ReacNetGenerator

An automatic reaction network generator for reactive molecular dynamics simulation

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Trajectory

Processing of MD trajectory containing atomic coordinates or bond orders

Filtering

Hidden Markov Model (HMM) based noise filtering

Isomers

Isomers identifying accoarding to SMILES

Network

Generation of reaction network for visualization using force-directed algorithm

HTML5

Showing an interactive web page

Fast

Parallel computing and performance optimization

# 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 (opens new window)

[email protected] (Jinzhe Zeng), [email protected] (Tong Zhu)

# Guide and Tutorial

You can install ReacNetGenerator with pip:

pip install reacnetgenerator
reacnetgenerator -h

See the guide to learn how to install and use ReacNetGenerattor. We also provide a series of tutorials 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)