Metadata-Version: 2.1
Name: RDMC
Version: 0.1.1
Summary: A light-weight software package with expertise in handling Reaction Data and Molecular (including transitions states) Conformers.
Home-page: https://github.com/xiaoruiDong/RDMC
Author: Xiaorui Dong, Lagnajit Pattanaik, Shih-Cheng Li, Kevin Spiekermann, Hao-Wei Pang, and William H. Green
Author-email: xiaorui@mit.com
License: MIT License
Keywords: chemistry,RDKit,molecule,conformer,reaction,cheminformatics
Platform: Any.
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.6
Description-Content-Type: text/markdown
License-File: LICENSE.md
Requires-Dist: numpy
Requires-Dist: scipy
Requires-Dist: pandas
Requires-Dist: rdkit >=2021.03.1
Requires-Dist: openbabel-wheel >=3.1.1
Requires-Dist: networkx
Requires-Dist: py3Dmol
Requires-Dist: ase
Requires-Dist: matplotlib
Requires-Dist: cclib
Requires-Dist: ipywidgets

![RDMC Logo](docs/source/_static/RDMC_icon.svg)
# Reaction Data and Molecular Conformer

[![Documentation](https://github.com/xiaoruiDong/RDMC/actions/workflows/build_docs.yaml/badge.svg)](https://xiaoruidong.github.io/RDMC/)
[![CI](https://github.com/xiaoruiDong/RDMC/actions/workflows/ci.yaml/badge.svg)](https://github.com/xiaoruiDong/RDMC/actions/workflows/ci.yaml)
[![codecov](https://codecov.io/gh/xiaoruiDong/RDMC/graph/badge.svg?token=5LT5A35783)](https://codecov.io/gh/xiaoruiDong/RDMC)
[![Anaconda Cloud](https://img.shields.io/conda/v/xiaoruidong/rdmc)](https://anaconda.org/xiaoruidong/rdmc)
[![PyPI](https://img.shields.io/pypi/v/rdmc)](https://pypi.org/project/rdmc/)
[![MIT license](http://img.shields.io/badge/license-MIT-brightgreen.svg)](http://opensource.org/licenses/MIT)

A light-weight software package with expertise in handling Reaction Data and Molecular (including transitions states) Conformers.

The package can be easily installed with conda or mamba

```
conda install -c xiaoruidong rdmc
```

For detailed APIs, please check the [documentation](https://xiaoruidong.github.io/RDMC/).

## Demos
Feel free to check demos in the `ipython/`, some of them are also available on the Google Colab:
- [Generate Atom Map for Reactions](https://colab.research.google.com/drive/19opX3Sr4R24o9n8f1o4LMSqlVIwN83xk?usp=sharing)
- [Handle molecule from/to XYZ](https://colab.research.google.com/drive/1QbmdvUMQqByPBDQVW7xTlp2rXg9EJ2_J?usp=sharing)
- [Parse QM Results](https://colab.research.google.com/drive/1JnTzETOGE3R3Q_foOLsnFgeN883J36dl?usp=sharing)

## Requirements
* python
* numpy
* scipy
* rdkit
* openbabel
* py3dmol
* ase
* networkx
* matplotlib
* cclib
