Sirius_benchMarking.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "import pandas as pd     \n",
    "from rdkit import Chem\n",
    "from rdkit.Chem import rdMolDescriptors as rdMD"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(49, 34)"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "truedf = pd.read_csv(\"Sirius/spectral_library_hits_ground_truth.tsv\",  sep='\\t', header=None)\n",
    "truedf.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "text/html": [
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       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>0</th>\n",
       "      <th>1</th>\n",
       "      <th>2</th>\n",
       "      <th>3</th>\n",
       "      <th>4</th>\n",
       "      <th>5</th>\n",
       "      <th>6</th>\n",
       "      <th>7</th>\n",
       "      <th>8</th>\n",
       "      <th>9</th>\n",
       "      <th>...</th>\n",
       "      <th>24</th>\n",
       "      <th>25</th>\n",
       "      <th>26</th>\n",
       "      <th>27</th>\n",
       "      <th>28</th>\n",
       "      <th>29</th>\n",
       "      <th>30</th>\n",
       "      <th>31</th>\n",
       "      <th>32</th>\n",
       "      <th>33</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>#Scan#</td>\n",
       "      <td>Adduct</td>\n",
       "      <td>CAS_Number</td>\n",
       "      <td>Charge</td>\n",
       "      <td>Compound_Name</td>\n",
       "      <td>Compound_Source</td>\n",
       "      <td>Data_Collector</td>\n",
       "      <td>ExactMass</td>\n",
       "      <td>INCHI</td>\n",
       "      <td>INCHI_AUX</td>\n",
       "      <td>...</td>\n",
       "      <td>RT_Query</td>\n",
       "      <td>SharedPeaks</td>\n",
       "      <td>Smiles</td>\n",
       "      <td>SpecCharge</td>\n",
       "      <td>SpecMZ</td>\n",
       "      <td>SpectrumFile</td>\n",
       "      <td>SpectrumID</td>\n",
       "      <td>TIC_Query</td>\n",
       "      <td>UpdateWorkflowName</td>\n",
       "      <td>tags</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>109</td>\n",
       "      <td>M+Na</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1</td>\n",
       "      <td>12b-O-[deca-2Z,4E,6E-trienoyl]-13_-isobutyroyl...</td>\n",
       "      <td>isolated</td>\n",
       "      <td>Esposito</td>\n",
       "      <td>589.313</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>...</td>\n",
       "      <td>1777.08</td>\n",
       "      <td>11</td>\n",
       "      <td>[H][C@]12[C@]3([H])C=C(CO)C[C@]4([H])C(C(C)=C[...</td>\n",
       "      <td>1</td>\n",
       "      <td>589.312</td>\n",
       "      <td>spectra/specs_ms.pklbin</td>\n",
       "      <td>CCMSLIB00000840338</td>\n",
       "      <td>2.92843e+06</td>\n",
       "      <td>UPDATE-SINGLE-ANNOTATED-GOLD</td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>110</td>\n",
       "      <td>M+Na</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1</td>\n",
       "      <td>12b-O-[deca-2Z,4E-dienoyl]-13_-isobutyroyloxy-...</td>\n",
       "      <td>isolated</td>\n",
       "      <td>Esposito</td>\n",
       "      <td>591.327</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>...</td>\n",
       "      <td>1851.7</td>\n",
       "      <td>12</td>\n",
       "      <td>[H][C@]12[C@]3([H])C=C(CO)C[C@]4([H])C(C(C)=C[...</td>\n",
       "      <td>1</td>\n",
       "      <td>591.326</td>\n",
       "      <td>spectra/specs_ms.pklbin</td>\n",
       "      <td>CCMSLIB00000840550</td>\n",
       "      <td>4.01904e+06</td>\n",
       "      <td>UPDATE-SINGLE-ANNOTATED-GOLD</td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>140</td>\n",
       "      <td>M+H</td>\n",
       "      <td>1191419</td>\n",
       "      <td>1</td>\n",
       "      <td>Spectral Match to Linolenic acid ethyl ester f...</td>\n",
       "      <td>Isolated</td>\n",
       "      <td>Data deposited by lfnothias</td>\n",
       "      <td>0.0</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>...</td>\n",
       "      <td>1579.72</td>\n",
       "      <td>21</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1</td>\n",
       "      <td>307.262</td>\n",
       "      <td>spectra/specs_ms.pklbin</td>\n",
       "      <td>CCMSLIB00003138659</td>\n",
       "      <td>558091</td>\n",
