{"action":"created","issue":{"url":"https://api.github.com/repos/BALL-Project/ball/issues/83","labels_url":"https://api.github.com/repos/BALL-Project/ball/issues/83/labels{/name}","comments_url":"https://api.github.com/repos/BALL-Project/ball/issues/83/comments","events_url":"https://api.github.com/repos/BALL-Project/ball/issues/83/events","html_url":"https://github.com/BALL-Project/ball/issues/83","id":58290861,"number":83,"title":"Expressions should not change the bond orders","user":{"login":"anhi","id":1349738,"avatar_url":"https://avatars.githubusercontent.com/u/1349738?v=3","gravatar_id":"","url":"https://api.github.com/users/anhi","html_url":"https://github.com/anhi","followers_url":"https://api.github.com/users/anhi/followers","following_url":"https://api.github.com/users/anhi/following{/other_user}","gists_url":"https://api.github.com/users/anhi/gists{/gist_id}","starred_url":"https://api.github.com/users/anhi/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/anhi/subscriptions","organizations_url":"https://api.github.com/users/anhi/orgs","repos_url":"https://api.github.com/users/anhi/repos","events_url":"https://api.github.com/users/anhi/events{/privacy}","received_events_url":"https://api.github.com/users/anhi/received_events","type":"User","site_admin":false},"labels":[{"url":"https://api.github.com/repos/BALL-Project/ball/labels/C:%20BALL%20Core","name":"C: BALL Core","color":"0000aa"},{"url":"https://api.github.com/repos/BALL-Project/ball/labels/P:%20critical","name":"P: critical","color":"ffffb8"},{"url":"https://api.github.com/repos/BALL-Project/ball/labels/R:%20fixed","name":"R: fixed","color":"55ff55"},{"url":"https://api.github.com/repos/BALL-Project/ball/labels/T:%20defect","name":"T: defect","color":"cccccc"}],"state":"closed","locked":false,"assignee":{"login":"anhi","id":1349738,"avatar_url":"https://avatars.githubusercontent.com/u/1349738?v=3","gravatar_id":"","url":"https://api.github.com/users/anhi","html_url":"https://github.com/anhi","followers_url":"https://api.github.com/users/anhi/followers","following_url":"https://api.github.com/users/anhi/following{/other_user}","gists_url":"https://api.github.com/users/anhi/gists{/gist_id}","starred_url":"https://api.github.com/users/anhi/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/anhi/subscriptions","organizations_url":"https://api.github.com/users/anhi/orgs","repos_url":"https://api.github.com/users/anhi/repos","events_url":"https://api.github.com/users/anhi/events{/privacy}","received_events_url":"https://api.github.com/users/anhi/received_events","type":"User","site_admin":false},"milestone":null,"comments":1,"created_at":"2015-02-20T00:00:50Z","updated_at":"2015-02-20T04:46:07Z","closed_at":"2015-02-20T00:01:10Z","body":"**Reported by anhi on 14 Feb 38777179 03:06 UTC**\nOur current implementation of SMARTS and Expression matching uses the aromaticity processor to find\naromatic bonds. This is potentially dangerous, since it changes the bond orders of the molecules in\nan unexpected way. The simplest fix would be to add an option to the aromaticity processor deciding\nwhether bond orders should be set. If not, we should only store the aromatic property in the bond.\nThen, all dependend code (AromaticBondPredicate, SMARTSMatcher, ...) needs to be changed to look for\neither bond order or the properties assigned to the bond."},"comment":{"url":"https://api.github.com/repos/BALL-Project/ball/issues/comments/75189054","html_url":"https://github.com/BALL-Project/ball/issues/83#issuecomment-75189054","issue_url":"https://api.github.com/repos/BALL-Project/ball/issues/83","id":75189054,"user":{"login":"anhi","id":1349738,"avatar_url":"https://avatars.githubusercontent.com/u/1349738?v=3","gravatar_id":"","url":"https://api.github.com/users/anhi","html_url":"https://github.com/anhi","followers_url":"https://api.github.com/users/anhi/followers","following_url":"https://api.github.com/users/anhi/following{/other_user}","gists_url":"https://api.github.com/users/anhi/gists{/gist_id}","starred_url":"https://api.github.com/users/anhi/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/anhi/subscriptions","organizations_url":"https://api.github.com/users/anhi/orgs","repos_url":"https://api.github.com/users/anhi/repos","events_url":"https://api.github.com/users/anhi/events{/privacy}","received_events_url":"https://api.github.com/users/anhi/received_events","type":"User","site_admin":false},"created_at":"2015-02-20T04:46:07Z","updated_at":"2015-02-20T04:46:07Z","body":"**Commented by admin on 14 Jul 38777179 14:13 UTC**\nWhy not just change the Code of 'bool SMARTSPredicate::operator () (const Atom&\natom) const' to not operate on the original molecule? Copying and matching the\natoms should not be too much overhead."}}