{"id":18766444,"url":"https://github.com/mcs07/docker-rdkit","last_synced_at":"2025-07-08T04:03:56.409Z","repository":{"id":140476828,"uuid":"140899244","full_name":"mcs07/docker-rdkit","owner":"mcs07","description":"RDKit Docker images","archived":false,"fork":false,"pushed_at":"2022-07-06T15:21:46.000Z","size":8,"stargazers_count":19,"open_issues_count":2,"forks_count":11,"subscribers_count":2,"default_branch":"master","last_synced_at":"2025-04-13T05:40:43.650Z","etag":null,"topics":["cheminformatics","docker-image","rdkit"],"latest_commit_sha":null,"homepage":"https://hub.docker.com/r/mcs07/rdkit/","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/mcs07.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":"2018-07-13T22:51:20.000Z","updated_at":"2024-12-04T09:50:35.000Z","dependencies_parsed_at":null,"dependency_job_id":"42a27939-4624-4a67-b06e-84eb0ae76028","html_url":"https://github.com/mcs07/docker-rdkit","commit_stats":null,"previous_names":[],"tags_count":6,"template":false,"template_full_name":null,"purl":"pkg:github/mcs07/docker-rdkit","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/mcs07%2Fdocker-rdkit","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/mcs07%2Fdocker-rdkit/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/mcs07%2Fdocker-rdkit/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/mcs07%2Fdocker-rdkit/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/mcs07","download_url":"https://codeload.github.com/mcs07/docker-rdkit/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/mcs07%2Fdocker-rdkit/sbom","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":264192201,"owners_count":23570731,"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":["cheminformatics","docker-image","rdkit"],"created_at":"2024-11-07T18:40:50.236Z","updated_at":"2025-07-08T04:03:56.373Z","avatar_url":"https://github.com/mcs07.png","language":"Dockerfile","funding_links":[],"categories":[],"sub_categories":[],"readme":"# RDKit Docker Image\n\n[RDKit](https://github.com/rdkit/rdkit) is a collection of cheminformatics and machine-learning software written in C++ and Python.\n\nThis Docker image provides a Debian distribution with Python 3 and all other dependencies installed via the Debian package manager. RDKit is compiled from source.\n\nThis Docker image is designed to provide a lightweight RDKit installation, without any unnecessary build tools or package management infrastructure in the final image. Other images may inherit from it, or use it as an earlier stage in a multi-stage build process. See the [mcs07/postgres-rdkit](https://github.com/mcs07/docker-postgres-rdkit) image for an example of this.\n\nFor a more complete environment that is easier to work with but results in a larger image, you may be better served by using a [miniconda](https://hub.docker.com/r/continuumio/miniconda3/) image and using `conda install` to add RDKit and other dependencies.\n\n## Running\n\nRun `rdkit` container with an interactive shell:\n\n    docker run -it --rm mcs07/rdkit:latest /bin/bash\n\nOr a python interpreter:\n\n    docker run -it --rm mcs07/rdkit:latest python3\n\n## Building\n\nA multi-stage docker build is used to produce a lightweight production image without all the build dependencies. To build, run:\n\n    docker build -t rdkit .\n\n## Related Projects\n\n- https://github.com/InformaticsMatters/docker-rdkit\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmcs07%2Fdocker-rdkit","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fmcs07%2Fdocker-rdkit","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmcs07%2Fdocker-rdkit/lists"}