remove output

polaris-hub · Aug 21, 2024 · fcc2e70 · fcc2e70
1 parent 8170fdf
commit fcc2e70
Showing 1 changed file with 2 additions and 85 deletions.
diff --git a/docs/tutorials/stereoisomerism_QSAR.ipynb b/docs/tutorials/stereoisomerism_QSAR.ipynb
@@ -1347,94 +1347,11 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 21,
+   "execution_count": null,
    "metadata": {
     "scrolled": true
    },
-   "outputs": [
-    {
-     "data": {
-      "application/vnd.jupyter.widget-view+json": {
-       "model_id": "7f11786141144f80b23c142b5d6fb518",
-       "version_major": 2,
-       "version_minor": 0
-      },
-      "text/plain": [
-       "  0%|          | 0/7017 [00:00<?, ?it/s]"
-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "name": "stderr",
-     "output_type": "stream",
-     "text": [
-      "[14:38:56] UFFTYPER: Unrecognized charge state for atom: 21\n",
-      "[14:38:56] UFFTYPER: Unrecognized charge state for atom: 10\n",
-      "[14:38:56] UFFTYPER: Unrecognized charge state for atom: 21\n",
-      "[14:38:56] UFFTYPER: Unrecognized charge state for atom: 10\n",
-      "[14:38:56] UFFTYPER: Unrecognized charge state for atom: 10\n",
-      "[14:38:56] UFFTYPER: Unrecognized charge state for atom: 10\n",
-      "[14:38:58] UFFTYPER: Unrecognized charge state for atom: 11\n",
-      "[14:38:58] UFFTYPER: Unrecognized charge state for atom: 11\n",
-      "[14:39:00] UFFTYPER: Unrecognized charge state for atom: 11\n",
-      "[14:39:00] UFFTYPER: Unrecognized charge state for atom: 11\n",
-      "[14:39:00] UFFTYPER: Unrecognized charge state for atom: 15\n",
-      "[14:39:00] UFFTYPER: Unrecognized charge state for atom: 15\n",
-      "[14:39:07] UFFTYPER: Unrecognized charge state for atom: 10\n",
-      "[14:39:07] UFFTYPER: Unrecognized charge state for atom: 10\n",
-      "[14:39:08] UFFTYPER: Warning: hybridization set to SP3 for atom 27\n",
-      "[14:39:08] UFFTYPER: Warning: hybridization set to SP3 for atom 27\n",
-      "[14:39:08] UFFTYPER: Warning: hybridization set to SP3 for atom 27\n",
-      "[14:39:16] UFFTYPER: Unrecognized charge state for atom: 1\n",
-      "[14:39:16] UFFTYPER: Unrecognized charge state for atom: 1\n",
-      "[14:39:29] UFFTYPER: Warning: hybridization set to SP3 for atom 29\n",
-      "[14:39:29] UFFTYPER: Warning: hybridization set to SP3 for atom 29\n",
-      "[14:39:29] UFFTYPER: Warning: hybridization set to SP3 for atom 29\n",
-      "[14:39:32] UFFTYPER: Unrecognized charge state for atom: 9\n",
-      "[14:39:32] UFFTYPER: Unrecognized charge state for atom: 9\n",
-      "[14:39:34] UFFTYPER: Unrecognized charge state for atom: 79\n",
-      "[14:39:34] UFFTYPER: Unrecognized charge state for atom: 67\n",
-      "[14:39:36] UFFTYPER: Unrecognized charge state for atom: 79\n",
-      "[14:39:36] UFFTYPER: Unrecognized charge state for atom: 67\n",
-      "[14:39:37] UFFTYPER: Unrecognized charge state for atom: 67\n",
-      "[14:39:40] UFFTYPER: Unrecognized charge state for atom: 1\n",
-      "[14:39:40] UFFTYPER: Unrecognized charge state for atom: 1\n",
-      "[14:39:41] UFFTYPER: Unrecognized charge state for atom: 67\n",
-      "[14:39:42] UFFTYPER: Unrecognized charge state for atom: 1\n",
-      "[14:39:43] UFFTYPER: Unrecognized charge state for atom: 1\n",
-      "[14:39:45] UFFTYPER: Unrecognized charge state for atom: 10\n",
-      "[14:39:45] UFFTYPER: Unrecognized charge state for atom: 10\n",
-      "[14:39:48] UFFTYPER: Unrecognized charge state for atom: 10\n",
-      "[14:39:48] UFFTYPER: Unrecognized charge state for atom: 10\n",
-      "[14:39:49] UFFTYPER: Unrecognized charge state for atom: 11\n",
-      "[14:39:49] UFFTYPER: Unrecognized charge state for atom: 11\n",
-      "[14:39:50] UFFTYPER: Unrecognized charge state for atom: 1\n",
-      "[14:39:50] UFFTYPER: Unrecognized charge state for atom: 1\n",
-      "[14:39:54] UFFTYPER: Unrecognized charge state for atom: 79\n",
-      "[14:39:56] UFFTYPER: Unrecognized charge state for atom: 79\n",
-      "[14:39:58] UFFTYPER: Unrecognized atom type: S_6+6 (23)\n",
-      "[14:39:58] UFFTYPER: Unrecognized atom type: S_6+6 (23)\n",
-      "[14:39:59] UFFTYPER: Unrecognized charge state for atom: 21\n",
-      "[14:39:59] UFFTYPER: Unrecognized charge state for atom: 21\n",
-      "[14:40:01] UFFTYPER: Unrecognized atom type: S_6+6 (24)\n",
-      "[14:40:01] UFFTYPER: Unrecognized atom type: S_6+6 (24)\n",
-      "[14:40:01] UFFTYPER: Unrecognized charge state for atom: 1\n",
-      "[14:40:01] UFFTYPER: Unrecognized charge state for atom: 1\n",
-      "[14:40:03] UFFTYPER: Unrecognized charge state for atom: 1\n",
-      "[14:40:03] UFFTYPER: Unrecognized charge state for atom: 1\n",
-      "[14:40:06] UFFTYPER: Unrecognized charge state for atom: 10\n",
-      "[14:40:06] UFFTYPER: Unrecognized charge state for atom: 10\n",
-      "[14:40:08] UFFTYPER: Unrecognized charge state for atom: 11\n",
-      "[14:40:08] UFFTYPER: Unrecognized charge state for atom: 11\n",
-      "[14:40:08] UFFTYPER: Unrecognized charge state for atom: 11\n",
-      "[14:40:08] UFFTYPER: Unrecognized charge state for atom: 11\n",
-      "[14:40:14] UFFTYPER: Unrecognized charge state for atom: 67\n",
-      "[14:40:17] UFFTYPER: Unrecognized charge state for atom: 67\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "mol_col = \"MOL_smiles\"  # molecule smiles strings\n",
     "val_col = \"CLS_pChEMBL Value\"  # class label for binding affinity\n",