{"id":18766414,"url":"https://github.com/mcs07/homebrew-cheminformatics","last_synced_at":"2025-07-19T10:37:06.408Z","repository":{"id":140476885,"uuid":"12001266","full_name":"mcs07/homebrew-cheminformatics","owner":"mcs07","description":"Cheminformatics formulae for the Homebrew package manager","archived":false,"fork":false,"pushed_at":"2018-03-30T21:23:13.000Z","size":175,"stargazers_count":20,"open_issues_count":5,"forks_count":5,"subscribers_count":5,"default_branch":"master","last_synced_at":"2025-04-13T05:40:38.188Z","etag":null,"topics":["cheminformatics","formulae","homebrew","packages","ruby","science"],"latest_commit_sha":null,"homepage":null,"language":"Ruby","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/mcs07.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,"governance":null,"roadmap":null,"authors":null,"dei":null,"publiccode":null,"codemeta":null}},"created_at":"2013-08-09T13:17:33.000Z","updated_at":"2023-12-07T07:55:17.000Z","dependencies_parsed_at":null,"dependency_job_id":"4a72c20c-4129-450f-bf09-38944fe6e868","html_url":"https://github.com/mcs07/homebrew-cheminformatics","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/mcs07/homebrew-cheminformatics","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/mcs07%2Fhomebrew-cheminformatics","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/mcs07%2Fhomebrew-cheminformatics/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/mcs07%2Fhomebrew-cheminformatics/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/mcs07%2Fhomebrew-cheminformatics/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/mcs07","download_url":"https://codeload.github.com/mcs07/homebrew-cheminformatics/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/mcs07%2Fhomebrew-cheminformatics/sbom","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":265918512,"owners_count":23849173,"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","formulae","homebrew","packages","ruby","science"],"created_at":"2024-11-07T18:40:44.620Z","updated_at":"2025-07-19T10:37:06.370Z","avatar_url":"https://github.com/mcs07.png","language":"Ruby","funding_links":[],"categories":[],"sub_categories":[],"readme":"# homebrew-cheminformatics [![Build Status](http://img.shields.io/travis/mcs07/homebrew-cheminformatics/master.svg?style=flat)](https://travis-ci.org/mcs07/homebrew-cheminformatics)\n\nCheminformatics formulae for the Homebrew package manager.\n\n## Instructions\n\nHomebrew must be installed:\n\n    ruby -e \"$(curl -fsSL https://raw.github.com/Homebrew/homebrew/go/install)\"\n    brew update\n    brew doctor\n    \nAdd this cheminformatics tap:\n\n    brew tap mcs07/cheminformatics\n    \nInstall what you want:\n\n    brew install cdk\n    brew install filter-it\n    brew install helium\n    brew install indigo\n    brew install inchi\n    brew install opsin\n    brew install osra\n    brew install rdkit\n    ...\n\nLook in the [Formula directory](https://github.com/mcs07/homebrew-cheminformatics/tree/master/Formula) for a full list of what is available.\n\n## Options\n\nUse `brew info` to see information and all the available options for a formula:\n\n    brew info rdkit\n    \nMost options are to enable optional features that have extra dependencies or to include additional language bindings for Python and Java.\n\nFor many formulae, there is also a `--HEAD` option to install the latest cutting edge development master.\n\n## Open Babel\n\nThere is already an Open Babel formula in the main homebrew repository. To use the formula in this tap, you will need to specify the full path:\n    \n    brew install mcs07/cheminformatics/open-babel\n\nThe formulae are very similar. The main difference is that the formula in this tap installs Open Babel in a way that won't clash with other tools that also depend on the InChI library.\n\n## RDKit and Python 3\n\nRDKit can be built to work with either Python 2 or Python 3, but not both simultaneously. The default is Python 2. For Python 3 support, use the `--with-python3` option.\n\nRDKit can have trouble finding the correct boost-python3 libraries. If you get errors installing RDKit, consider installing boost-python without support for python 2:\n    \n    brew install boost-python --without-python --with-python3\n    brew install rdkit --HEAD --with-python3\n\n## RDKit and virtualenvs\n\nRDKit does not play nice with virtual environments. Running `brew install rdkit` while inside a virtualenv tends not to work properly. To install RDKit in a a virtual environment:\n\n- Run brew install rdkit outside a virtualenv. This will install everything to /usr/local/Cellar/rdkit, and RDKit should work in your main python install outside a virtualenv.\n- Copy the contents of `/usr/local/Cellar/rdkit/20XX.XX.X/lib/python2.7/site-packages` to `~/.virtualenvs/\u003cenv\u003e/lib/python2.7/site-packages`. RDKit should then work within that virtualenv.\n\nEvery time you update RDKit or python, you will probably have to repeat this process. Not great, but it works.\n\n## Feedback and requests\n\nPlease add any requests for a new formula or bug reports to the [Github issue tracker](https://github.com/mcs07/homebrew-cheminformatics/issues). Alternatively, email me at m.swain@me.com.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmcs07%2Fhomebrew-cheminformatics","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fmcs07%2Fhomebrew-cheminformatics","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmcs07%2Fhomebrew-cheminformatics/lists"}