add fragment statistics to notebook 2_3

volkamerlab · Aug 5, 2024 · cc51094 · cc51094
1 parent f91c084
commit cc51094
Showing 1 changed file with 128 additions and 0 deletions.
diff --git a/notebooks/custom_kinfraglib/2_3_custom_filters_paper.ipynb b/notebooks/custom_kinfraglib/2_3_custom_filters_paper.ipynb
@@ -362,6 +362,134 @@
     "update_results = num_frags_development(filter_results)"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": 20,
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Number of fragments removed by each filtering criteria:\n"
+     ]
+    },
+    {
+     "data": {
+      "text/html": [
+       "<div>\n",
+       "<style scoped>\n",
+       "    .dataframe tbody tr th:only-of-type {\n",
+       "        vertical-align: middle;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe tbody tr th {\n",
+       "        vertical-align: top;\n",
+       "    }\n",
+       "\n",
+       "    .dataframe thead th {\n",
+       "        text-align: right;\n",
+       "    }\n",
+       "</style>\n",
+       "<table border=\"1\" class=\"dataframe\">\n",
+       "  <thead>\n",
+       "    <tr style=\"text-align: right;\">\n",
+       "      <th></th>\n",
+       "      <th>pains</th>\n",
+       "      <th>brenk</th>\n",
+       "      <th>ro3</th>\n",
+       "      <th>qed</th>\n",
+       "      <th>bb</th>\n",
+       "      <th>syba</th>\n",
+       "      <th>total fragments</th>\n",
+       "    </tr>\n",
+       "  </thead>\n",
+       "  <tbody>\n",
+       "    <tr>\n",
+       "      <th>AP</th>\n",
+       "      <td>13.0</td>\n",
+       "      <td>258</td>\n",
+       "      <td>595</td>\n",
+       "      <td>137</td>\n",
+       "      <td>681</td>\n",
+       "      <td>131</td>\n",
+       "      <td>1201</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>FP</th>\n",
+       "      <td>22.0</td>\n",
+       "      <td>202</td>\n",
+       "      <td>260</td>\n",
+       "      <td>341</td>\n",
+       "      <td>573</td>\n",
+       "      <td>242</td>\n",
+       "      <td>1100</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>SE</th>\n",
+       "      <td>8.0</td>\n",
+       "      <td>133</td>\n",
+       "      <td>130</td>\n",
+       "      <td>193</td>\n",
+       "      <td>344</td>\n",
+       "      <td>79</td>\n",
+       "      <td>743</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>GA</th>\n",
+       "      <td>8.0</td>\n",
+       "      <td>119</td>\n",
+       "      <td>43</td>\n",
+       "      <td>121</td>\n",
+       "      <td>69</td>\n",
+       "      <td>27</td>\n",
+       "      <td>355</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>B1</th>\n",
+       "      <td>NaN</td>\n",
+       "      <td>13</td>\n",
+       "      <td>3</td>\n",
+       "      <td>22</td>\n",
+       "      <td>5</td>\n",
+       "      <td>10</td>\n",
+       "      <td>47</td>\n",
+       "    </tr>\n",
+       "    <tr>\n",
+       "      <th>B2</th>\n",
+       "      <td>NaN</td>\n",
+       "      <td>6</td>\n",
+       "      <td>4</td>\n",
+       "      <td>26</td>\n",
+       "      <td>13</td>\n",
+       "      <td>6</td>\n",
+       "      <td>59</td>\n",
+       "    </tr>\n",
+       "  </tbody>\n",
+       "</table>\n",
+       "</div>"
+      ],
+      "text/plain": [
+       "    pains  brenk  ro3  qed   bb  syba  total fragments\n",
+       "AP   13.0    258  595  137  681   131             1201\n",
+       "FP   22.0    202  260  341  573   242             1100\n",
+       "SE    8.0    133  130  193  344    79              743\n",
+       "GA    8.0    119   43  121   69    27              355\n",
+       "B1    NaN     13    3   22    5    10               47\n",
+       "B2    NaN      6    4   26   13     6               59"
+      ]
+     },
+     "execution_count": 20,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "update_results[\"total fragments\"] = filter_results.groupby(\"subpocket\").size()\n",
+    "print(\"Number of fragments removed by each filtering criteria:\")\n",
+    "update_results"
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": 14,