Python库 | reacnetgenerator-1.4.136.tar.gz

--- home: true heroImage: /reacnetgen.svg heroText: ReacNetGenerator tagline: An automatic reaction network generator for reactive molecular dynamics simulation actionText: Get Started actionLink: guide/ features: - title: Trajectory details: Processing of MD trajectory containing atomic coordinates or bond orders - title: Filtering details: Hidden Markov Model (HMM) based noise filtering - title: Isomers details: Isomers identifying accoarding to SMILES - title: Network details: Generation of reaction network for visualization using force-directed algorithm - title: HTML5 details: Showing an interactive web page - title: Fast details: Parallel computing and performance optimization footer: Copyright © 2018-2019 East China Normal University --- <video width="512" height="397.6" controls> <source src="https://bf.njzjz.win/c9cp05091d2.mp4" type="video/mp4"> </video> # Citation and contact 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) # Guide and Tutorial See [the guide](guide/) to learn how to install and use ReacNetGenerattor. We also provide [a series of tutorials](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)