Reaction Network Generator
Project description
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
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)
Release history Release notifications | RSS feed
Download files
Download the file for your platform. If you're not sure which to choose, learn more about installing packages.
Source Distribution
reacnetgenerator-1.4.146.tar.gz
(404.7 kB
view hashes)
Built Distributions
Close
Hashes for reacnetgenerator-1.4.146-cp38-cp38-manylinux2010_x86_64.whl
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 6c23dfeeacc5c3cdbdb64095e694f4d3e458710a2f446fc2366657a750b87298 |
|
| MD5 | 4f0244d959b036fe9ae8144c95be0e3a |
|
| BLAKE2b-256 | 5e747c7eff343caedb9be21869b2f8b7b1b5d8a8be4d38298fd3b1a2771556d8 |
Close
Hashes for reacnetgenerator-1.4.146-cp38-cp38-manylinux1_x86_64.whl
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 336b018c13473384a44652544035e1dc5be1bae1283f2b76624657b34aa678c0 |
|
| MD5 | 454fa0a9ca67ae646a0322402be24df0 |
|
| BLAKE2b-256 | 265a685dd008dc575f46143ca661094f1e37ba3866ad127c34628a34d4df2d34 |
Close
Hashes for reacnetgenerator-1.4.146-cp37-cp37m-manylinux2010_x86_64.whl
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 9dcb9210b8dabb99185e7cba4affe1dccbdee601f2c71a101655951f723f4873 |
|
| MD5 | 3770ce055bd095ca47e4267441ff2770 |
|
| BLAKE2b-256 | 43e012cd61dd9a1fc1e09f08042aaee0dec9643ce2d4f4d57457070a32246a60 |
Close
Hashes for reacnetgenerator-1.4.146-cp37-cp37m-manylinux1_x86_64.whl
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | c3763677a0371b4318853a8b263715ccad89c31f22edf41418e6c40bdc467b3f |
|
| MD5 | 0d78d826bd463fcf1598fe1ecdae4607 |
|
| BLAKE2b-256 | dd7cdd2f973093f1d7b5aa2cf2e651b002403569d1bf5a7dcc7179a328dda934 |
Close
Hashes for reacnetgenerator-1.4.146-cp36-cp36m-manylinux2010_x86_64.whl
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 941bef6d29fd49387b1b39d2b145d9a6bdf28f663b00d506d0c00b6532cad767 |
|
| MD5 | 3905c30d45b15bd55d346c2bc7fe03e6 |
|
| BLAKE2b-256 | 3e9184022b6d2475654c5fd49fff51229e0873f424038cd39ecf739fab0e2e47 |
Close
Hashes for reacnetgenerator-1.4.146-cp36-cp36m-manylinux1_x86_64.whl
| Algorithm | Hash digest | |
|---|---|---|
| SHA256 | 0851f47feac2b58654b6c6e6abeaae2d10eec7f70b524dde59e6162a904281b6 |
|
| MD5 | 54c5e025d966b9c5c61b645157072162 |
|
| BLAKE2b-256 | 30a1690eb39b2e25a0d438afc96d4748aa3c88c0e36bde4d313f9ab5a2881940 |
