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Fix examples env and links #52

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Aug 13, 2023
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Fix examples env and links #52

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9 changes: 4 additions & 5 deletions devtools/conda-envs/examples_env.yaml
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Expand Up @@ -21,18 +21,17 @@ dependencies:
- rich

# chemistry
- openff-toolkit ==0.11.1
- openff-toolkit >=0.11.1
- openff-units
- pydantic
- pydantic <3
- rdkit
- openeye-toolkits

# database
- sqlalchemy
- sqlite
- pyarrow

# gcn
- dglteam::dgl >=0.7
- dglteam::dgl >=1.0
- pytorch
- pytorch-lightning
- tensorboard
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3 changes: 1 addition & 2 deletions devtools/conda-envs/test_env.yaml
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Expand Up @@ -13,6 +13,7 @@ dependencies:
- click
- click-option-group
- tqdm
- rich

# chemistry
- openff-recharge
Expand All @@ -38,9 +39,7 @@ dependencies:
- pytest-cov
- pytest-xdist
- codecov
- sqlalchemy <2.0

# Pip-only installs
- pip:
- rich
- mlflow
2 changes: 1 addition & 1 deletion examples/README.md
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Expand Up @@ -4,5 +4,5 @@ The following examples are available in [the OpenFF NAGL repository](https://git

## Index of provided examples

* [prepare-dataset](https://github.com/openforcefield/openff-nagl/tree/main/examples/prepare-datset) [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/openforcefield/openff-nagl/main?labpath=examples%2Fprepare-datset%2Fprepare-datset.ipynb) - Prepare a dataset for training, validating or testing NAGL models from a list of SMILES and the OpenFF Toolkit
* [prepare-dataset](https://github.com/openforcefield/openff-nagl/tree/main/examples/prepare-dataset) [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/openforcefield/openff-nagl/main?labpath=examples%2Fprepare-dataset%2Fprepare-dataset.ipynb) - Prepare a dataset for training, validating or testing NAGL models from a list of SMILES and the OpenFF Toolkit
* [train-gnn-notebook](https://github.com/openforcefield/openff-nagl/tree/main/examples/train-gnn-notebook) [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/openforcefield/openff-nagl/main?labpath=examples%2Ftrain-gnn-notebook%2Ftrain-gnn-notebook.ipynb) - Architect, train, and use a simple GCN partial charge model on an alkane test dataset