ReacNetGenerator
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@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:
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.
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)
Metadata
Release files for reacnetgenerator 1.6.15
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| reacnetgenerator-1.6.15.tar.gz | 77.5 kB | Details |
Built distributions (wheels)
| File | Reset | |||
|---|---|---|---|---|
| reacnetgenerator-1.6.15-cp37-abi3-win_amd64.whl | CPython 3.7 | abi3 | Windows x86-64 | Details |
| reacnetgenerator-1.6.15-cp37-abi3-manylinux_2_17_aarch64.manylinux2014_aarch64.whl | CPython 3.7 | abi3 | Linux glibc 2.17+ ARM64 | Details |
| reacnetgenerator-1.6.15-cp37-abi3-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl | CPython 3.7 | abi3 | Linux glibc 2.17+ x86-64, Linux glibc 2.5+ x86-64 | Details |
| reacnetgenerator-1.6.15-cp37-abi3-macosx_10_9_universal2.whl | CPython 3.7 | abi3 | macOS 10.9+ universal2 (ARM64, x86-64) | Details |
Total release size: 3.7 MB
Release files / reacnetgenerator-1.6.15.tar.gz
| Download URL | reacnetgenerator-1.6.15.tar.gz |
|---|---|
| Size | 77.5 kB |
| Tags | Source |
|
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| Download URL | reacnetgenerator-1.6.15-cp37-abi3-win_amd64.whl |
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| Size | 898.6 kB |
| Tags | CPython 3.7 Windows x86-64 abi3 |
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| Size | 898.0 kB |
| Tags | CPython 3.7 Linux glibc 2.17+ ARM64 abi3 |
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| Download URL | reacnetgenerator-1.6.15-cp37-abi3-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl |
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| Size | 900.1 kB |
| Tags | CPython 3.7 Linux glibc 2.17+ x86-64 Linux glibc 2.5+ x86-64 abi3 |
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SHA-256 checksum How to use checksums |
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| Size | 910.5 kB |
| Tags | CPython 3.7 abi3 macOS 10.9+ universal2 (ARM64, x86-64) |
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