{"action":"opened","number":1147,"pull_request":{"url":"https://api.github.com/repos/rdkit/rdkit/pulls/1147","id":92165470,"html_url":"https://github.com/rdkit/rdkit/pull/1147","diff_url":"https://github.com/rdkit/rdkit/pull/1147.diff","patch_url":"https://github.com/rdkit/rdkit/pull/1147.patch","issue_url":"https://api.github.com/repos/rdkit/rdkit/issues/1147","number":1147,"state":"open","locked":false,"title":"Fix/expose run struchk","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},"body":"Fixes #1130 \r\n\r\nExposing RunStruchk doesn't have the desired results, as the data added to the the exposes data list didn't contain the struchk warnings and errors.\r\n\r\nThe proper solution is to use getMolCheckLog.  This is not exposed to python.  However, the struchk initialization must be modified to not expose this to a log file, as the internal memory buffer will be cleared during the call to CheckMol.  Below is an example STRUCHK_INIT that works correctly with GetMolCheckLog:\r\n\r\n```\r\nSTRUCHK_INIT_IN_MEMORY_LOGGING = '''-tm\r\n-ta scheckfgs.trn\r\n-tm\r\n-or\r\n-ca scheckfgs.chk\r\n-cc\r\n-cl 3\r\n-cs\r\n-cn 999'''\r\n```\r\n\r\nNote that the \"-l sstruck.log\" is 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