       "      <td>UPDATE-SINGLE-ANNOTATED-BRONZE</td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>193</td>\n",
       "      <td>M+Na</td>\n",
       "      <td>NaN</td>\n",
       "      <td>1</td>\n",
       "      <td>12b-O-[octa-2Z,4E-dienoyl]-13_-isobutyroyloxy-...</td>\n",
       "      <td>isolated</td>\n",
       "      <td>Esposito</td>\n",
       "      <td>563.299</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>...</td>\n",
       "      <td>1404.67</td>\n",
       "      <td>12</td>\n",
       "      <td>[H][C@]12[C@]3([H])C=C(CO)C[C@]4([H])C(C(C)=C[...</td>\n",
       "      <td>1</td>\n",
       "      <td>563.296</td>\n",
       "      <td>spectra/specs_ms.pklbin</td>\n",
       "      <td>CCMSLIB00000840549</td>\n",
       "      <td>3.05198e+07</td>\n",
       "      <td>UPDATE-SINGLE-ANNOTATED-GOLD</td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>5 rows × 34 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "       0       1           2       3   \\\n",
       "0  #Scan#  Adduct  CAS_Number  Charge   \n",
       "1     109    M+Na         NaN       1   \n",
       "2     110    M+Na         NaN       1   \n",
       "3     140     M+H     1191419       1   \n",
       "4     193    M+Na         NaN       1   \n",
       "\n",
       "                                                  4                5   \\\n",
       "0                                      Compound_Name  Compound_Source   \n",
       "1  12b-O-[deca-2Z,4E,6E-trienoyl]-13_-isobutyroyl...         isolated   \n",
       "2  12b-O-[deca-2Z,4E-dienoyl]-13_-isobutyroyloxy-...         isolated   \n",
       "3  Spectral Match to Linolenic acid ethyl ester f...         Isolated   \n",
       "4  12b-O-[octa-2Z,4E-dienoyl]-13_-isobutyroyloxy-...         isolated   \n",
       "\n",
       "                            6          7      8          9   ...         24  \\\n",
       "0               Data_Collector  ExactMass  INCHI  INCHI_AUX  ...   RT_Query   \n",
       "1                     Esposito    589.313                    ...    1777.08   \n",
       "2                     Esposito    591.327                    ...     1851.7   \n",
       "3  Data deposited by lfnothias        0.0    NaN        NaN  ...    1579.72   \n",
       "4                     Esposito    563.299                    ...    1404.67   \n",
       "\n",
       "            25                                                 26          27  \\\n",
       "0  SharedPeaks                                             Smiles  SpecCharge   \n",
       "1           11  [H][C@]12[C@]3([H])C=C(CO)C[C@]4([H])C(C(C)=C[...           1   \n",
       "2           12  [H][C@]12[C@]3([H])C=C(CO)C[C@]4([H])C(C(C)=C[...           1   \n",
       "3           21                                                NaN           1   \n",
       "4           12  [H][C@]12[C@]3([H])C=C(CO)C[C@]4([H])C(C(C)=C[...           1   \n",
       "\n",
       "        28                       29                  30           31  \\\n",
       "0   SpecMZ             SpectrumFile          SpectrumID    TIC_Query   \n",
       "1  589.312  spectra/specs_ms.pklbin  CCMSLIB00000840338  2.92843e+06   \n",
       "2  591.326  spectra/specs_ms.pklbin  CCMSLIB00000840550  4.01904e+06   \n",
       "3  307.262  spectra/specs_ms.pklbin  CCMSLIB00003138659       558091   \n",
       "4  563.296  spectra/specs_ms.pklbin  CCMSLIB00000840549  3.05198e+07   \n",
       "\n",
       "                               32    33  \n",
       "0              UpdateWorkflowName  tags  \n",
       "1    UPDATE-SINGLE-ANNOTATED-GOLD        \n",
       "2    UPDATE-SINGLE-ANNOTATED-GOLD        \n",
       "3  UPDATE-SINGLE-ANNOTATED-BRONZE        \n",
       "4    UPDATE-SINGLE-ANNOTATED-GOLD        \n",
       "\n",
       "[5 rows x 34 columns]"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "truedf.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(884, 14)"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "resultdf = pd.read_csv(\"Sirius/zodiac_summary.csv\",  sep='\\t', header=None)\n",
    "resultdf.shape"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
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       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>0</th>\n",
       "      <th>1</th>\n",
       "      <th>2</th>\n",
       "      <th>3</th>\n",
