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useful_rdkit_utils

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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.

useful_rdkit_utils's People

Contributors

patwalters avatar dmyersturnbull avatar goraj avatar

Stargazers

Jeremy Ash avatar avatar avatar Finlay Clark avatar Enrico Gandini avatar Robin Winter avatar Suhaib Shekfeh avatar avatar Wim Smets avatar Benoît Linsey-Fazi avatar Juan Felipe Avellaneda T. avatar Ernest avatar Adrian Mirza avatar avatar Tatsuya Yoshizawa avatar Arne Schneuing avatar avatar avatar avatar Jack Ringer avatar ZhangLiChuan avatar sofiadonnecke avatar Anatoly Chernov avatar Anastasiia avatar Kirty Vedula avatar avatar avatar avatar Josh Fass avatar Pavan Behara avatar salotz avatar Bipin Singh avatar Andrea Scarpino avatar Jennifer HY Lin avatar Conrado Pedebos avatar HIbrahim avatar Pablo Ricardo Arantes avatar avatar Boris Piakillia avatar Allen Kao avatar Antilight avatar avatar avatar Jonas Verhellen avatar Luca Naef avatar José Jiménez-Luna avatar lambda avatar Evgenii Osipov avatar avatar Dr. Suneel Kumar BVS avatar PALLAV SENGUPTA avatar YT avatar Andrew White avatar David Huang avatar avatar avatar Roberto avatar Nicholas Hadler avatar Pablo Mas avatar Sejeong Park avatar Micaela Matta avatar Richard Papworth avatar avatar Jon Swain avatar avatar Musen Zhou avatar Ron Cvek avatar avatar avatar Lin Min Htoo avatar Eric J. Gilbert avatar avatar Kuan Lee avatar Peter Curran avatar avatar Pradip Si avatar Ben Birnbaum avatar SallyS. avatar Steven Brown avatar Jianqi Zhang avatar Simon avatar Akhila Mettu avatar Jackson Burns avatar Jeremy J Yang avatar Paul Maragakis avatar avatar Henrique C. S. Junior avatar Aravind Prasad avatar Albert J. Kooistra avatar kjogr avatar sshy avatar Yojana Gadiya avatar avatar Aravinda Munasinghe avatar Fanwang Meng avatar Gabe Gomes avatar Frederik van den Broek avatar Dominique Sydow avatar avatar Sandip Giri avatar

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Forkers

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useful_rdkit_utils's Issues

error occurs during installation

hi,

my system is win10, 64-bit

ERROR: Could not install packages due to an OSError: [WinError 5] \u62d2\u7edd\u8bbf\u95ee\u3002: 'C:\Users\lenovo\anaconda3\Lib\site-packages\rdkit\rdBase.pyd'
Consider using the --user option or check the permissions.

could you please give some comments or suggestions to fix it ?
that error leads to the failure of installation.
many thanks,

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