ReacNetGenerator

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@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)

Project links

Data verified by PyPI on Jan 5, 2025
Data provided by the project maintainers, verified at the time the release was uploaded to PyPI.

Key dates

PyPI data
Data sourced directly from PyPI's database.
  • Released:
Latest release

Owner

PyPI data
Data sourced directly from PyPI's database.

Credits

Author: Jinzhe Zeng

GitHub Statistics

Data verified by PyPI on Jan 5, 2025
The GitHub source repository was provided by the project maintainers and verified by PyPI at the time of upload. Stars, forks, and open issues/PRs are derived from that repository and have not been independently verified.

License

GNU Lesser General Public License v3 (LGPLv3) (GNU LESSER GENERAL PUBLIC LICENSE Version 3, 29 June 2007 Copyright (C) 2007 Free Software Foundati...)

Requires

Python >=3.7

Provides Extra

test docs

Tags

reaction network

Classifiers

Report project as malware

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

reacnetgenerator-1.6.15.tar.gz (77.5 kB view details)

Uploaded Source

Built Distributions

If you're not sure about the file name format, learn more about wheel file names.

reacnetgenerator-1.6.15-cp37-abi3-win_amd64.whl (898.6 kB view details)

Uploaded CPython 3.7+Windows x86-64

reacnetgenerator-1.6.15-cp37-abi3-manylinux_2_17_aarch64.manylinux2014_aarch64.whl (898.0 kB view details)

Uploaded CPython 3.7+manylinux: glibc 2.17+ ARM64

reacnetgenerator-1.6.15-cp37-abi3-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl (900.1 kB view details)

Uploaded CPython 3.7+manylinux: glibc 2.17+ x86-64manylinux: glibc 2.5+ x86-64

reacnetgenerator-1.6.15-cp37-abi3-macosx_10_9_universal2.whl (910.5 kB view details)

Uploaded CPython 3.7+macOS 10.9+ universal2 (ARM64, x86-64)

File details

Details for the file reacnetgenerator-1.6.15.tar.gz.

File metadata

  • Download URL: reacnetgenerator-1.6.15.tar.gz
  • Upload date:
  • Size: 77.5 kB
  • Tags: Source
  • Uploaded using Trusted Publishing? Yes
  • Uploaded via: twine/6.0.1 CPython/3.12.8

File hashes

Hashes for reacnetgenerator-1.6.15.tar.gz
Algorithm Hash digest
SHA256 a931c0ccded2a00bd9abd8c72e5941ffd2a8b531a908aea1b77da5706e3edf5a
MD5 c7c60c03001110f246b9f51c7afd9641
BLAKE2b-256 0bac578b662de76f34e386a1b884f530969ac514c3d9934d98bcbf401556078b

See more details on using hashes here.

Provenance

The following attestation bundles were made for reacnetgenerator-1.6.15.tar.gz:

Publisher: wheel.yml on deepmodeling/reacnetgenerator

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file reacnetgenerator-1.6.15-cp37-abi3-win_amd64.whl.

File metadata

File hashes

Hashes for reacnetgenerator-1.6.15-cp37-abi3-win_amd64.whl
Algorithm Hash digest
SHA256 cf07cdc86043c58404888692ecb09b343b4b80f1568067cf4691382baf8b00e1
MD5 d566cc6bc43a6d7a5050a7493675464e
BLAKE2b-256 b7166893dfdd65321bc674b1a406674fef83b0a0ecfc70aeacf22cd807e321e3

See more details on using hashes here.

Provenance

The following attestation bundles were made for reacnetgenerator-1.6.15-cp37-abi3-win_amd64.whl:

Publisher: wheel.yml on deepmodeling/reacnetgenerator

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file reacnetgenerator-1.6.15-cp37-abi3-manylinux_2_17_aarch64.manylinux2014_aarch64.whl.

File metadata

File hashes

Hashes for reacnetgenerator-1.6.15-cp37-abi3-manylinux_2_17_aarch64.manylinux2014_aarch64.whl
Algorithm Hash digest
SHA256 44651c5ff2efd206395187b2540a2e73c8169368f0e9f14c4d83524192005873
MD5 6cb66a0410f4f9e84a00553f22bceefb
BLAKE2b-256 fa80b0442657fbf1fa6c8d2640f3e2f7a9fccbd7afb9bb8d0ebf4da20b459db1

See more details on using hashes here.

Provenance

The following attestation bundles were made for reacnetgenerator-1.6.15-cp37-abi3-manylinux_2_17_aarch64.manylinux2014_aarch64.whl:

Publisher: wheel.yml on deepmodeling/reacnetgenerator

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file reacnetgenerator-1.6.15-cp37-abi3-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl.

File metadata

File hashes

Hashes for reacnetgenerator-1.6.15-cp37-abi3-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl
Algorithm Hash digest
SHA256 06b636fc9121ab80319c94d327f34aa5ed3ec9e92b0b9a3dd0772b9ea3f55c1e
MD5 7c397e4aaf257de329117cafbad48f4b
BLAKE2b-256 bc9b64a285a8483204d350acc196bf4f5cd6cc562cae2521439b1e3942152eec

See more details on using hashes here.

Provenance

The following attestation bundles were made for reacnetgenerator-1.6.15-cp37-abi3-manylinux_2_5_x86_64.manylinux1_x86_64.manylinux_2_17_x86_64.manylinux2014_x86_64.whl:

Publisher: wheel.yml on deepmodeling/reacnetgenerator

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

File details

Details for the file reacnetgenerator-1.6.15-cp37-abi3-macosx_10_9_universal2.whl.

File metadata

File hashes

Hashes for reacnetgenerator-1.6.15-cp37-abi3-macosx_10_9_universal2.whl
Algorithm Hash digest
SHA256 54b3bd5098e8d0b439946c7218ed89ff0998486a36d741992d9a6ec3ce4da080
MD5 ca2dad23683c80b9674183a842416a8f
BLAKE2b-256 002570764210f04f92896d61a67c96bd349731a60475a4d96932e38d38cc8966

See more details on using hashes here.

Provenance

The following attestation bundles were made for reacnetgenerator-1.6.15-cp37-abi3-macosx_10_9_universal2.whl:

Publisher: wheel.yml on deepmodeling/reacnetgenerator

Attestations: Values shown here reflect the state when the release was signed and may no longer be current.

Release history Release notifications | RSS feed

This release

1.6.15

1.6.14

1.6.13

1.6.12

1.6.11

1.6.10

1.6.8

1.6.7

1.6.5

1.6.4

1.6.3

1.6.2

1.6.1

1.5.2

1.5.0

1.4.166

1.4.165

1.4.164

1.4.163

1.4.162

1.4.161

1.4.160

1.4.159

1.4.158

1.4.157

1.4.156

1.4.155

1.4.154

1.4.153

1.4.152

1.4.151

1.4.150

1.4.149

1.4.148

1.4.147

1.4.146

1.4.145

1.4.144

1.4.143

1.4.142

1.4.141

1.4.140

1.4.139

1.4.138

1.4.137

1.4.136

1.4.135

1.4.134

1.4.133

1.4.132

1.4.131

1.4.130

1.4.129

1.4.128

1.4.127

1.4.126

1.4.125

1.4.124

1.4.123

1.4.122

1.4.121

1.4.120

1.4.119

1.4.118

1.4.117

1.4.116

1.4.115

1.4.114

1.4.113

1.4.112

1.4.111

1.4.110

Supported by

AWS Cloud computing and Security Sponsor Datadog Monitoring Depot Continuous Integration Fastly CDN Google Download Analytics Sentry Error logging StatusPage Status page