       "      <th>4</th>\n",
       "      <th>5</th>\n",
       "      <th>6</th>\n",
       "      <th>7</th>\n",
       "      <th>8</th>\n",
       "      <th>9</th>\n",
       "      <th>10</th>\n",
       "      <th>11</th>\n",
       "      <th>12</th>\n",
       "      <th>13</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>id</td>\n",
       "      <td>SiriusMF</td>\n",
       "      <td>SiriusScore</td>\n",
       "      <td>connectingPeaks</td>\n",
       "      <td>ZodiacMF</td>\n",
       "      <td>ZodiacScore</td>\n",
       "      <td>zodiac_MF_1</td>\n",
       "      <td>zodiac_score_1</td>\n",
       "      <td>zodiac_MF_2</td>\n",
       "      <td>zodiac_score_2</td>\n",
       "      <td>zodiac_MF_3</td>\n",
       "      <td>zodiac_score_3</td>\n",
       "      <td>zodiac_MF_4</td>\n",
       "      <td>zodiac_score_4</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>1</td>\n",
       "      <td>CH3ClN2O3S</td>\n",
       "      <td>0.66221085755781</td>\n",
       "      <td>1</td>\n",
       "      <td>CH3ClN2O3S</td>\n",
       "      <td>0.7236236236236235</td>\n",
       "      <td>H3N2O4PS</td>\n",
       "      <td>0.2677677677677678</td>\n",
       "      <td>C2HF2O4P</td>\n",
       "      <td>0.008608608608608608</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>2</td>\n",
       "      <td>C2H4N2O6S</td>\n",
       "      <td>0.9462393844375407</td>\n",
       "      <td>0</td>\n",
       "      <td>C2H4N2O6S</td>\n",
       "      <td>0.9465465465465466</td>\n",
       "      <td>C3H5O7P</td>\n",
       "      <td>0.045645645645645654</td>\n",
       "      <td>C4H9O2PS2</td>\n",
       "      <td>0.0075075075075075074</td>\n",
       "      <td>C5F4O3</td>\n",
       "      <td>3.0030030030030034E-4</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>3</td>\n",
       "      <td>C5H8O2P2S2</td>\n",
       "      <td>0.999486079233349</td>\n",
       "      <td>0</td>\n",
       "      <td>C5H8O2P2S2</td>\n",
       "      <td>0.9993993993993994</td>\n",
       "      <td>C4H3ClN2O5S</td>\n",
       "      <td>6.006006006006006E-4</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>4</td>\n",
       "      <td>C6HCl2F9O3</td>\n",
       "      <td>0.8175033698480607</td>\n",
       "      <td>0</td>\n",
       "      <td>C6HCl2F9O3</td>\n",
       "      <td>0.819019019019019</td>\n",
       "      <td>C9H16Br2O3S</td>\n",
       "      <td>0.17957957957957957</td>\n",
       "      <td>not_explainable</td>\n",
       "      <td>7.007007007007007E-4</td>\n",
       "      <td>C10H9Br2FN4</td>\n",
       "      <td>5.005005005005005E-4</td>\n",
       "      <td>C12H12Br2O3</td>\n",
       "      <td>2.002002002002002E-4</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "   0           1                   2                3           4   \\\n",
       "0  id    SiriusMF         SiriusScore  connectingPeaks    ZodiacMF   \n",
       "1   1  CH3ClN2O3S    0.66221085755781                1  CH3ClN2O3S   \n",
       "2   2   C2H4N2O6S  0.9462393844375407                0   C2H4N2O6S   \n",
       "3   3  C5H8O2P2S2   0.999486079233349                0  C5H8O2P2S2   \n",
       "4   4  C6HCl2F9O3  0.8175033698480607                0  C6HCl2F9O3   \n",
       "\n",
       "                   5            6                     7                8   \\\n",
       "0         ZodiacScore  zodiac_MF_1        zodiac_score_1      zodiac_MF_2   \n",
       "1  0.7236236236236235     H3N2O4PS    0.2677677677677678         C2HF2O4P   \n",
       "2  0.9465465465465466      C3H5O7P  0.045645645645645654        C4H9O2PS2   \n",
       "3  0.9993993993993994  C4H3ClN2O5S  6.006006006006006E-4                    \n",
       "4   0.819019019019019  C9H16Br2O3S   0.17957957957957957  not_explainable   \n",
       "\n",
       "                      9            10                     11           12  \\\n",
       "0         zodiac_score_2  zodiac_MF_3         zodiac_score_3  zodiac_MF_4   \n",
       "1   0.008608608608608608                                                    \n",
       "2  0.0075075075075075074       C5F4O3  3.0030030030030034E-4                \n",
       "3                                                                           \n",
       "4   7.007007007007007E-4  C10H9Br2FN4   5.005005005005005E-4  C12H12Br2O3   \n",
