https://github.com/xiaoruidong/rdmc

Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.
https://github.com/xiaoruidong/rdmc

conformer molecule rdkit reaction

Last synced: 27 days ago
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Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.

• Host: GitHub
• URL: https://github.com/xiaoruidong/rdmc
• Owner: xiaoruiDong
• License: mit
• Created: 2020-12-21T19:30:29.000Z (almost 4 years ago)
• Default Branch: main
• Last Pushed: 2024-07-16T14:22:10.000Z (4 months ago)
• Last Synced: 2024-10-09T22:06:59.143Z (27 days ago)
• Topics: conformer, molecule, rdkit, reaction
• Language: Jupyter Notebook
• Homepage: https://xiaoruidong.github.io/RDMC/
• Size: 47.1 MB
• Stars: 23
• Watchers: 6
• Forks: 1
• Open Issues: 16
• Metadata Files:
  • Readme: README.md
  • License: LICENSE.md

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README

        
![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