useful_rdkit_utils

A collection of useful RDKit functions

Download

git clone [email protected]: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) 2021-2024, 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.