{"id":21721413,"url":"https://github.com/informaticsmatters/rdkit","last_synced_at":"2025-10-13T21:05:14.999Z","repository":{"id":80605343,"uuid":"41271203","full_name":"InformaticsMatters/rdkit","owner":"InformaticsMatters","description":"RDkit build","archived":false,"fork":false,"pushed_at":"2018-08-23T12:27:17.000Z","size":34,"stargazers_count":4,"open_issues_count":0,"forks_count":0,"subscribers_count":2,"default_branch":"master","last_synced_at":"2025-03-20T21:48:50.875Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"Dockerfile","has_issues":true,"has_wiki":null,"has_pages":null,"mirror_url":null,"source_name":null,"license":"apache-2.0","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":"license.txt","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":"2015-08-23T23:08:47.000Z","updated_at":"2021-04-14T11:39:50.000Z","dependencies_parsed_at":"2023-07-24T21:16:40.705Z","dependency_job_id":null,"html_url":"https://github.com/InformaticsMatters/rdkit","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/InformaticsMatters/rdkit","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/InformaticsMatters%2Frdkit","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/InformaticsMatters%2Frdkit/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/InformaticsMatters%2Frdkit/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/InformaticsMatters%2Frdkit/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/InformaticsMatters","download_url":"https://codeload.github.com/InformaticsMatters/rdkit/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/InformaticsMatters%2Frdkit/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":279017015,"owners_count":26085949,"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":"2025-10-13T02:00:06.723Z","response_time":61,"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":[],"created_at":"2024-11-26T02:16:43.664Z","updated_at":"2025-10-13T21:05:14.977Z","avatar_url":"https://github.com/InformaticsMatters.png","language":"Dockerfile","funding_links":[],"categories":[],"sub_categories":[],"readme":"# Dockerfile for building RDKit\n\nThese images are created by doing a full RDKit build within the container.\nAs such they contain a lot of packages and are large in size and are NOT suitable for production hosting\nof services. Only use them if you need to have the entire RDKit build infrastructure in place.\n\nFor production hosting you should instead use our second generation images that are hosted in this\n[GitHub repo](https://github.com/InformaticsMatters/docker-rdkit).\nThe thinking behind this is described in our [blog](https://www.informaticsmatters.com/category/containers/index.html).\n \n\n## Branches and tags\n\n* `master` - build from current RDKit master branch\n* `Release_2015_03_1` - build from the Release_2015_03_1 release tag\n* `Release_2015_09_2` - build from the Release_2015_09_2 release tag\n* `Release_2016_03_1` - build from the Release_2016_03_1 release tag\n* `Release_2016_09_2` - build from the Release_2016_09_2 release tag\n* `Release_2017_03_1` - build from the Release_2017_03_1 release tag\n* `Release_2017_03_3` - build from the Release_2017_03_3 release tag\n* `Release_2017_09_1` - build from the Release_2017_09_1 release tag\n* `Release_2018_03_4` - build from the Release_2018_03_4 release tag\n\n\nGitHub repo for RDKit is [here](https://github.com/rdkit/rdkit).\nGitHub repo for this project is [here](https://github.com/InformaticsMatters/rdkit)\n\n## Build and run\nCreate and run the docker image like this:\n\n`docker build .`\n`docker run -it --rm \u003ccontainer id\u003e bash`\n\nOr alternatively use the pre-built image on [Dockerhub](https://hub.docker.com/r/informaticsmatters/rdkit/)\n\n`docker pull informaticsmatters/rdkit`\n`docker run -it --rm informaticsmatters/rdkit bash`\n\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Finformaticsmatters%2Frdkit","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Finformaticsmatters%2Frdkit","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Finformaticsmatters%2Frdkit/lists"}