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)
Project details
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-1.4.149.tar.gz
(331.0 kB
view hashes)
Built Distributions
Close
Hashes for reacnetgenerator-1.4.149-cp38-cp38-manylinux2010_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 004fd4fd06946ff907f015f76d58b1a4fea4fb20e1d4d1be2da95666b8f460c4 |
|
MD5 | 1c187b67d3a6d6fc028379b9e4e655c5 |
|
BLAKE2b-256 | 49317cc697b34471b85c8202bfd46466c06383e395926d7b0bd00aa03524e1a3 |
Close
Hashes for reacnetgenerator-1.4.149-cp38-cp38-manylinux1_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | bea0147d6b2432f7d90fc766999ceea9cdf317b304fe27ee841c8acf145b2c72 |
|
MD5 | 859d7fcbb5e5ce8b7aae3e18332381fd |
|
BLAKE2b-256 | eaa79612b3fb5289b580f9474e1f6e3b9c9a6618b3ba324e26487e6f771ee49b |
Close
Hashes for reacnetgenerator-1.4.149-cp37-cp37m-manylinux2010_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 06d3bd863b0533a4159256bf8dc1953da059a7f7d73baa2b670f06dc73852856 |
|
MD5 | e801c75280143abefa1d53765bc4e841 |
|
BLAKE2b-256 | 50a50e76a44a2f1aa49a585140a820b7d8eb2f5c1a2615ee6c6125a30bd6a9ca |
Close
Hashes for reacnetgenerator-1.4.149-cp37-cp37m-manylinux1_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 80da840a1ef1c4d383f5d6ceae694e4aae864124c8f55543abeb46d19bed8a80 |
|
MD5 | 7f99cc5a7cf3e806f7d5c8d56c4f2efc |
|
BLAKE2b-256 | 9ec8ccd88aa3964b2b2337a3566ac71f03210f625fbe25ba946eb61c20512233 |
Close
Hashes for reacnetgenerator-1.4.149-cp36-cp36m-manylinux2010_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 3870b78b03544c72de2b7fd9744e8577e2ed11f8604c6a59ccfaab6994182f85 |
|
MD5 | 6cf061f90c63bb84d70be3f45e126c45 |
|
BLAKE2b-256 | fc8aa7f44d1a220cd6b8a963819370f2ea093897da22d581a2d08d80f7b16f0b |
Close
Hashes for reacnetgenerator-1.4.149-cp36-cp36m-manylinux1_x86_64.whl
Algorithm | Hash digest | |
---|---|---|
SHA256 | 97925a2e035aefe466bc35d89950c47fd6ac18df8049dce77da6e99c169fb6c8 |
|
MD5 | 6497102f3ce153678fb444a490cefe74 |
|
BLAKE2b-256 | 402f46411d42a6e2cae9b7b1c2a3dbe9c6a001484831ddada5ca365b4d1d2bf9 |