{"id":24446229,"url":"https://github.com/torchmd/torchmd-cg","last_synced_at":"2025-12-25T15:30:30.736Z","repository":{"id":44617215,"uuid":"297923506","full_name":"torchmd/torchmd-cg","owner":"torchmd","description":"Example  to fit parameters and run CG simulations using TorchMD and Schnet","archived":false,"fork":false,"pushed_at":"2022-02-04T11:59:39.000Z","size":2767,"stargazers_count":42,"open_issues_count":9,"forks_count":10,"subscribers_count":7,"default_branch":"master","last_synced_at":"2025-01-20T23:49:10.353Z","etag":null,"topics":["coarse-grained-molecular-dynamics","machine-learning","protein-folding","pytorch"],"latest_commit_sha":null,"homepage":"http://torchmd.org","language":"Jupyter Notebook","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/torchmd.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}},"created_at":"2020-09-23T09:44:32.000Z","updated_at":"2024-08-08T07:41:02.000Z","dependencies_parsed_at":"2022-09-25T00:33:57.108Z","dependency_job_id":null,"html_url":"https://github.com/torchmd/torchmd-cg","commit_stats":null,"previous_names":[],"tags_count":2,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/torchmd%2Ftorchmd-cg","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/torchmd%2Ftorchmd-cg/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/torchmd%2Ftorchmd-cg/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/torchmd%2Ftorchmd-cg/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/torchmd","download_url":"https://codeload.github.com/torchmd/torchmd-cg/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":235530546,"owners_count":19004829,"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":["coarse-grained-molecular-dynamics","machine-learning","protein-folding","pytorch"],"created_at":"2025-01-20T23:46:59.068Z","updated_at":"2025-10-06T13:31:50.487Z","avatar_url":"https://github.com/torchmd.png","language":"Jupyter Notebook","funding_links":[],"categories":[],"sub_categories":[],"readme":"# torchmd-cg\n\n## Installation\n\n```\nconda create -n torchmd_cg\nconda activate torchmd_cg\nconda install pytorch torchvision cudatoolkit=10.1 -c pytorch\nconda install pyyaml ipython scikit-learn tqdm\npip install pytorch-lightning\npip install torchmd-cg\n```\n\n## Usage\n\n```\npip install moleculekit\nconda install seaborn pandas jupyter\n```\nCheck the jupyter notebook in the `tutorial` folder\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftorchmd%2Ftorchmd-cg","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Ftorchmd%2Ftorchmd-cg","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Ftorchmd%2Ftorchmd-cg/lists"}