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

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


  • 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

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.


  • 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


  • 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)