patwalters / useful_rdkit_utils

Some useful RDKit functions

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.

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,

NameError: name 'smi2mol_with_errors' is not defined