{"action":"created","issue":{"url":"https://api.github.com/repos/BALL-Project/ball/issues/236","labels_url":"https://api.github.com/repos/BALL-Project/ball/issues/236/labels{/name}","comments_url":"https://api.github.com/repos/BALL-Project/ball/issues/236/comments","events_url":"https://api.github.com/repos/BALL-Project/ball/issues/236/events","html_url":"https://github.com/BALL-Project/ball/issues/236","id":58298717,"number":236,"title":"Obsolete CONECT record format","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:%20major","name":"P: major","color":"f6f6f6"},{"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":{"url":"https://api.github.com/repos/BALL-Project/ball/milestones/6","labels_url":"https://api.github.com/repos/BALL-Project/ball/milestones/6/labels","id":987576,"number":6,"title":"BALL 1.4.1","description":"None","creator":{"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},"open_issues":20,"closed_issues":62,"state":"closed","created_at":"2015-02-19T22:58:33Z","updated_at":"2015-02-20T03:31:33Z","due_on":"1970-01-01T00:00:00Z","closed_at":"2015-02-19T22:58:33Z"},"comments":2,"created_at":"2015-02-20T01:29:26Z","updated_at":"2015-02-20T06:02:38Z","closed_at":"2015-02-20T01:29:46Z","body":"**Reported by akdehof on 9 May 39563530 00:26 UTC**\nStoring a pdb-file currently raises CONECT records for HET atoms in the format\n\nCONECT    2    1    6    7    8    0    0    0    0    0    0\n             \n\nwhich seems to be the format as defined in 1992/1996:\n\n\nCOLUMNS         DATA TYPE        FIELD           DEFINITION\n1  - 6          Record name      \"CONECT\"\n7  - 11         Integer          serial          Atom serial number\n12 - 16         Integer          serial          Serial number of bonded atom\n17 - 21         Integer          serial          Serial number of bonded atom\n22 - 26         Integer          serial          Serial number of bonded atom\n27 - 31         Integer          serial          Serial number of bonded atom\n32 - 36         Integer          serial          Serial number of hydrogen bonded\n                                                 atom\n37 - 41         Integer          serial          Serial number of hydrogen bonded\n                                                 atom\n42 - 46         Integer          serial          Serial number of salt bridged\n                                                 atom\n47 - 51         Integer          serial          Serial number of hydrogen bonded\n                                                 atom\n\nAccording to the current pdb-file documentation only four Integers for bonded atom-indices are allowed:\n\nCOLUMNS       DATA  TYPE      FIELD        DEFINITION\n1  -  6        Record name    \"CONECT\"\n7  - 11       Integer        serial       Atom  serial number\n12 - 16        Integer        serial       Serial number of bonded atom\n17 - 21        Integer        serial       Serial  number of bonded atom\n22 - 26        Integer        serial       Serial number of bonded atom\n27 - 31        Integer        serial       Serial number of bonded atom\n\n\nBALL/BALLView itself seems to be able to __read__ this old format but probably should __not__ __write__ into it. This causes problems when creating molecules that are later used by e.g. openbabel.\n\n"},"comment":{"url":"https://api.github.com/repos/BALL-Project/ball/issues/comments/75193779","html_url":"https://github.com/BALL-Project/ball/issues/236#issuecomment-75193779","issue_url":"https://api.github.com/repos/BALL-Project/ball/issues/236","id":75193779,"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":"2015-02-20T06:02:38Z","updated_at":"2015-02-20T06:02:38Z","body":"**Commented by akdehof on 9 Sep 39588610 02:40 UTC**\nThis is not a regression, but should be fixed as soon as possible."}}