Metadata-Version: 2.4
Name: useful_rdkit_utils
Version: 0.83
Summary: A collection of useful RDKit functions
Project-URL: Homepage, https://github.com/PatWalters/useful_rdkit_utils
Project-URL: Bug Tracker, https://github.com/PatWalters/useful_rdkit_utils/issues
Author-email: Pat Walters <wpwalters@gmail.com>
License-File: LICENSE
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.11
Requires-Dist: dataclasses
Requires-Dist: numpy
Requires-Dist: pandas
Requires-Dist: py3dmol
Requires-Dist: pyarrow
Requires-Dist: pystow
Requires-Dist: rdkit
Requires-Dist: scikit-learn
Requires-Dist: scipy
Requires-Dist: seaborn
Requires-Dist: tqdm
Provides-Extra: extras
Requires-Dist: click; extra == 'extras'
Requires-Dist: umap-learn; extra == 'extras'
Provides-Extra: tests
Requires-Dist: pytest; extra == 'tests'
Description-Content-Type: text/markdown

useful_rdkit_utils
==============================
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A motley collection of useful RDKit functions

<img src="nikki.png" alt="Robot Nikki" width="300"/>

### Download
```bash
git clone git@github.com:PatWalters/useful_rdkit_utils.git
```

### Installation
```bash
pip install useful_rdkit_utils
```

### Installing the latest development version
```bash
pip install git+https://github.com/PatWalters/useful_rdkit_utils
```
### Documentation

[https://useful-rdkit-utils.rtfd.io](https://useful-rdkit-utils.rtfd.io)




### Demos
The notebooks directory contains Jupyter notebooks that show how to use some of the functions in this collection.

### Contributing
I'm very open to PRs with corrections and/or contributions.

### Copyright

Copyright (c) 2021-2025, Pat Walters

### License

The code in this package is licensed under the MIT License.

### Acknowledgements

Project based on the
[Computational Molecular Science Python Cookiecutter](https://github.com/molssi/cookiecutter-cms) version 1.6.
