{"id":18858290,"url":"https://github.com/metaphorme/autodock-vina-docker","last_synced_at":"2026-02-07T16:30:13.483Z","repository":{"id":70286159,"uuid":"582520793","full_name":"Metaphorme/AutoDock-Vina-Docker","owner":"Metaphorme","description":"Package AutoDock Vina, ADFR suite, Meeko, MGLTools into Docker Image.","archived":false,"fork":false,"pushed_at":"2025-01-17T16:08:40.000Z","size":58,"stargazers_count":12,"open_issues_count":2,"forks_count":2,"subscribers_count":1,"default_branch":"main","last_synced_at":"2025-01-17T17:24:02.181Z","etag":null,"topics":["autodock","autodock-vina","autodocktools"],"latest_commit_sha":null,"homepage":"https://github.com/Metaphorme/AutoDock-Vina-Docker","language":null,"has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"mit","status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/Metaphorme.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":"LICENSE","code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2022-12-27T05:03:30.000Z","updated_at":"2025-01-17T16:08:41.000Z","dependencies_parsed_at":"2025-01-17T17:21:08.533Z","dependency_job_id":"febf1eab-f329-4589-a0ab-38eee111874e","html_url":"https://github.com/Metaphorme/AutoDock-Vina-Docker","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Metaphorme%2FAutoDock-Vina-Docker","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Metaphorme%2FAutoDock-Vina-Docker/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Metaphorme%2FAutoDock-Vina-Docker/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/Metaphorme%2FAutoDock-Vina-Docker/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/Metaphorme","download_url":"https://codeload.github.com/Metaphorme/AutoDock-Vina-Docker/tar.gz/refs/heads/main","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":239800418,"owners_count":19699121,"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":["autodock","autodock-vina","autodocktools"],"created_at":"2024-11-08T04:11:44.982Z","updated_at":"2026-02-07T16:30:13.432Z","avatar_url":"https://github.com/Metaphorme.png","language":null,"funding_links":[],"categories":[],"sub_categories":[],"readme":"# AutoDock-Vina-Docker\n\n[![AutoDock Release](https://github.com/Metaphorme/AutoDock-Vina-Docker/actions/workflows/build_autodock_release.yml/badge.svg)](https://github.com/Metaphorme/AutoDock-Vina-Docker/actions/workflows/build_autodock_release.yml)\n[![AutoDock Develop](https://github.com/Metaphorme/AutoDock-Vina-Docker/actions/workflows/build_autodock_develop.yml/badge.svg)](https://github.com/Metaphorme/AutoDock-Vina-Docker/actions/workflows/build_autodock_develop.yml)\n[![MGLTools Image](https://github.com/Metaphorme/AutoDock-Vina-Docker/actions/workflows/build_mgltools.yml/badge.svg)](https://github.com/Metaphorme/AutoDock-Vina-Docker/actions/workflows/build_mgltools.yml)\n![License](https://img.shields.io/github/license/Metaphorme/AutoDock-Vina-Docker?logo=opensourceinitiative)\n\nPackage [AutoDock Vina](https://github.com/ccsb-scripps/AutoDock-Vina), [ADFR suite](https://ccsb.scripps.edu/adfr/), [Meeko](https://github.com/forlilab/Meeko), [MGLTools](https://ccsb.scripps.edu/mgltools/) into Docker image.\n\n**Notice:** Please makesure you will obey the License of [AutoDock Vina](https://autodock-vina.readthedocs.io/en/latest/citations.html), [ADFR software suite Non-Commercial Use](https://ccsb.scripps.edu/adfr/license/), [Meeko](https://github.com/forlilab/Meeko/blob/develop/LICENSE) before downloading this Docker image.\n\n## Introduction\n\nWe provide [vina](https://github.com/users/Metaphorme/packages/container/package/vina), [vina-python](https://github.com/users/Metaphorme/packages/container/package/vina-python), [vina-all](https://github.com/users/Metaphorme/packages/container/package/vina-all) package for you to choose. Please refer to the table below to compare the differences.