Metadata-Version: 2.1
Name: reacnetgenerator
Version: 1.0.0
Summary: Reaction Network Generator
Home-page: https://njzjz.github.io/reacnetgenerator/
Author: Jinzhe Zeng
Author-email: jzzeng@stu.ecnu.edu.cn
License: UNKNOWN
Keywords: reaction network
Platform: UNKNOWN
Classifier: Natural Language :: English
Classifier: Operating System :: POSIX :: Linux
Classifier: Operating System :: Microsoft :: Windows
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: JavaScript
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Visualization
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Classifier: Topic :: Software Development :: Version Control :: Git
Requires-Python: ~=3.6
Description-Content-Type: text/markdown
Requires-Dist: numpy (>=1.15)
Requires-Dist: scipy (>=0.20.1)
Requires-Dist: networkx
Requires-Dist: matplotlib
Requires-Dist: hmmlearn (>=0.2.1)
Requires-Dist: ase
Requires-Dist: scour
Requires-Dist: tqdm
Requires-Dist: coloredlogs
Requires-Dist: pandas
Requires-Dist: pybase64
Requires-Dist: lz4
Requires-Dist: requests
Provides-Extra: docs
Requires-Dist: sphinx-markdown-builder ; extra == 'docs'
Provides-Extra: test
Requires-Dist: pytest-sugar ; extra == 'test'
Requires-Dist: pytest-cov ; extra == 'test'
Requires-Dist: cython ; extra == 'test'
Requires-Dist: pytest-xvfb ; extra == 'test'
Requires-Dist: codecov (>=1.4.0) ; extra == 'test'
Requires-Dist: pytest-console-scripts ; extra == 'test'
Requires-Dist: pytest-mock ; extra == 'test'
Requires-Dist: pytest-benchmark ; extra == 'test'

# <img src=docs/.vuepress/public/reacnetgen.svg height=40/>  ReacNetGenerator

[![DOI:10.1039/C9CP05091D](https://zenodo.org/badge/DOI/10.1039/C9CP05091D.svg)](https://doi.org/10.1039/C9CP05091D)
[![Research Group](https://img.shields.io/website-up-down-green-red/https/computchem.cn.svg?label=Research%20Group)](https://computchem.cn)

An automatic reaction network generator for reactive molecular dynamics simulation.

ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamic simulations, Phys. Chem. Chem. Phys., 2020, 22 (2): 683–691, doi: [10.1039/C9CP05091D](https://dx.doi.org/10.1039/C9CP05091D)

jinzhe.zeng@rutgers.edu (Jinzhe Zeng), tzhu@lps.ecnu.edu.cn (Tong Zhu)

## Features

-   Processing of MD trajectory containing atomic coordinates or bond orders
-   Hidden Markov Model (HMM) based noise filtering
-   Isomers identifying accoarding to SMILES
-   Generation of reaction network for visualization using force-directed algorithm
-   Parallel computing

## Guide and Tutorial

See [the guide](https://reacnetgenerator.njzjz.win/guide/) to learn how to install and use ReacNetGenerattor. We also provide [a series of tutorials](https://reacnetgenerator.njzjz.win/tutorial/) to help you learn ReacNetGenerator.

## Awards
* The First Prize in 2019 (the 11th Session) Shanghai Computer Application Competition for College Students
* The First Prize in 2019 (the 12th Session) Chinese Computer Design Competition for College Students

## Acknowledge
* National Natural Science Foundation of China (Grants No. 91641116)
* National Innovation and Entrepreneurship Training Program for Undergraduate (201910269080)
* ECNU Multifunctional Platform for Innovation (No. 001)


