{"id":13458511,"url":"https://github.com/deepmodeling/reacnetgenerator","last_synced_at":"2025-03-26T13:31:37.046Z","repository":{"id":37623883,"uuid":"128410412","full_name":"deepmodeling/reacnetgenerator","owner":"deepmodeling","description":"an automatic reaction network generator for reactive molecular dynamics simulation","archived":false,"fork":false,"pushed_at":"2025-03-17T19:52:40.000Z","size":33679,"stargazers_count":83,"open_issues_count":18,"forks_count":41,"subscribers_count":7,"default_branch":"master","last_synced_at":"2025-03-17T20:39:30.708Z","etag":null,"topics":["hmm","md","network","python","reaction","reactive"],"latest_commit_sha":null,"homepage":"https://docs.deepmodeling.com/projects/reacnetgenerator/","language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"lgpl-3.0","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/deepmodeling.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":"CITATION.cff","codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2018-04-06T15:07:56.000Z","updated_at":"2025-03-14T08:34:00.000Z","dependencies_parsed_at":"2023-11-27T02:55:49.067Z","dependency_job_id":"cb8288ed-5021-4563-9927-98f586d6e2c3","html_url":"https://github.com/deepmodeling/reacnetgenerator","commit_stats":{"total_commits":2388,"total_committers":21,"mean_commits":"113.71428571428571","dds":0.5954773869346734,"last_synced_commit":"d3970f27d307ab99c17d0280dbfdab00d441adc4"},"previous_names":["deepmodeling/reacnetgenerator","tongzhugroup/reacnetgenerator"],"tags_count":261,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/deepmodeling%2Freacnetgenerator","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/deepmodeling%2Freacnetgenerator/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/deepmodeling%2Freacnetgenerator/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/deepmodeling%2Freacnetgenerator/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/deepmodeling","download_url":"https://codeload.github.com/deepmodeling/reacnetgenerator/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":245662908,"owners_count":20652099,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2022-07-04T15:15:14.044Z","host_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub","repositories_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories","repository_names_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repository_names","owners_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners"}},"keywords":["hmm","md","network","python","reaction","reactive"],"created_at":"2024-07-31T09:00:53.285Z","updated_at":"2025-03-26T13:31:36.147Z","avatar_url":"https://github.com/deepmodeling.png","language":"Python","readme":"# \u003cimg src=docs/_static/reacnetgen.svg height=40/\u003e ReacNetGenerator\n\n[![DOI:10.1039/C9CP05091D](https://img.shields.io/badge/DOI-10.1039%2FC9CP05091D-blue)](https://doi.org/10.1039/C9CP05091D)\n[![Citations](https://citations.njzjz.win/10.1039/C9CP05091D)](https://doi.org/10.1039/C9CP05091D)\n[![Research Group](https://img.shields.io/website-up-down-green-red/https/computchem.cn.svg?label=Research%20Group)](https://computchem.cn)\n\nAn automatic reaction network generator for reactive molecular dynamics simulation.\n\nReacNetGenerator: 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)\n\njinzhe.zeng@rutgers.edu (Jinzhe Zeng), tzhu@lps.ecnu.edu.cn (Tong Zhu)\n\n## Features\n\n- Processing of MD trajectory containing atomic coordinates or bond orders\n- Hidden Markov Model (HMM) based noise filtering\n- Isomers identifying accoarding to SMILES\n- Generation of reaction network for visualization using force-directed algorithm\n- Parallel computing\n\n## Guide and Tutorial\n\nThe latest version requires Python 3.7 or later.\nYou can install ReacNetGenerator with `conda`:\n\n```sh\nconda install reacnetgenerator -c conda-forge\nreacnetgenerator -h\n```\n\nSee [the guide](https://docs.deepmodeling.com/projects/reacnetgenerator/en/latest/guide/) to learn how to install and use ReacNetGenerattor. We also provide [a series of tutorials](https://docs.deepmodeling.com/projects/reacnetgenerator/en/latest/tutorial/) to help you learn ReacNetGenerator.\n\n## Awards\n\n- The First Prize in 2019 (the 11th Session) Shanghai Computer Application Competition for College Students\n- The First Prize in 2019 (the 12th Session) Chinese Computer Design Competition for College Students\n\n## Acknowledge\n\n- National Natural Science Foundation of China (Grants No. 91641116)\n- National Innovation and Entrepreneurship Training Program for Undergraduate (201910269080)\n- ECNU Multifunctional Platform for Innovation (No. 001)\n","funding_links":[],"categories":["Others"],"sub_categories":[],"project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fdeepmodeling%2Freacnetgenerator","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fdeepmodeling%2Freacnetgenerator","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fdeepmodeling%2Freacnetgenerator/lists"}