{"id":21721447,"url":"https://github.com/informaticsmatters/docker-vina","last_synced_at":"2026-05-15T13:05:00.911Z","repository":{"id":194273100,"uuid":"619137566","full_name":"InformaticsMatters/docker-vina","owner":"InformaticsMatters","description":null,"archived":false,"fork":false,"pushed_at":"2025-11-26T12:53:38.000Z","size":1816,"stargazers_count":0,"open_issues_count":0,"forks_count":0,"subscribers_count":1,"default_branch":"master","last_synced_at":"2025-11-29T03:25:01.089Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"Python","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":null,"status":null,"scm":"git","pull_requests_enabled":true,"icon_url":"https://github.com/InformaticsMatters.png","metadata":{"files":{"readme":"README.md","changelog":null,"contributing":null,"funding":null,"license":null,"code_of_conduct":null,"threat_model":null,"audit":null,"citation":null,"codeowners":null,"security":null,"support":null,"governance":null}},"created_at":"2023-03-26T11:38:02.000Z","updated_at":"2025-11-26T15:30:55.000Z","dependencies_parsed_at":"2023-09-12T17:32:06.094Z","dependency_job_id":null,"html_url":"https://github.com/InformaticsMatters/docker-vina","commit_stats":null,"previous_names":["informaticsmatters/docker-vina"],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/InformaticsMatters/docker-vina","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/InformaticsMatters%2Fdocker-vina","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/InformaticsMatters%2Fdocker-vina/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/InformaticsMatters%2Fdocker-vina/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/InformaticsMatters%2Fdocker-vina/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/InformaticsMatters","download_url":"https://codeload.github.com/InformaticsMatters/docker-vina/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/InformaticsMatters%2Fdocker-vina/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":33067488,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-05-15T11:35:32.926Z","status":"ssl_error","status_checked_at":"2026-05-15T11:35:31.362Z","response_time":103,"last_error":"SSL_connect returned=1 errno=0 peeraddr=140.82.121.5:443 state=error: unexpected eof while reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"can_crawl_api":true,"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":[],"created_at":"2024-11-26T02:16:55.901Z","updated_at":"2026-05-15T13:05:00.888Z","avatar_url":"https://github.com/InformaticsMatters.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# Docker container image for Autodock VINA\n\nThis image is for Autodock VINA version 1.2, including the new Python bindings.\n\nSee [here](https://autodock-vina.readthedocs.io/en/latest/index.html) for more details on VINA.\n\nThe image contains small example data in the /data direectory. To test it all works try this:\n\n```\n$ docker run -it --rm -w /data informaticsmatters/vina:latest python first_example.py\nComputing Vina grid ... done.\nScore before minimization: -12.513 (kcal/mol)\nPerforming local search ... done.\nScore after minimization : -13.249 (kcal/mol)\nPerforming docking (random seed: -982848921) ... \n0%   10   20   30   40   50   60   70   80   90   100%\n|----|----|----|----|----|----|----|----|----|----|\n***************************************************\n\nmode |   affinity | dist from best mode\n     | (kcal/mol) | rmsd l.b.| rmsd u.b.\n-----+------------+----------+----------\n   1       -13.11          0          0\n   2       -11.14      3.039      12.42\n   3       -10.93      3.926      12.27\n   4       -10.54      2.584      12.62\n   5       -10.47      1.427      2.074\n   6        -10.3      3.258      12.13\n   7       -9.844      1.752      13.63\n   8       -9.761      3.519      12.31\n   9       -9.499      2.787       12.6\n  10       -9.366      2.416      13.96\n  11       -9.325      1.588      2.662\n  12       -8.838       3.95      12.63\n  13       -8.613      3.916      12.97\n  14       -8.581      1.785      13.37\n  15       -8.367      4.092      6.596\n  16       -8.327      4.062      12.65\n  17       -8.218      2.385      4.233\n  18       -8.013      1.879      4.093\n  19       -7.759       3.32      6.313\n  20       -7.696      7.369      12.46\n```\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Finformaticsmatters%2Fdocker-vina","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Finformaticsmatters%2Fdocker-vina","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Finformaticsmatters%2Fdocker-vina/lists"}