Bio-Otto / useful_rdkit_utils

Some useful RDKit functions

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useful_rdkit_utils

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A collection of useful RDKit functions

Download

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

Installation

pip install useful_rdkit_utils

Demos

The notebooks directory contains a Jupyter notebook showing 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, Pat Walters

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.6.

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Some useful RDKit functions

License:MIT License


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Language:Jupyter Notebook 81.6%Language:Python 18.4%