{"action":"created","issue":{"url":"https://api.github.com/repos/open-forcefield-group/smarty/issues/53","repository_url":"https://api.github.com/repos/open-forcefield-group/smarty","labels_url":"https://api.github.com/repos/open-forcefield-group/smarty/issues/53/labels{/name}","comments_url":"https://api.github.com/repos/open-forcefield-group/smarty/issues/53/comments","events_url":"https://api.github.com/repos/open-forcefield-group/smarty/issues/53/events","html_url":"https://github.com/open-forcefield-group/smarty/issues/53","id":164411350,"number":53,"title":"Low priority: Add fractional bond orders to SMIRFF","user":{"login":"davidlmobley","id":7132257,"avatar_url":"https://avatars.githubusercontent.com/u/7132257?v=3","gravatar_id":"","url":"https://api.github.com/users/davidlmobley","html_url":"https://github.com/davidlmobley","followers_url":"https://api.github.com/users/davidlmobley/followers","following_url":"https://api.github.com/users/davidlmobley/following{/other_user}","gists_url":"https://api.github.com/users/davidlmobley/gists{/gist_id}","starred_url":"https://api.github.com/users/davidlmobley/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/davidlmobley/subscriptions","organizations_url":"https://api.github.com/users/davidlmobley/orgs","repos_url":"https://api.github.com/users/davidlmobley/repos","events_url":"https://api.github.com/users/davidlmobley/events{/privacy}","received_events_url":"https://api.github.com/users/davidlmobley/received_events","type":"User","site_admin":false},"labels":[{"url":"https://api.github.com/repos/open-forcefield-group/smarty/labels/enhancement","name":"enhancement","color":"84b6eb"}],"state":"open","locked":false,"assignee":null,"assignees":[],"milestone":null,"comments":3,"created_at":"2016-07-07T21:27:33Z","updated_at":"2016-07-08T18:59:47Z","closed_at":null,"body":"Eventually, we need to add capacity to SMIRFF for fractional bond orders, which we will obtain from a semi-empirical QM calculation. This will be used downstream eventually (after this summer) for parameter interpolation."},"comment":{"url":"https://api.github.com/repos/open-forcefield-group/smarty/issues/comments/231444794","html_url":"https://github.com/open-forcefield-group/smarty/issues/53#issuecomment-231444794","issue_url":"https://api.github.com/repos/open-forcefield-group/smarty/issues/53","id":231444794,"user":{"login":"cbayly13","id":7750963,"avatar_url":"https://avatars.githubusercontent.com/u/7750963?v=3","gravatar_id":"","url":"https://api.github.com/users/cbayly13","html_url":"https://github.com/cbayly13","followers_url":"https://api.github.com/users/cbayly13/followers","following_url":"https://api.github.com/users/cbayly13/following{/other_user}","gists_url":"https://api.github.com/users/cbayly13/gists{/gist_id}","starred_url":"https://api.github.com/users/cbayly13/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/cbayly13/subscriptions","organizations_url":"https://api.github.com/users/cbayly13/orgs","repos_url":"https://api.github.com/users/cbayly13/repos","events_url":"https://api.github.com/users/cbayly13/events{/privacy}","received_events_url":"https://api.github.com/users/cbayly13/received_events","type":"User","site_admin":false},"created_at":"2016-07-08T18:59:47Z","updated_at":"2016-07-08T18:59:47Z","body":"We want to exclude triple bonds so the form I would suggest is:\r\n[#6:1]!#[#6:2]\r\nwhich is asking for a carbon-carbon bond of any order except triple, thus allowing double, single, and aromatic. Most useful conjugation is across CC, CN, and CO bonds so I would want to start with\r\n[#6:1]!#[#6:2]\r\n[#6:1]!#[#7:2]\r\n[#6:1]~[#8:2]\r\nand see how far we can get with that. In the last case only a \"~\" is needed because singlet state C#O does not occur in pharmaceutically relevant molecules."}}
{"actor":{"display_login":"cbayly13"}}