\n\n| Package                                                      | Included programs                                            | Arch        |\n| :----------------------------------------------------------- | ------------------------------------------------------------ | ----------- |\n| [vina](https://github.com/users/Metaphorme/packages/container/package/vina) | vina binary, vice versa                                      | amd64/arm64 |\n| [vina-python](https://github.com/users/Metaphorme/packages/container/package/vina-python) | vina binary, vice versa, vina python bindings, Meeko         | amd64/arm64 |\n| [vina-all](https://github.com/users/Metaphorme/packages/container/package/vina-all) | vina binary, vice versa, vina python bindings, Meeko, ADFR Suite | amd64       |\n| [AutoDockTools (MGLTools)](https://github.com/users/Metaphorme/packages/container/package/mgltools) | MGLTools                                                     | amd64       |\n\nBecause of the lack arm64 support of **ADFR Suite** and **MGLTools**, we can't provide arm64 images with ADFR Suite and MGLTools.\n\n## Get Docker Image\n\n**⚠️Warning: The `release` tag is deprecated, use a specific tag for a specific release version instead.**\n\n### From Github\n\n```bash\n# vina\n\n# Build from certain version like \"v1.2.5\"\n# To check full version supported, please click https://github.com/Metaphorme/AutoDock-Vina-Docker/pkgs/container/vina\ndocker pull ghcr.io/metaphorme/vina:v1.2.5\n\n# Build from https://github.com/ccsb-scripps/AutoDock-Vina/tree/develop\ndocker pull ghcr.io/metaphorme/vina:develop\n\n# vina-python\n\n# Build from certain version like \"v1.2.5\"\n# To check full version supported, please click https://github.com/Metaphorme/AutoDock-Vina-Docker/pkgs/container/vina-python\ndocker pull ghcr.io/metaphorme/vina-python:v1.2.5\n\n# Build from https://github.com/ccsb-scripps/AutoDock-Vina/tree/develop\ndocker pull ghcr.io/metaphorme/vina-python:develop\n\n# vina-all\n\n# Build from certain version like \"v1.2.5\"\n# To check full version supported, please click https://github.com/Metaphorme/AutoDock-Vina-Docker/pkgs/container/vina-all\ndocker pull ghcr.io/metaphorme/vina-all:v1.2.5\n\n# Build from https://github.com/ccsb-scripps/AutoDock-Vina/tree/develop\ndocker pull ghcr.io/metaphorme/vina-all:develop\n\n# MGLTools\ndocker pull ghcr.io/metaphorme/mgltools\n```\n\n### Build in local\n\n```bash\ngit clone https://github.com/Metaphorme/AutoDock-Vina-Docker.git\ncd AutoDock-Vina-Docker\n# To build Dockerfile-vina* image\nTAG_NAME=v1.2.5\ndocker build --build-arg BRANCHES=$TAG_NAME -t $TAG_NAME - \u003c Dockerfile-vina-[name]\n# To build MGLTools image\ndocker build -t mgltools - \u003c Dockerfile-mgltools\n```\n\n## Run Docker Image\n\n## vina\n\n* Exec commands and mount $PWD to /data\n\n  ```bash\n  docker run -v $PWD:/data --rm ghcr.io/metaphorme/vina:v1.2.5 \\\n        vina --ligand 1iep_ligand.pdbqt --maps 1iep_receptor --scoring ad4 \\\n             --exhaustiveness 32 --out 1iep_ligand_ad4_out.pdbqt\n  ```\n\n​\t\t**Notice:** `$PWD` means the current working directory; `/data` is contained in $PATH.\n\n## vina-python\n\n* Enter the shell and mount $PWD to /data\n\n  ```bash\n  docker run -it -v $PWD:/data --rm ghcr.io/metaphorme/vina-python:v1.2.5\n  ```\n\n  **Notice:** `$PWD` means the current working directory; `/data` is contained in $PATH.\n\n* Commands (For example)\n\n  ```bash\n  # AutoDock Vina\n  vina\n  # AutoDock Vina Python bindings\n  mk_prepare_ligand.py\n  ```\n\n* Software Locations\n\n  ```bash\n  # AutoDock Vina\n  /opt/AutoDock-Vina\n  # miniconda\n  /opt/conda\n  ```\n\n## vina-all\n\n* Enter the shell and mount $PWD to /data\n\n  ```bash\n  docker run -it -v $PWD:/data --rm ghcr.io/metaphorme/vina-all:v1.2.5\n  ```\n\n\t**Notice:** `$PWD` means the current working directory.