{"action":"created","issue":{"url":"https://api.github.com/repos/Dannnno/Chemistry/issues/26","labels_url":"https://api.github.com/repos/Dannnno/Chemistry/issues/26/labels{/name}","comments_url":"https://api.github.com/repos/Dannnno/Chemistry/issues/26/comments","events_url":"https://api.github.com/repos/Dannnno/Chemistry/issues/26/events","html_url":"https://github.com/Dannnno/Chemistry/issues/26","id":56800359,"number":26,"title":"pKa and other hard to compute chemical data","user":{"login":"Dannnno","id":6121935,"avatar_url":"https://avatars.githubusercontent.com/u/6121935?v=3","gravatar_id":"","url":"https://api.github.com/users/Dannnno","html_url":"https://github.com/Dannnno","followers_url":"https://api.github.com/users/Dannnno/followers","following_url":"https://api.github.com/users/Dannnno/following{/other_user}","gists_url":"https://api.github.com/users/Dannnno/gists{/gist_id}","starred_url":"https://api.github.com/users/Dannnno/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/Dannnno/subscriptions","organizations_url":"https://api.github.com/users/Dannnno/orgs","repos_url":"https://api.github.com/users/Dannnno/repos","events_url":"https://api.github.com/users/Dannnno/events{/privacy}","received_events_url":"https://api.github.com/users/Dannnno/received_events","type":"User","site_admin":false},"labels":[],"state":"open","locked":false,"assignee":{"login":"Dannnno","id":6121935,"avatar_url":"https://avatars.githubusercontent.com/u/6121935?v=3","gravatar_id":"","url":"https://api.github.com/users/Dannnno","html_url":"https://github.com/Dannnno","followers_url":"https://api.github.com/users/Dannnno/followers","following_url":"https://api.github.com/users/Dannnno/following{/other_user}","gists_url":"https://api.github.com/users/Dannnno/gists{/gist_id}","starred_url":"https://api.github.com/users/Dannnno/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/Dannnno/subscriptions","organizations_url":"https://api.github.com/users/Dannnno/orgs","repos_url":"https://api.github.com/users/Dannnno/repos","events_url":"https://api.github.com/users/Dannnno/events{/privacy}","received_events_url":"https://api.github.com/users/Dannnno/received_events","type":"User","site_admin":false},"milestone":null,"comments":1,"created_at":"2015-02-06T11:21:48Z","updated_at":"2015-02-10T21:01:03Z","closed_at":null,"body":"There are a couple of pretty big hurdles I'm going to have to cross pretty soon.  This includes, but is not limited to,\r\n\r\n1. An accurate way of determining the pKa of a molecule (and/or its conjugate acid/base)\r\n2. An accurate way of determining what, if any, resonance structures a molecule has\r\n3. An accurate way of determining whether or not a molecule is aromatic or anti-aromatic, and where it exhibits these trends\r\n\r\nThese are all challenging tasks.  I don't know that I'm up to them, and in general I don't know how well software can predict some of these things in general (I'm certain that they're doable to an extent, but it probably requires a greater understanding of both computer science and chemistry than I have).  \r\n\r\nThus, I seem to be left with only one option.  Find existing databases and information on molecules (such as [ChEMBL](https://www.ebi.ac.uk/chembl/)) and use them as the first layer.  Then if information regarding a molecule cannot be found within one of those, fallback to my (likely less than stellar) algorithmic implementation of them.  I can also generate my own database and add items to it as necessary (although I hope it won't be, at least because \"[[ChEMBL] currently contains over 1.4 million unique structures with the associated activity at 10,579 different targets](http://www.macinchem.org/blog/files/category-vortex.php)\".\r\n\r\nI'm going to continue searching for open source packages that I can use to help with the various issues I've been coming across.  If/when I can get openbabel working on windows then I'll start with improved file parsing, and then move onto using openbabel's data structures and functions to replace many of mine."},"comment":{"url":"https://api.github.com/repos/Dannnno/Chemistry/issues/comments/73782698","html_url":"https://github.com/Dannnno/Chemistry/issues/26#issuecomment-73782698","issue_url":"https://api.github.com/repos/Dannnno/Chemistry/issues/26","id":73782698,"user":{"login":"Dannnno","id":6121935,"avatar_url":"https://avatars.githubusercontent.com/u/6121935?v=3","gravatar_id":"","url":"https://api.github.com/users/Dannnno","html_url":"https://github.com/Dannnno","followers_url":"https://api.github.com/users/Dannnno/followers","following_url":"https://api.github.com/users/Dannnno/following{/other_user}","gists_url":"https://api.github.com/users/Dannnno/gists{/gist_id}","starred_url":"https://api.github.com/users/Dannnno/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/Dannnno/subscriptions","organizations_url":"https://api.github.com/users/Dannnno/orgs","repos_url":"https://api.github.com/users/Dannnno/repos","events_url":"https://api.github.com/users/Dannnno/events{/privacy}","received_events_url":"https://api.github.com/users/Dannnno/received_events","type":"User","site_admin":false},"created_at":"2015-02-10T21:01:03Z","updated_at":"2015-02-10T21:01:03Z","body":"I think I'll be able to determine resonance structures okay.  Still relevant for pKa and other related information."}}