Metadata-Version: 2.1
Name: reacnetgenerator
Version: 1.4.137
Summary: Reaction Network Generator
Home-page: https://njzjz.github.io/reacnetgenerator/
Author: Jinzhe Zeng
Author-email: jzzeng@stu.ecnu.edu.cn
License: UNKNOWN
Description: # <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)
        
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
Provides-Extra: test
Provides-Extra: docs
