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ReacNetGenerator: An automatic reaction network generator for reactive molecular dynamics simulation.

Project description


DOI:10.1039/C9CP05091D Citations Research Group

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 (Jinzhe Zeng), (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

The latest version requires Python 3.7 or later. You can install ReacNetGenerator with conda:

conda install reacnetgenerator -c conda-forge
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)

Project details

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reacnetgenerator-1.6.8.tar.gz (1.0 MB view hashes)

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