{"id":18766421,"url":"https://github.com/mcs07/mongodb-chemistry","last_synced_at":"2025-04-13T05:33:58.497Z","repository":{"id":17645070,"uuid":"20449543","full_name":"mcs07/mongodb-chemistry","owner":"mcs07","description":"Ideas for chemical similarity searches in MongoDB.","archived":false,"fork":false,"pushed_at":"2015-02-08T18:42:04.000Z","size":980,"stargazers_count":26,"open_issues_count":0,"forks_count":9,"subscribers_count":6,"default_branch":"master","last_synced_at":"2025-03-26T22:21:33.233Z","etag":null,"topics":["cheminformatics","chemistry","mongodb","python","search","similarity"],"latest_commit_sha":null,"homepage":"http://blog.matt-swain.com/post/87093745652/chemical-similarity-search-in-mongodb","language":"Python","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}},"created_at":"2014-06-03T16:04:37.000Z","updated_at":"2024-11-06T19:43:03.000Z","dependencies_parsed_at":"2022-09-23T23:51:46.126Z","dependency_job_id":null,"html_url":"https://github.com/mcs07/mongodb-chemistry","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/mcs07%2Fmongodb-chemistry","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/mcs07%2Fmongodb-chemistry/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/mcs07%2Fmongodb-chemistry/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/mcs07%2Fmongodb-chemistry/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/mcs07","download_url":"https://codeload.github.com/mcs07/mongodb-chemistry/tar.gz/refs/heads/master","host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":248670521,"owners_count":21142896,"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","chemistry","mongodb","python","search","similarity"],"created_at":"2024-11-07T18:40:45.555Z","updated_at":"2025-04-13T05:33:54.480Z","avatar_url":"https://github.com/mcs07.png","language":"Python","funding_links":[],"categories":[],"sub_categories":[],"readme":"# MongoDB Chemistry\n\nChemical similarity search implementation in MongoDB, with performance analysis.\n\nSee [this blog post](http://blog.matt-swain.com/post/87093745652/chemical-similarity-search-in-mongodb) for more information.\n\nSee also:\n\n- [Presentation slides](https://speakerdeck.com/mcs07/chemical-structure-handling-in-mongodb)\n- [Blog post by Rajarshi Guha](http://blog.rguha.net/?p=1261)\n- [Blog post by Davy Suvee](http://datablend.be/?p=254) ([part 2](http://datablend.be/?p=256), [part 3](http://datablend.be/?p=265))\n\n\n## Installation\n\n### Mac OS X\n\n    brew install rdkit mongodb\n    pip install git+https://github.com/mcs07/mongodb-chemistry.git\n    \n### Ubuntu\n\nSee [scripts/bootstrap.sh](https://github.com/mcs07/mongodb-chemistry/blob/master/scripts/bootstrap.sh).\n\n## Usage\n\nA simple example:\n\n    mchem load mymols.sdf\n    mchem addfp\n    mchem countfp\n    mchem similar O=C(Oc1ccccc1C(=O)O)C\n\nSee [scripts/chembl.sh](https://github.com/mcs07/mongodb-chemistry/blob/master/scripts/chembl.sh) for a more detailed example.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmcs07%2Fmongodb-chemistry","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fmcs07%2Fmongodb-chemistry","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fmcs07%2Fmongodb-chemistry/lists"}