       "\n",
       "                     13  \n",
       "0        zodiac_score_4  \n",
       "1                        \n",
       "2                        \n",
       "3                        \n",
       "4  2.002002002002002E-4  "
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "resultdf.head()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 66,
   "metadata": {},
   "outputs": [],
   "source": [
    "smi = list(truedf[26])\n",
    "Id = list (truedf[0])\n",
    "del smi[0]\n",
    "del Id[0]\n",
    "m = []\n",
    "for i in range(len(smi)):\n",
    "    try:\n",
    "        m.append(Chem.MolFromSmiles(smi[i]))\n",
    "    except:\n",
    "        m.append('')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 93,
   "metadata": {},
   "outputs": [],
   "source": [
    "form = []\n",
    "for i in range(len(m)):\n",
    "    try:\n",
    "        form.append(rdMD.CalcMolFormula(m[i]))\n",
    "    except:\n",
    "        form.append('')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 92,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>id</th>\n",
       "      <th>MolecularFormula</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>109</td>\n",
       "      <td>C34H46O7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>110</td>\n",
       "      <td>C34H48O7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>140</td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>193</td>\n",
       "      <td>C32H44O7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>196</td>\n",
       "      <td>C34H46O7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>197</td>\n",
       "      <td>C34H46O7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>198</td>\n",
       "      <td>C34H46O7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>199</td>\n",
       "      <td>C34H48O7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>200</td>\n",
       "      <td>C34H48O7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>228</td>\n",
       "      <td>C37H48O12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>234</td>\n",
       "      <td>C37H48O13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>237</td>\n",
       "      <td>C38H50O13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>245</td>\n",
       "      <td>C40H46O13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>249</td>\n",
       "      <td>C39H50O14</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>257</td>\n",
       "      <td>C41H54O14</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>258</td>\n",
       "      <td>C41H54O14</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>26</td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>298</td>\n",
       "      <td>C32H44O7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>308</td>\n",
       "      <td>C34H48O7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>352</td>\n",
       "      <td>C37H48O12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>358</td>\n",
       "      <td>C38H44O12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>364</td>\n",
       "      <td>C38H50O13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>368</td>\n",
       "      <td>C40H46O13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>369</td>\n",
       "      <td>C40H46O13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>374</td>\n",
       "      <td>C36H50O17</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>377</td>\n",
       "      <td>C38H54O16</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>378</td>\n",
       "      <td>C38H54O16</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>379</td>\n",
       "      <td>C38H54O16</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>408</td>\n",
       "      <td>C34H46O7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>45</td>\n",
       "      <td>C37H48O13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>456</td>\n",
       "      <td>C37H48O13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>474</td>\n",
       "      <td>C36H50O16</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>486</td>\n",
       "      <td>C36H50O17</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>497</td>\n",
       "      <td>C41H54O14</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>515</td>\n",