\n\n* Commands (For example)\n\n  ```bash\n  # AutoDock Vina\n  vina\n  # AutoDock Vina Python bindings\n  mk_prepare_ligand.py\n  # ADFR Suite\n  prepare_receptor\n  autogrid4\n  # Python2\n  pythonsh\n  ```\n\n* Software Locations\n\n  ```bash\n  # AutoDock Vina\n  /opt/AutoDock-Vina\n  # ADFR Suite\n  /opt/adfr\n  # miniconda\n  /opt/conda\n  ```\n\n## MGLTools\n\n**Notice: MGLTools image is working well on macOS, it havn't been tested on other platforms. It may not be able to work directly on Linux, for more info, please [check](https://stackoverflow.com/questions/48546124/what-is-linux-equivalent-of-host-docker-internal).**\n\n* Setup [XQuartz](https://www.xquartz.org/)\n\n* Enable GLX\n\n  ```bash\n  # Run in Terminal\n  defaults write org.macosforge.xquartz.X11 enable_iglx -bool true\n  ```\n\n* Add localhost into access control list (Run every time you restart your computer)\n\n  ```bash\n  # Run in Terminal\n  xhost +localhost\n  ```\n\n* Mount $PWD to /data and Run MGLTools\n\n  ```bash\n  docker run --rm -it -v $PWD:/data -v /tmp/.X11-unix:/tmp/.X11-unix ghcr.io/metaphorme/mgltools\n  ```\n\n**Notice: If the window of AutoDockTools disappeared, open XQuartz -\u003e Windows -\u003e AutoDockTools to turn it up.**\n\n## Contribute\n\nContributions welcome! Please open an issue to discuess at first, fork this repository and submit a pull request.\n\n## Credits\n\n* [AutoDock Vina](https://vina.scripps.edu/)\n\n* [ADFR suite](https://ccsb.scripps.edu/adfr/)\n\n* [Meeko](https://github.com/forlilab/Meeko/blob/develop/LICENSE)\n\n* [AutoDockTools (MGLTools)](https://github.com/users/Metaphorme/packages/container/package/mgltools)\n\n* [P3TERX/Actions-OpenWrt](https://github.com/P3TERX/Actions-OpenWrt)\n\n* [Mac OSX Catalinaに導入したDocker上でAutoDock Toolsを動かす](https://itsuka-naritai.com/2020/10/27/mac-osx-catalina%e3%81%ab%e5%b0%8e%e5%85%a5%e3%81%97%e3%81%9fdocker%e4%b8%8a%e3%81%a7autodock-tools%e3%82%92%e5%8b%95%e3%81%8b%e3%81%99/)\n\n## License\n\n* [AutoDock Vina](https://autodock-vina.readthedocs.io/en/latest/citations.html)\n\n* [ADFR suite Non-Commercial Use](https://ccsb.scripps.edu/adfr/license/)\n\n* [Meeko](https://github.com/forlilab/Meeko/blob/develop/LICENSE)\n\n* [Metaphorme/AutoDock-Vina-Docker](https://github.com/Metaphorme/AutoDock-Vina-Docker/blob/main/LICENSE)\n\n  ```\n  MIT License\n  \n  Copyright (c) 2022 Diazepam\n  \n  Permission is hereby granted, free of charge, to any person obtaining a copy\n  of this software and associated documentation files (the \"Software\"), to deal\n  in the Software without restriction, including without limitation the rights\n  to use, copy, modify, merge, publish, distribute, sublicense, and/or sell\n  copies of the Software, and to permit persons to whom the Software is\n  furnished to do so, subject to the following conditions:\n  \n  The above copyright notice and this permission notice shall be included in all\n  copies or substantial portions of the Software.\n  \n  THE SOFTWARE IS PROVIDED \"AS IS\", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR\n  IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,\n  FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE\n  AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER\n  LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,\n  OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE\n  SOFTWARE.\n  ```\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmetaphorme%2Fautodock-vina-docker","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fmetaphorme%2Fautodock-vina-docker","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmetaphorme%2Fautodock-vina-docker/lists"}