib/extend_descriptors/descriptor/mordred_descriptor.py
xenonpy/contrib/extend_descriptors/descriptor/organic_comp_descriptor.py
xenonpy/contrib/foo/__init__.py
xenonpy/contrib/foo/descriptor/__init__.py
xenonpy/contrib/foo/descriptor/foo.py
xenonpy/datatools/__init__.py
xenonpy/datatools/dataset.py
xenonpy/datatools/mdl.py
xenonpy/datatools/mp_ids.txt
xenonpy/datatools/preset.py
xenonpy/datatools/splitter.py
xenonpy/datatools/transform.py
xenonpy/descriptor/__init__.py
xenonpy/descriptor/base.py
xenonpy/descriptor/cgcnn.py
xenonpy/descriptor/compositions.py
xenonpy/descriptor/fingerprint.py
xenonpy/descriptor/frozen_featurizer.py
xenonpy/descriptor/structure.py
xenonpy/inverse/__init__.py
xenonpy/inverse/base.py
xenonpy/inverse/iqspr/__init__.py
xenonpy/inverse/iqspr/estimator.py
xenonpy/inverse/iqspr/iqspr.py
xenonpy/inverse/iqspr/modifier.py
xenonpy/model/__init__.py
xenonpy/model/cgcnn.py
xenonpy/model/extern.py
xenonpy/model/nn/__init__.py
xenonpy/model/nn/layer.py
xenonpy/model/nn/model_maker.py
xenonpy/model/nn/wrap.py
xenonpy/model/training/__init__.py
xenonpy/model/training/base.py
xenonpy/model/training/center.py
xenonpy/model/training/clip_grad.py
xenonpy/model/training/loss.py
xenonpy/model/training/lr_scheduler.py
xenonpy/model/training/optimizer.py
xenonpy/model/training/predictor.py
xenonpy/model/training/trainer.py
xenonpy/model/training/dataset/__init__.py
xenonpy/model/training/dataset/array.py
xenonpy/model/training/dataset/cgcnn.py
xenonpy/model/training/extension/__init__.py
xenonpy/model/training/extension/persist.py
xenonpy/model/training/extension/tensor_convert.py
xenonpy/model/training/extension/validator.py
xenonpy/model/utils/__init__.py
xenonpy/model/utils/checker.py
xenonpy/model/utils/metrics.py
xenonpy/utils/__init__.py
xenonpy/utils/useful_cls.py
xenonpy/utils/useful_func.py
xenonpy/utils/math/__init__.py
xenonpy/utils/math/product.py
xenonpy/visualization/__init__.py
xenonpy/visualization/heatmap.py