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AUTHORS.md
CHANGELOG.md
CODE_OF_CONDUCT.md
CONTRIBUTING.md
LICENSE
LICENSE-3RD-PARTY
MANIFEST.in
README.md
pyproject.toml
readthedocs.yaml
setup.cfg
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.github/actions/include-openeye/action.yaml
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.github/workflows/gpu.yaml
acellera_openff_nagl.egg-info/PKG-INFO
acellera_openff_nagl.egg-info/SOURCES.txt
acellera_openff_nagl.egg-info/dependency_links.txt
acellera_openff_nagl.egg-info/requires.txt
acellera_openff_nagl.egg-info/top_level.txt
devtools/conda-envs/base.yaml
devtools/conda-envs/docs_env.yaml
devtools/conda-envs/examples_env.yaml
devtools/conda-envs/nightly.yaml
devtools/conda-envs/test_cuda_env.yaml
devtools/conda-envs/test_env_dgl_false.yaml
devtools/conda-envs/test_env_dgl_true.yaml
docs/CHANGELOG.md
docs/Makefile
docs/conf.py
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docs/designing.md
docs/dev.md
docs/examples.md
docs/index.md
docs/installation.md
docs/make.bat
docs/theory.md
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examples/README.md
examples/example-data.yaml
examples/example-model.yaml
examples/prepare-dataset/.gitignore
examples/prepare-dataset/alkanes.smi
examples/prepare-dataset/prepare-dataset.ipynb
examples/search-hyperparameters/README.md
examples/search-hyperparameters/gnn-config.yaml
examples/search-hyperparameters/run-search-hyperparameters.sh
examples/search-hyperparameters/search_hyperparameters.py
examples/train-gnn/README.md
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examples/train-gnn/model-config.yaml
examples/train-gnn/run-train-gnn.sh
examples/train-gnn/train_gnn.py
examples/train-gnn-notebook/.gitignore
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examples/train-gnn-notebook/labelled_alkanes/part-0.parquet
examples/train-gnn-notebook/my_first_test_dataset/part-0.parquet
examples/train-gnn-to-electric-field/.gitignore
examples/train-gnn-to-electric-field/input-env.yaml
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examples/train-gnn-to-electric-field/training_dataset_table.parquet
examples/train-gnn-to-electric-field/validation_dataset_table.parquet
examples/train-multi-objective-gnn/.gitignore
examples/train-multi-objective-gnn/train-gnn-notebook.ipynb
openff/nagl/__init__.py
openff/nagl/domains.py
openff/nagl/lookups.py
openff/nagl/_base/__init__.py
openff/nagl/_base/base.py
openff/nagl/_base/metaregistry.py
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openff/nagl/config/data.py
openff/nagl/config/model.py
openff/nagl/config/optimizer.py
openff/nagl/config/training.py
openff/nagl/features/__init__.py
openff/nagl/features/_base.py
openff/nagl/features/_data.py
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openff/nagl/features/atoms.py
openff/nagl/features/bonds.py
openff/nagl/label/dataset.py
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openff/nagl/molecule/__init__.py
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openff/nagl/nn/__init__.py
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openff/nagl/nn/_containers.py
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openff/nagl/nn/gcn/__init__.py
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openff/nagl/toolkits/__init__.py
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openff/nagl/toolkits/openeye.py
openff/nagl/toolkits/openff.py
openff/nagl/toolkits/rdkit.py
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openff/nagl/training/__init__.py
openff/nagl/training/loss.py
openff/nagl/training/metrics.py
openff/nagl/training/training.py
openff/nagl/training/templates/__init__.py
openff/nagl/training/templates/files.py
openff/nagl/training/templates/jinja_report.html
openff/nagl/utils/__init__.py
openff/nagl/utils/_hash.py
openff/nagl/utils/_parallelization.py
openff/nagl/utils/_time.py
openff/nagl/utils/_types.py
openff/nagl/utils/_utils.py
openff/nagl/utils/resonance.py