A collection of useful RDKit functions

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  • License: MIT License
  • Author: Pat Walters
  • Requires: Python >=3.11
  • Provides-Extra: extras , tests
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useful_rdkit_utils

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A motley collection of useful RDKit functions

Robot Nikki

Download

git clone git@github.com:PatWalters/useful_rdkit_utils.git

Installation

pip install useful_rdkit_utils

Installing the latest development version

pip install git+https://github.com/PatWalters/useful_rdkit_utils

Documentation

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 version 1.6.

Project details

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Maintainers
Avatar for PatWalters from gravatar.com PatWalters

Unverified details

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Project links
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  • License: MIT License
  • Author: Pat Walters
  • Requires: Python >=3.11
  • Provides-Extra: extras , tests
Classifiers

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