Chemistry-related utilities
Project description
RXN chemisttry utilities package
This repository contains various chemistry-related Python utilities used in the RXN universe.
For general utilities not related to chemistry, see our other repository rxn-utilities.
System Requirements
This package is supported on all operating systems. It has been tested on the following systems:
- macOS: Big Sur (11.1)
- Linux: Ubuntu 18.04.4
A Python version of 3.6 or greater is recommended.
Installation guide
The package can be installed from Pypi:
pip install rxn-chem-utils
For local development, the package can be installed with:
pip install -e .[dev]
The RDKit dependency is not installed automatically and can be installed via Conda or Pypi:
# Install RDKit from Conda
conda install -c conda-forge rdkit
# Install RDKit from Pypi
pip install rdkit-pypi
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rxn-chem-utils-0.6.0.tar.gz
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