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conda/recipe/
docs/
reacnetgenerator/
tests/
.license-header.txt
.pre-commit-config.yaml
CITATION.cff
Dockerfile
LICENSE
codecov.yml
pyproject.toml
renovate.json
setup.py
tox.ini

# ReacNetGenerator [](https://doi.org/10.1039/C9CP05091D) [](https://doi.org/10.1039/C9CP05091D) [](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 The latest version requires Python 3.7 or later. You can install ReacNetGenerator with `conda`: ```sh conda install reacnetgenerator -c conda-forge reacnetgenerator -h ``` 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)

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