{"action":"created","issue":{"url":"https://api.github.com/repos/rdkit/rdkit/issues/489","repository_url":"https://api.github.com/repos/rdkit/rdkit","labels_url":"https://api.github.com/repos/rdkit/rdkit/issues/489/labels{/name}","comments_url":"https://api.github.com/repos/rdkit/rdkit/issues/489/comments","events_url":"https://api.github.com/repos/rdkit/rdkit/issues/489/events","html_url":"https://github.com/rdkit/rdkit/issues/489","id":70115523,"number":489,"title":"Cannot re-sanitize a santized molecule","user":{"login":"Felicity","id":1852742,"avatar_url":"https://avatars.githubusercontent.com/u/1852742?v=3","gravatar_id":"","url":"https://api.github.com/users/Felicity","html_url":"https://github.com/Felicity","followers_url":"https://api.github.com/users/Felicity/followers","following_url":"https://api.github.com/users/Felicity/following{/other_user}","gists_url":"https://api.github.com/users/Felicity/gists{/gist_id}","starred_url":"https://api.github.com/users/Felicity/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/Felicity/subscriptions","organizations_url":"https://api.github.com/users/Felicity/orgs","repos_url":"https://api.github.com/users/Felicity/repos","events_url":"https://api.github.com/users/Felicity/events{/privacy}","received_events_url":"https://api.github.com/users/Felicity/received_events","type":"User","site_admin":false},"labels":[{"url":"https://api.github.com/repos/rdkit/rdkit/labels/bug","name":"bug","color":"fc2929"}],"state":"open","locked":false,"assignee":null,"milestone":null,"comments":3,"created_at":"2015-04-22T12:46:29Z","updated_at":"2016-02-14T02:48:43Z","closed_at":null,"body":"Hi Greg,\r\n\r\nRDKit is great, thanks heaps. Just having a small issue that you can reproduce as follows:\r\n\r\n```\r\nRDKit::RWMol *rwmol = RDKit::SmilesToMol( \"O=C1C=[C+]C=CC(Br)=C1\" );\r\nrwmol->debugMol( std::cout );\r\nRDKit::MolOps::sanitizeMol(*rwmol);\r\n```\r\n\r\nOn the last line it returns an error 'Can't kekulize mol', but the molecule was just provided in kekulized form and parsed and sanitized just fine in the SmilesToMol function. It's only the second time it gets sanitized that there's a problem. What's going on here? Any easy way to get it to re-kekulize?\r\n\r\nThanks!\r\n\r\n"},"comment":{"url":"https://api.github.com/repos/rdkit/rdkit/issues/comments/183806365","html_url":"https://github.com/rdkit/rdkit/issues/489#issuecomment-183806365","issue_url":"https://api.github.com/repos/rdkit/rdkit/issues/489","id":183806365,"user":{"login":"bp-kelley","id":9888416,"avatar_url":"https://avatars.githubusercontent.com/u/9888416?v=3","gravatar_id":"","url":"https://api.github.com/users/bp-kelley","html_url":"https://github.com/bp-kelley","followers_url":"https://api.github.com/users/bp-kelley/followers","following_url":"https://api.github.com/users/bp-kelley/following{/other_user}","gists_url":"https://api.github.com/users/bp-kelley/gists{/gist_id}","starred_url":"https://api.github.com/users/bp-kelley/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/bp-kelley/subscriptions","organizations_url":"https://api.github.com/users/bp-kelley/orgs","repos_url":"https://api.github.com/users/bp-kelley/repos","events_url":"https://api.github.com/users/bp-kelley/events{/privacy}","received_events_url":"https://api.github.com/users/bp-kelley/received_events","type":"User","site_admin":false},"created_at":"2016-02-14T02:48:43Z","updated_at":"2016-02-14T02:48:43Z","body":"@greglandrum this appears to be resolved?\r\n```\r\n>>> Chem.MolFromSmiles('[c+]1ccccc1')\r\n<rdkit.Chem.rdchem.Mol object at 0x100799c90>\r\n```\r\n\r\n"}}