{"id":18765302,"url":"https://github.com/openbabel/test-set","last_synced_at":"2026-01-25T12:31:28.324Z","repository":{"id":3705751,"uuid":"4777157","full_name":"openbabel/test-set","owner":"openbabel","description":"Open Babel test files","archived":false,"fork":false,"pushed_at":"2016-02-22T18:35:17.000Z","size":32450,"stargazers_count":2,"open_issues_count":0,"forks_count":1,"subscribers_count":2,"default_branch":"master","last_synced_at":"2025-05-20T20:38:35.101Z","etag":null,"topics":[],"latest_commit_sha":null,"homepage":null,"language":"TeX","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/openbabel.png","metadata":{"files":{"readme":"README","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}},"created_at":"2012-06-25T02:37:54.000Z","updated_at":"2024-05-17T16:40:25.000Z","dependencies_parsed_at":"2022-08-06T14:15:20.004Z","dependency_job_id":null,"html_url":"https://github.com/openbabel/test-set","commit_stats":null,"previous_names":[],"tags_count":0,"template":false,"template_full_name":null,"purl":"pkg:github/openbabel/test-set","repository_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/openbabel%2Ftest-set","tags_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/openbabel%2Ftest-set/tags","releases_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/openbabel%2Ftest-set/releases","manifests_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/openbabel%2Ftest-set/manifests","owner_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/owners/openbabel","download_url":"https://codeload.github.com/openbabel/test-set/tar.gz/refs/heads/master","sbom_url":"https://repos.ecosyste.ms/api/v1/hosts/GitHub/repositories/openbabel%2Ftest-set/sbom","scorecard":null,"host":{"name":"GitHub","url":"https://github.com","kind":"github","repositories_count":286080680,"owners_count":28752966,"icon_url":"https://github.com/github.png","version":null,"created_at":"2022-05-30T11:31:42.601Z","updated_at":"2026-01-25T10:25:12.305Z","status":"ssl_error","status_checked_at":"2026-01-25T10:25:11.933Z","response_time":113,"last_error":"SSL_connect returned=1 errno=0 peeraddr=140.82.121.5:443 state=error: unexpected eof while reading","robots_txt_status":"success","robots_txt_updated_at":"2025-07-24T06:49:26.215Z","robots_txt_url":"https://github.com/robots.txt","online":false,"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":"2024-11-07T18:33:31.234Z","updated_at":"2026-01-25T12:31:28.302Z","avatar_url":"https://github.com/openbabel.png","language":"TeX","readme":"Open Babel Test Suite: 2005-06-01\n---------------------------------\n\nThis repositry is an open resource for the purposes of test molecules,\nscripts and results in various chemical file formats.\nFor more information, check: \u003chttp://openbabel.sourceforge.net/repository/\u003e\n\nMany file formats have formal specifications (e.g., CML or PDB) but\nrealistically, such specifications evolve, many files are passed\naround which do not adhere to these specifications, and without\nexample reference files, the details of file format specifications are\nnot always clear.\n\nImportantly these files can be used for testing import/export routines\nin many chemical programs, not just Open Babel. By providing such a\nresource, we hope that developers of chemical software will minimize\nbugs when translating chemical and molecular data between different\nfile formats and different representations. Additionally, we hope to\nencourage the community of chemical software developers to support\nopen, well-defined file formats to facilitate interconversion and\ncollaboration in the chemical sciences.\n\nThe molecules may or may not have different copyrights than the entire\nOpen Babel distribution. As such, we will distribute them\nseparately -- they may be distributed freely but are not \"open source\"\nor \"free software\" or distributed under the Open Babel GNU GPL.\n\nThe organization of this directory may change over time and there will\neventually be additional documentation on the origins of all test files\nand documentation on running the various regression tests.\n\n* original/     The test molecules themselves.\n\t\t(See original/README for more info.)\n* nonstandard/  Test molecules that do not necessarily meet published standards\n\t\t(e.g., PDB files, MDL Molfiles, CML ...\n\t\t See nonstandard/README for more info.)\n* invalid/\tCompletely invalid files, which should be rejected.\n\t\t(See invalid/README for more info.)\n* files/\tDirectory for result files created by running the\n\t\ttests (subdirectories for: file-format/files)\n* others/       Files not currently part of the \"canonical\" test set.\n* scripts/\tScripts for running the Open Babel test set.\n* test.sh\tThe main Open Babel test set harness.\n* results-DATE.txt\tResult files organized by the date run.\n\t\tThese include the version/usage info from babel, info\n\t\ton the machine running the tests and then the output\n\t\tand errors from running the tests. In particular, look\n\t\tfor crashes and errors from the roundtrip test program.\n\nAdditionally, end users may not wish to download a potentially large\ntest suite. To use, either uncompress and create a link in your\nopenbabel/test/ directory to this as \"test-set\"\n\nFor example:\n\n\u003e tar xvzf openbabel-tests-20030223.tar.gz\t# uncompress the test files\n...\n\u003e cd openbabel-1.100.2/test\t\t\t# go to your openbabel source\n\u003e ln -s ../../openbabel-tests-20030223 test-set\t# create the link\n\u003e make check\t\t\t\t\t# run the tests\n\nThe following directories are depreciated and may be found in the CVS\nrepository, but not necessarily in distributed test sets.\n* testMols/     Previous directory structure.\n","funding_links":[],"categories":[],"sub_categories":[],"project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fopenbabel%2Ftest-set","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fopenbabel%2Ftest-set","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fopenbabel%2Ftest-set/lists"}