{"action":"created","issue":{"url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-database/issues/242","repository_url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-database","labels_url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-database/issues/242/labels{/name}","comments_url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-database/issues/242/comments","events_url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-database/issues/242/events","html_url":"https://github.com/ReactionMechanismGenerator/RMG-database/pull/242","id":295220027,"number":242,"title":"Allow ozone by modifying the Ods globally forbidden group","user":{"login":"alongd","id":16158262,"avatar_url":"https://avatars0.githubusercontent.com/u/16158262?v=4","gravatar_id":"","url":"https://api.github.com/users/alongd","html_url":"https://github.com/alongd","followers_url":"https://api.github.com/users/alongd/followers","following_url":"https://api.github.com/users/alongd/following{/other_user}","gists_url":"https://api.github.com/users/alongd/gists{/gist_id}","starred_url":"https://api.github.com/users/alongd/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/alongd/subscriptions","organizations_url":"https://api.github.com/users/alongd/orgs","repos_url":"https://api.github.com/users/alongd/repos","events_url":"https://api.github.com/users/alongd/events{/privacy}","received_events_url":"https://api.github.com/users/alongd/received_events","type":"User","site_admin":false},"labels":[{"id":698088313,"url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-database/labels/PR%20Ready%20for%20Review","name":"PR Ready for Review","color":"fbca04","default":false},{"id":698088371,"url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-database/labels/PR%20Ready%20to%20Merge","name":"PR Ready to Merge","color":"c2e0c6","default":false},{"id":698088461,"url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-database/labels/PR%20Small","name":"PR Small","color":"1d76db","default":false}],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":1,"created_at":"2018-02-07T17:12:39Z","updated_at":"2018-02-08T02:31:15Z","closed_at":null,"author_association":"MEMBER","pull_request":{"url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-database/pulls/242","html_url":"https://github.com/ReactionMechanismGenerator/RMG-database/pull/242","diff_url":"https://github.com/ReactionMechanismGenerator/RMG-database/pull/242.diff","patch_url":"https://github.com/ReactionMechanismGenerator/RMG-database/pull/242.patch"},"body":"The `Ods` globally forbidden group forbids oxygen with both double and single bonds.\r\nNow that atomTypes were updated (`O4dc` describes `-[O+]=`), we can correctly (and should) represent such structures, e.g., ozone `[O-][O+]=O` (we also have both thermo and kinetics for ozone from several new libraries).\r\n\r\nSince currently GAV is doing a terrible job for ozone's thermo (`group(O2s-CsCs) + group(O2s-CsCs)`, missing the `-[O+]=` of course, but also the double bond on the terminal O isn't captured), and ozone now might pop in different jobs, a respective entry was also added to the PrimaryThermoLibrary.\r\n\r\nWe should check that nothing else significantly changes following this PR (-tests).\r\n\r\nIn this PR the `Ods` group was modified so that O cannot have both double and single bonds **while** keeping a partial charge of `0` (we also don't have an atomType for this situation)\r\n\r\n(A point to consider: if we want, we could still forbid `R[O+]=R` structures where R != O)"},"comment":{"url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-database/issues/comments/363982789","html_url":"https://github.com/ReactionMechanismGenerator/RMG-database/pull/242#issuecomment-363982789","issue_url":"https://api.github.com/repos/ReactionMechanismGenerator/RMG-database/issues/242","id":363982789,"user":{"login":"alongd","id":16158262,"avatar_url":"https://avatars0.githubusercontent.com/u/16158262?v=4","gravatar_id":"","url":"https://api.github.com/users/alongd","html_url":"https://github.com/alongd","followers_url":"https://api.github.com/users/alongd/followers","following_url":"https://api.github.com/users/alongd/following{/other_user}","gists_url":"https://api.github.com/users/alongd/gists{/gist_id}","starred_url":"https://api.github.com/users/alongd/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/alongd/subscriptions","organizations_url":"https://api.github.com/users/alongd/orgs","repos_url":"https://api.github.com/users/alongd/repos","events_url":"https://api.github.com/users/alongd/events{/privacy}","received_events_url":"https://api.github.com/users/alongd/received_events","type":"User","site_admin":false},"created_at":"2018-02-08T02:31:14Z","updated_at":"2018-02-08T02:31:14Z","author_association":"MEMBER","body":"rebased & ready to merge (once tests pass again)"}}
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