rxn-chem-utils

Name	rxn-chem-utils JSON
Version	1.4.0 JSON
	download
home_page
Summary	Chemistry-related utilities
upload_time	2023-09-12 12:08:28
maintainer
docs_url	None
author	IBM RXN team
requires_python	>=3.7
license	MIT
keywords
VCS
bugtrack_url
requirements	No requirements were recorded.
Travis-CI	No Travis.
coveralls test coverage	No coveralls.

            # RXN chemistry utilities package

[![Actions tests](https://github.com/rxn4chemistry/rxn-chemutils/actions/workflows/tests.yaml/badge.svg)](https://github.com/rxn4chemistry/rxn-chemutils/actions)

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`](https://github.com/rxn4chemistry/rxn-utilities).

Links:
* [GitHub repository](https://github.com/rxn4chemistry/rxn-chemutils)
* [Documentation](https://rxn4chemistry.github.io/rxn-chemutils/)
* [PyPI package](https://pypi.org/project/rxn-chem-utils/)

## 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 3.7 or greater is recommended.

## Installation guide

The package can be installed from Pypi:
```bash
pip install rxn-chem-utils
```

For local development, the package can be installed with:
```bash
pip install -e .[dev]
```

The `RDKit` dependency is not installed automatically and can be installed via Conda or Pypi:
```bash
# Install RDKit from Conda
conda install -c conda-forge rdkit

# Install RDKit from Pypi
pip install rdkit
```

            

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