Metadata-Version: 2.1
Name: rxn-chem-utils
Version: 1.4.0
Summary: Chemistry-related utilities
Author: IBM RXN team
Author-email: rxn4chemistry@zurich.ibm.com
License: MIT
Classifier: Operating System :: OS Independent
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Requires-Python: >=3.7
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: attrs>=21.2.0
Requires-Dist: click>=7.0
Requires-Dist: rxn-utils>=1.1.9
Provides-Extra: dev
Requires-Dist: black>=22.3.0; extra == "dev"
Requires-Dist: bump2version>=1.0.1; extra == "dev"
Requires-Dist: flake8>=3.7.9; extra == "dev"
Requires-Dist: isort>=5.9.3; extra == "dev"
Requires-Dist: mypy>=0.910; extra == "dev"
Requires-Dist: pytest>=5.3.4; extra == "dev"
Requires-Dist: types-setuptools>=57.4.17; extra == "dev"
Provides-Extra: rdkit
Requires-Dist: rdkit>=2022.3.4; extra == "rdkit"

# RXN chemistry utilities package

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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
```
