{"id":19858089,"url":"https://github.com/ivanbuccella/sf2bio","last_synced_at":"2026-05-01T08:31:15.412Z","repository":{"id":111720873,"uuid":"585522189","full_name":"IvanBuccella/SF2Bio","owner":"IvanBuccella","description":"Deep reinforcement learning for de novo drug design: a ReLeaSe method execution on a Docker Environment","archived":false,"fork":false,"pushed_at":"2023-01-12T15:29:43.000Z","size":16830,"stargazers_count":0,"open_issues_count":0,"forks_count":0,"subscribers_count":1,"default_branch":"main","last_synced_at":"2025-07-03T15:13:23.070Z","etag":null,"topics":["cuda","deep-learning","deep-reinforcement-learning","docker","docker-compose","machine-learning","nvidia-cuda","nvidia-docker","reinforcement-learning","release","release-method"],"latest_commit_sha":null,"homepage":"","language":"Dockerfile","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/IvanBuccella.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":"2023-01-05T11:41:02.000Z","updated_at":"2023-01-18T16:49:21.000Z","dependencies_parsed_at":null,"dependency_job_id":"738c585c-054e-40c6-b568-d65a7d8db642","html_url":"https://github.com/IvanBuccella/SF2Bio","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/IvanBuccella/SF2Bio","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/IvanBuccella%2FSF2Bio","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/IvanBuccella%2FSF2Bio/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/IvanBuccella%2FSF2Bio/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/IvanBuccella%2FSF2Bio/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/IvanBuccella","download_url":"https://codeload.github.com/IvanBuccella/SF2Bio/tar.gz/refs/heads/main","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/IvanBuccella%2FSF2Bio/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":32490810,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-04-30T13:12:12.517Z","status":"online","status_checked_at":"2026-05-01T02:00:05.856Z","response_time":64,"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":["cuda","deep-learning","deep-reinforcement-learning","docker","docker-compose","machine-learning","nvidia-cuda","nvidia-docker","reinforcement-learning","release","release-method"],"created_at":"2024-11-12T14:21:18.080Z","updated_at":"2026-05-01T08:31:15.396Z","avatar_url":"https://github.com/IvanBuccella.png","language":"Dockerfile","funding_links":[],"categories":[],"sub_categories":[],"readme":"# Deep reinforcement learning for de novo drug design: a ReLeaSe method execution on a Docker Environment\n\n## Citation\n\nThis work runs the developed [ReLeaSE](https://github.com/isayev/ReLeaSE/) method on a Docker Environment. Further details about the method can be found in this paper: Mariya Popova, Olexandr Isayev, Alexander Tropsha. _Deep Reinforcement Learning for de-novo Drug Design_. Science Advances, 2018, Vol. 4, no. 7, eaap7885. DOI: [10.1126/sciadv.aap7885](http://dx.doi.org/10.1126/sciadv.aap7885)\n\n## Tutorial Structure\n\n- **[Installation](#installation)**\n  - **[Prerequisites](#prerequisites)**\n  - **[Repository](#repository)**\n  - **[Environment Variables](#environment-variables)**\n  - **[Build](#build)**\n  - **[Run Docker Services](#run-docker-services)**\n\n## Installation\n\n### Prerequisites\n\n- Linux OS or WSL 2 on a Windows 10 (or higher) machine. If you use WSL 2, follow the [official guide](https://docs.nvidia.com/cuda/wsl-user-guide/index.html#getting-started-with-cuda-on-wsl).\n- A Modern NVIDIA GPU, compatible with [CUDA 11.3](https://developer.nvidia.com/cuda-11.3.0-download-archive).\n- Docker and Docker Compose (Application containers engine). Install it from [here](https://www.docker.com).\n- The Docker GPU Support enabled on the machine; check it out [here](https://docs.docker.com/compose/gpu-support/).\n- The Nvidia Container Toolkit. Install it from [here](https://docs.nvidia.com/datacenter/cloud-native/container-toolkit/install-guide.html#install-guide).\n\nNote that you do not need to install the CUDA Toolkit on the host system.\n\nNote that you have to install the NVIDIA drivers on your system.\n\n### Repository\n\nClone the repository:\n\n```sh\n$ git clone https://github.com/IvanBuccella/SF2Bio\n$ cd docker\n```\n\n### Environment Variables\n\nSet your own environment variables (the jupyter notebook port) by using the `.env-sample` file. You can just duplicate and rename it in `.env`.\n\n### Build\n\nBuild the local environment with Docker:\n\n```sh\n$ docker-compose build\n```\n\n### Run Docker Services\n\n```sh\n$ docker-compose up\n```\n\n### Enjoy :-)\n\nYou can execute an example that uses method by visiting the `http://localhost:${HTTP_PORT}/LogP_optimization_demo.ipynb ` URL.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fivanbuccella%2Fsf2bio","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fivanbuccella%2Fsf2bio","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fivanbuccella%2Fsf2bio/lists"}