{"id":32178337,"url":"https://github.com/choderalab/yank","last_synced_at":"2025-10-21T20:53:42.274Z","repository":{"id":11349456,"uuid":"13779937","full_name":"choderalab/yank","owner":"choderalab","description":"An open, extensible Python framework for GPU-accelerated alchemical free energy calculations.","archived":false,"fork":false,"pushed_at":"2023-07-06T21:24:34.000Z","size":47489,"stargazers_count":187,"open_issues_count":248,"forks_count":72,"subscribers_count":23,"default_branch":"master","last_synced_at":"2025-10-21T20:53:30.856Z","etag":null,"topics":["alchemical","alchemical-free-energy-calculations","drug-discovery","free-energy","free-energy-perturbation","molecular-dynamics","molecular-dynamics-simulation","mskcc","openmm","python"],"latest_commit_sha":null,"homepage":"http://getyank.org","language":"Python","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/choderalab.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}},"created_at":"2013-10-22T17:01:36.000Z","updated_at":"2025-09-08T01:31:27.000Z","dependencies_parsed_at":"2024-01-13T12:52:42.266Z","dependency_job_id":"b08cc6bb-0d52-4679-b3c4-d9cbfd8bd977","html_url":"https://github.com/choderalab/yank","commit_stats":{"total_commits":2496,"total_committers":29,"mean_commits":86.06896551724138,"dds":0.624599358974359,"last_synced_commit":"c06059045bcf86d610f2e39c6db3944994b9f392"},"previous_names":[],"tags_count":47,"template":false,"template_full_name":null,"purl":"pkg:github/choderalab/yank","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/choderalab%2Fyank","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/choderalab%2Fyank/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/choderalab%2Fyank/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/choderalab%2Fyank/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/choderalab","download_url":"https://codeload.github.com/choderalab/yank/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/choderalab%2Fyank/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":280333496,"owners_count":26312845,"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","status":"online","status_checked_at":"2025-10-21T02:00:06.614Z","response_time":58,"last_error":null,"robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":true,"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":["alchemical","alchemical-free-energy-calculations","drug-discovery","free-energy","free-energy-perturbation","molecular-dynamics","molecular-dynamics-simulation","mskcc","openmm","python"],"created_at":"2025-10-21T20:53:38.551Z","updated_at":"2025-10-21T20:53:42.269Z","avatar_url":"https://github.com/choderalab.png","language":"Python","funding_links":[],"categories":["Simulations"],"sub_categories":[],"readme":"[![GH Actions Status](https://github.com/choderalab/perses/workflows/CI/badge.svg)](https://github.com/choderalab/perses/actions?query=branch%3Amaster)\n[![Travis Build Status](https://travis-ci.org/choderalab/yank.png)](https://travis-ci.org/choderalab/yank)\n[![Anaconda Cloud Badge](https://anaconda.org/omnia/yank/badges/version.svg)](https://anaconda.org/omnia/yank)\n[![Anaconda Cloud Downloads](https://anaconda.org/omnia/yank/badges/downloads.svg)](https://anaconda.org/omnia/yank)\n[![DOI](https://zenodo.org/badge/13779937.svg)](https://zenodo.org/badge/latestdoi/13779937)\n[![CodeClimate](https://codeclimate.com/github/choderalab/yank/badges/gpa.svg)](https://codeclimate.com/github/choderalab/yank/)\n\nYANK\n====\n\nAn open, extensible Python framework for GPU-accelerated alchemical free energy calculations\n\nDocumentation\n-------------\n\nDocumentation, tutorials, and best practices can be found at [getyank.org](http://getyank.org).\n\nGetting Started\n---------------\nSee the [Quickstart instructions](http://getyank.org/latest/quickstart.html).\n\nExamples\n--------\n\nExamples are available in the [`yank-examples` repository](http://github.com/choderalab/yank-examples):\n```bash\ngit clone https://github.com/choderalab/yank-examples.git\n```\n\nMaintainers\n-----------\n\n* Andrea Rizzi `\u003candrea.rizzi@choderalab.org\u003e` (WCMC)\n* Hannah Bruce Macdonald `\u003channah.brucemacdonald\u003e` (MSKCC)\n* John D. Chodera `\u003cjohn.chodera@choderalab.org\u003e` (MSKCC)\n* Levi N. Naden `\u003clevi.naden@choderalab.org\u003e` (MSKCC)\n\nContributors\n------------\n* Kim Branson (Stanford)\n* Kyle A. Beauchamp (MSKCC)\n* Peter M. Eastman (Stanford)\n* Mark Friedrichs (Stanford)\n* Imran Haque (Stanford)\n* Patrick B. Grinaway (MSKCC)\n* Christoph Klein (University of Virginia)\n* Rosa Luirink (VU Amsterdam)\n* Daniel L. Parton (MSKCC)\n* Randy Radmer (Stanford)\n* Arien Sebastian Rustenburg (MSKCC)\n* Michael Shirts (University of Colorado Boulder)\n* Kai Wang (University of Virginia)\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fchoderalab%2Fyank","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fchoderalab%2Fyank","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fchoderalab%2Fyank/lists"}