{"action":"created","comment":{"url":"https://api.github.com/repos/ParmEd/ParmEd/pulls/comments/55304482","id":55304482,"diff_hunk":"@@ -0,0 +1,29 @@\n+from __future__ import print_function\n+import parmed as pmd\n+import unittest\n+\n+try:\n+    from rdkit import Chem\n+    has_rdkit = True\n+except ImportError:\n+    has_rdkit = False\n+\n+\n+@unittest.skipIf(not has_rdkit, \"Cannot test load_rdkit module without rdkit.\")\n+class TestRDKit(unittest.TestCase):\n+    \"\"\" Tests loading of an rdkit Mol object \"\"\"\n+\n+    def test_load_rdkit_mol(self):\n+        m1 = Chem.MolFromSmiles('C1=CC=CN=C1')\n+        parm = pmd.load_rdkit(m1)\n+        assert [atom.name for atom in parm.atoms] == ['C1', 'C2', 'C3', 'C4', 'N1', 'C5'] \n+        assert parm.residues[0].name == 'UNL', 'resname must be UNL'","path":"test/test_parmed_rdkit.py","position":20,"original_position":20,"commit_id":"0fe03db67964325aee024735daf4a52a0170c3b9","original_commit_id":"0fe03db67964325aee024735daf4a52a0170c3b9","user":{"login":"swails","id":779022,"avatar_url":"https://avatars.githubusercontent.com/u/779022?v=3","gravatar_id":"","url":"https://api.github.com/users/swails","html_url":"https://github.com/swails","followers_url":"https://api.github.com/users/swails/followers","following_url":"https://api.github.com/users/swails/following{/other_user}","gists_url":"https://api.github.com/users/swails/gists{/gist_id}","starred_url":"https://api.github.com/users/swails/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/swails/subscriptions","organizations_url":"https://api.github.com/users/swails/orgs","repos_url":"https://api.github.com/users/swails/repos","events_url":"https://api.github.com/users/swails/events{/privacy}","received_events_url":"https://api.github.com/users/swails/received_events","type":"User","site_admin":false},"body":"Use the `unittest.TestCase` assert methods:\r\n\r\n```\r\nself.assertEqual([atom.name for atom in parm.atoms], ...)\r\nself.assertEqual(parm.residues[0].name, 'UNL')\r\n```","created_at":"2016-03-08T01:38:33Z","updated_at":"2016-03-08T01:38:33Z","html_url":"https://github.com/ParmEd/ParmEd/pull/636#discussion_r55304482","pull_request_url":"https://api.github.com/repos/ParmEd/ParmEd/pulls/636","_links":{"self":{"href":"https://api.github.com/repos/ParmEd/ParmEd/pulls/comments/55304482"},"html":{"href":"https://github.com/ParmEd/ParmEd/pull/636#discussion_r55304482"},"pull_request":{"href":"https://api.github.com/repos/ParmEd/ParmEd/pulls/636"}}},"pull_request":{"url":"https://api.github.com/repos/ParmEd/ParmEd/pulls/636","id":62004960,"html_url":"https://github.com/ParmEd/ParmEd/pull/636","diff_url":"https://github.com/ParmEd/ParmEd/pull/636.diff","patch_url":"https://github.com/ParmEd/ParmEd/pull/636.patch","issue_url":"https://api.github.com/repos/ParmEd/ParmEd/issues/636","number":636,"state":"open","locked":false,"title":"rdkit","user":{"login":"hainm","id":4451957,"avatar_url":"https://avatars.githubusercontent.com/u/4451957?v=3","gravatar_id":"","url":"https://api.github.com/users/hainm","html_url":"https://github.com/hainm","followers_url":"https://api.github.com/users/hainm/followers","following_url":"https://api.github.com/users/hainm/following{/other_user}","gists_url":"https://api.github.com/users/hainm/gists{/gist_id}","starred_url":"https://api.github.com/users/hainm/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/hainm/subscriptions","organizations_url":"https://api.github.com/users/hainm/orgs","repos_url":"https://api.github.com/users/hainm/repos","events_url":"https://api.github.com/users/hainm/events{/privacy}","received_events_url":"https://api.github.com/users/hainm/received_events","type":"User","site_admin":false},"body":"not sure how to rebase yet, so just cherry-picked from another branch (rdkit).\r\n\r\n\r\n","created_at":"2016-03-08T00:24:09Z","updated_at":"2016-03-08T01:38:33Z","closed_at":null,"merged_at":null,"merge_commit_sha":"27aff5e5efd7c12850580ae0cd1af3789d625b6a","assignee":null,"milestone":null,"commits_url":"https://api.github.com/repos/ParmEd/ParmEd/pulls/636/commits","review_comments_url":"https://api.github.com/repos/ParmEd/ParmEd/pulls/636/comments","review_comment_url":"https://api.github.com/repos/ParmEd/ParmEd/pulls/comments{/number}","comments_url":"https://api.github.com/repos/ParmEd/ParmEd/issues/636/comments","statuses_url":"https://api.github.com/repos/ParmEd/ParmEd/statuses/0fe03db67964325aee024735daf4a52a0170c3b9","head":{"label":"hainm:rdkit_3","ref":"rdkit_3","sha":"0fe03db67964325aee024735daf4a52a0170c3b9","user":{"login":"hainm","id":4451957,"avatar_url":"https://avatars.githubusercontent.com/u/4451957?v=3","gravatar_id":"","url":"https://api.github.com/users/hainm","html_url":"https://github.com/hainm","followers_url":"https://api.github.com/users/hainm/followers","following_url":"https://api.github.com/users/hainm/following{/other_user}","gists_url":"https://api.github.com/users/hainm/gists{/gist_id}","starred_url":"https://api.github.com/users/hainm/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/hainm/subscriptions","organizations_url":"https://api.github.com/users/hainm/orgs","repos_url":"https://api.github.com/users/hainm/repos","events_url":"https://api.github.com/users/hainm/events{/privacy}","received_events_url":"https://api.github.com/users/hainm/received_events","type":"User","site_admin":false},"repo":{"id":32838864,"name":"ParmEd","full_name":"hainm/ParmEd","owner":{"login":"hainm","id":4451957,"avatar_url":"https://avatars.githubusercontent.com/u/4451957?v=3","gravatar_id":"","url":"https://api.github.com/users/hainm","html_url":"https://github.com/hainm","followers_url":"https://api.github.com/users/hainm/followers","following_url":"https://api.github.com/users/hainm/following{/other_user}","gists_url":"https://api.github.com/users/hainm/gists{/gist_id}","starred_url":"https://api.github.com/users/hainm/starred{/owner}{/repo}","subscriptions_url":"https://api.github.com/users/hainm/subscriptions","organizations_url":"https://api.github.com/users/hainm/orgs","repos_url":"https://api.github.com/users/hainm/repos","events_url":"https://api.github.com/users/hainm/events{/privacy}","received_events_url":"https://api.github.com/users/hainm/received_events","type":"User","site_admin":false},"private":false,"html_url":"https://github.com/hainm/ParmEd","description":"Parameter/topology 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