Metadata-Version: 2.1
Name: rxn-chem-utils
Version: 1.1.4
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 :: 3.6
Requires-Python: >=3.6
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-pypi (>=2021.3.2) ; (python_version < "3.7") and extra == 'rdkit'
Requires-Dist: rdkit (>=2022.3.4) ; (python_version >= "3.7") and 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).

The documentation can be found [here](https://rxn4chemistry.github.io/rxn-chemutils/).

## 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:
```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
# for Python<3.7
# pip install rdkit-pypi
```
