{"action":"created","issue":{"url":"https://api.github.com/repos/choderalab/mcce-charges/issues/17","repository_url":"https://api.github.com/repos/choderalab/mcce-charges","labels_url":"https://api.github.com/repos/choderalab/mcce-charges/issues/17/labels{/name}","comments_url":"https://api.github.com/repos/choderalab/mcce-charges/issues/17/comments","events_url":"https://api.github.com/repos/choderalab/mcce-charges/issues/17/events","html_url":"https://github.com/choderalab/mcce-charges/issues/17","id":148483978,"number":17,"title":"question regarding epik output files","user":{"login":"DivyaMatta15","id":18331321,"avatar_url":"https://avatars.githubusercontent.com/u/18331321?v=3","gravatar_id":"","url":"https://api.github.com/users/DivyaMatta15","html_url":"https://github.com/DivyaMatta15","followers_url":"https://api.github.com/users/DivyaMatta15/followers","following_url":"https://api.github.com/users/DivyaMatta15/following{/other_user}","gists_url":"https://api.github.com/users/DivyaMatta15/gists{/gist_id}","starred_url":"https://api.github.com/users/DivyaMatta15/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/DivyaMatta15/subscriptions","organizations_url":"https://api.github.com/users/DivyaMatta15/orgs","repos_url":"https://api.github.com/users/DivyaMatta15/repos","events_url":"https://api.github.com/users/DivyaMatta15/events{/privacy}","received_events_url":"https://api.github.com/users/DivyaMatta15/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":9,"created_at":"2016-04-14T21:14:58Z","updated_at":"2016-04-20T23:43:58Z","closed_at":null,"body":"Just a quick question. I was trying to understand the output files, its bit challenging for me. How does the numbers tells the connectivity of atoms(how to know which atom connects to which atom) for example, in histidine what 1 1 2 1 means ? Also what does DICT means? \r\n\r\n\r\nThanks"},"comment":{"url":"https://api.github.com/repos/choderalab/mcce-charges/issues/comments/212653834","html_url":"https://github.com/choderalab/mcce-charges/issues/17#issuecomment-212653834","issue_url":"https://api.github.com/repos/choderalab/mcce-charges/issues/17","id":212653834,"user":{"login":"jchodera","id":3656088,"avatar_url":"https://avatars.githubusercontent.com/u/3656088?v=3","gravatar_id":"","url":"https://api.github.com/users/jchodera","html_url":"https://github.com/jchodera","followers_url":"https://api.github.com/users/jchodera/followers","following_url":"https://api.github.com/users/jchodera/following{/other_user}","gists_url":"https://api.github.com/users/jchodera/gists{/gist_id}","starred_url":"https://api.github.com/users/jchodera/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/jchodera/subscriptions","organizations_url":"https://api.github.com/users/jchodera/orgs","repos_url":"https://api.github.com/users/jchodera/repos","events_url":"https://api.github.com/users/jchodera/events{/privacy}","received_events_url":"https://api.github.com/users/jchodera/received_events","type":"User","site_admin":false},"created_at":"2016-04-20T23:43:58Z","updated_at":"2016-04-20T23:43:58Z","body":"Please look at the mol2 output files I prepared for you along with the state penalties txt file. The mol2 file has all of the protomers in a standard mol2 format, along with charges. The total charge on each molecule should add up to the integral charge of each protomer. \r\n\r\nYou should not need to look at the Epik output files. We have already extracted that information for you."}}