{"action":"created","issue":{"url":"https://api.github.com/repos/choderalab/perses/issues/186","repository_url":"https://api.github.com/repos/choderalab/perses","labels_url":"https://api.github.com/repos/choderalab/perses/issues/186/labels{/name}","comments_url":"https://api.github.com/repos/choderalab/perses/issues/186/comments","events_url":"https://api.github.com/repos/choderalab/perses/issues/186/events","html_url":"https://github.com/choderalab/perses/pull/186","id":143986811,"number":186,"title":"[WIP] Fixing Geometry errors","user":{"login":"pgrinaway","id":4674712,"avatar_url":"https://avatars.githubusercontent.com/u/4674712?v=3","gravatar_id":"","url":"https://api.github.com/users/pgrinaway","html_url":"https://github.com/pgrinaway","followers_url":"https://api.github.com/users/pgrinaway/followers","following_url":"https://api.github.com/users/pgrinaway/following{/other_user}","gists_url":"https://api.github.com/users/pgrinaway/gists{/gist_id}","starred_url":"https://api.github.com/users/pgrinaway/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/pgrinaway/subscriptions","organizations_url":"https://api.github.com/users/pgrinaway/orgs","repos_url":"https://api.github.com/users/pgrinaway/repos","events_url":"https://api.github.com/users/pgrinaway/events{/privacy}","received_events_url":"https://api.github.com/users/pgrinaway/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":5,"created_at":"2016-03-28T14:14:42Z","updated_at":"2016-03-29T02:29:26Z","closed_at":null,"pull_request":{"url":"https://api.github.com/repos/choderalab/perses/pulls/186","html_url":"https://github.com/choderalab/perses/pull/186","diff_url":"https://github.com/choderalab/perses/pull/186.diff","patch_url":"https://github.com/choderalab/perses/pull/186.patch"},"body":"Fixed a couple of issues, still have a couple more to go. WIP, hopefully can fix these today. "},"comment":{"url":"https://api.github.com/repos/choderalab/perses/issues/comments/202671805","html_url":"https://github.com/choderalab/perses/pull/186#issuecomment-202671805","issue_url":"https://api.github.com/repos/choderalab/perses/issues/186","id":202671805,"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":"2016-03-29T02:29:26Z","updated_at":"2016-03-29T02:29:26Z","body":"Thanks for the clarification!\r\n\r\nMy thinking (not necessarily correct) is to prioritize:\r\n0. bugfixes to get things to run at all\r\n1. visualization (so we know what is going on, can have things for paper, etc.)\r\n2. minimal modifications to get essential systems to be used in the paper (amino acids, T4 lysozyme ligands) to run\r\n3. optimizations to make MCSS criteria more permissive for other ligand sets (kinase inhibitors, etc)\r\n4. optimizations to ligand proposal scheme to increase acceptance probabilities\r\n5. considering how to allow `GeometryEngine` to make more flexible proposals if item 3 still doesn't help"}}