useful_rdkit_utils

A motley collection of useful RDKit functions

Installation

Requires Python 3.11 or newer.

pip install useful_rdkit_utils

A few pieces need optional dependencies. Install all to get everything:

pip install useful_rdkit_utils[all]

Extra	Brings in	Needed for
extras	click	the build_ring_dictionary command line tool
jupyter	IPython	the rd_* helpers that configure RDKit's notebook rendering
all	click, IPython	both of the above

Installing the latest development version

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

Command line tools

Installing the package puts two commands on your PATH.

Command	What it does
build_ring_dictionary	build a ring system frequency dictionary from a ChEMBL chemreps file, or look up the ring systems in a set of molecules against one
silly_walks	build the Morgan fingerprint count dictionary that SillyWalks scores against

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.

Development

git clone https://github.com/PatWalters/useful_rdkit_utils.git
cd useful_rdkit_utils
pip install -e ".[tests,all]"
pytest -m "not network"   # some tests download data; -m "not network" skips them

Contributing

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

Copyright

Copyright (c) 2021-2026, 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.