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.
1 maintainer
Metadata
1 maintainer
Release files for useful-rdkit-utils 2.0.1
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