{"id":18595463,"url":"https://github.com/ericjang/dockjs","last_synced_at":"2025-10-05T04:25:52.387Z","repository":{"id":3406965,"uuid":"4457155","full_name":"ericjang/DockJS","owner":"ericjang","description":"Molecular Docking framework built on top of ChemJS","archived":false,"fork":false,"pushed_at":"2012-08-02T15:57:12.000Z","size":96,"stargazers_count":1,"open_issues_count":0,"forks_count":0,"subscribers_count":3,"default_branch":"master","last_synced_at":"2024-12-26T20:42:54.360Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"JavaScript","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/ericjang.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}},"created_at":"2012-05-26T19:09:45.000Z","updated_at":"2014-03-28T03:04:22.000Z","dependencies_parsed_at":"2022-09-05T14:10:36.570Z","dependency_job_id":null,"html_url":"https://github.com/ericjang/DockJS","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/ericjang%2FDockJS","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ericjang%2FDockJS/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ericjang%2FDockJS/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/ericjang%2FDockJS/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/ericjang","download_url":"https://codeload.github.com/ericjang/DockJS/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":239379322,"owners_count":19628684,"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":[],"created_at":"2024-11-07T01:19:47.384Z","updated_at":"2025-10-05T04:25:47.327Z","avatar_url":"https://github.com/ericjang.png","language":"JavaScript","funding_links":[],"categories":[],"sub_categories":[],"readme":"# DockJS\n\nDockJS is the underlying code for the next revision of the Social Docking project.\n\nDockJS is currently a work in progress and development will commence after the ChemJS project has been finished.\n\n## Features\n- GPU computing via WebCL\n- Works in embedded HTML, HTML5 Web Workers, NodeJS\n\n## Usage\n\nStep 1: Download the source library (full or minified)\n```bash\ngit clone git://github.com/ericjang/DockJS\n```\n\nStep 2: Include the source script in your html, your WebWorker, or NodeJS application. Make sure that GraphJS and ChemJS (dependencies) are imported beforehand.\n\n```html\n\u003cscript src=\"GraphJS.js\"\u003e\u003c/script\u003e\n\u003cscript src=\"ChemJS.js\"\u003e\u003c/script\u003e\n\u003cscript src=\"DockJS.js\"\u003e\u003c/script\u003e\n```\n\nStep 3: Set up simulation\n```JavaScript\n\nvar docking_job = new DockJS.simulation({\n\t'ligandOptions': { molecule : caffeine },\n\t'targetOptions': { molecule: adenosineReceptor },\n});\n\n```\nStep 4: Run the simulation!\n```JavaScript\n\nvar result = docking_job.start(); //returns a 'result' object\n\n/**\nresult;\n\n{\n\t'status':'completed',//'aborted'\n\t'optimal ligand pose': {\n\t\tligand : Molecule Obj,//ligand molecule with optimal atom positions\n\t\treceptor : Molecule Obj//receptor molecule with optimal atom positions\n\t}\n\t'score':-1000,//in kJ/mol\n\t'simulationTime': Time difference\n}\n*/\n\n```\n\n## API\n\nDockJS is designed in a modular fashion, enabling scientists to implement their own algorithms \u0026 extend DockJS with minimal effort. \n\n### Simulations and Experiments\n\nIn DockJS, a 'simulation' is the simulated interaction between ONE ligand and ONE receptor. An 'experiment' consists of multiple simulations.\n\nSee the ChemJS framework on how chemicals are represented.","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fericjang%2Fdockjs","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fericjang%2Fdockjs","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fericjang%2Fdockjs/lists"}