       "      <td>C38H52O18</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>520</td>\n",
       "      <td>C41H52O16</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>564</td>\n",
       "      <td>C32H44O7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>592</td>\n",
       "      <td>C37H48O13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>605</td>\n",
       "      <td>C36H50O16</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>666</td>\n",
       "      <td>C34H48O7</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>688</td>\n",
       "      <td>C37H48O13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>690</td>\n",
       "      <td>C38H50O13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>785</td>\n",
       "      <td>C36H50O16</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>43</th>\n",
       "      <td>8</td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>853</td>\n",
       "      <td>C37H48O12</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45</th>\n",
       "      <td>861</td>\n",
       "      <td>C38H50O13</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46</th>\n",
       "      <td>886</td>\n",
       "      <td>C41H54O14</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>923</td>\n",
       "      <td>C36H50O16</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "     id MolecularFormula\n",
       "0   109         C34H46O7\n",
       "1   110         C34H48O7\n",
       "2   140                 \n",
       "3   193         C32H44O7\n",
       "4   196         C34H46O7\n",
       "5   197         C34H46O7\n",
       "6   198         C34H46O7\n",
       "7   199         C34H48O7\n",
       "8   200         C34H48O7\n",
       "9   228        C37H48O12\n",
       "10  234        C37H48O13\n",
       "11  237        C38H50O13\n",
       "12  245        C40H46O13\n",
       "13  249        C39H50O14\n",
       "14  257        C41H54O14\n",
       "15  258        C41H54O14\n",
       "16   26                 \n",
       "17  298         C32H44O7\n",
       "18  308         C34H48O7\n",
       "19  352        C37H48O12\n",
       "20  358        C38H44O12\n",
       "21  364        C38H50O13\n",
       "22  368        C40H46O13\n",
       "23  369        C40H46O13\n",
       "24  374        C36H50O17\n",
       "25  377        C38H54O16\n",
       "26  378        C38H54O16\n",
       "27  379        C38H54O16\n",
       "28  408         C34H46O7\n",
       "29   45        C37H48O13\n",
       "30  456        C37H48O13\n",
       "31  474        C36H50O16\n",
       "32  486        C36H50O17\n",
       "33  497        C41H54O14\n",
       "34  515        C38H52O18\n",
       "35  520        C41H52O16\n",
       "36  564         C32H44O7\n",
       "37  592        C37H48O13\n",
       "38  605        C36H50O16\n",
       "39  666         C34H48O7\n",
       "40  688        C37H48O13\n",
       "41  690        C38H50O13\n",
       "42  785        C36H50O16\n",
       "43    8                 \n",
       "44  853        C37H48O12\n",
       "45  861        C38H50O13\n",
       "46  886        C41H54O14\n",
       "47  923        C36H50O16"
      ]
     },
     "execution_count": 92,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "data = {'id':Id, 'MolecularFormula': form }\n",
    "cn = ['id','MolecularFormula']\n",
    "formdata = pd.DataFrame(data, columns=cn)\n",
    "formdata"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 78,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style>\n",
       "    .dataframe thead tr:only-child th {\n",
       "        text-align: right;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: left;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>0</th>\n",
       "      <th>1</th>\n",
       "      <th>2</th>\n",
       "      <th>3</th>\n",
       "      <th>4</th>\n",
       "      <th>5</th>\n",
       "      <th>6</th>\n",
       "      <th>7</th>\n",
       "      <th>8</th>\n",
       "      <th>9</th>\n",
       "      <th>10</th>\n",
       "      <th>11</th>\n",
       "      <th>12</th>\n",
       "      <th>13</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>id</td>\n",
       "      <td>SiriusMF</td>\n",
       "      <td>SiriusScore</td>\n",
       "      <td>connectingPeaks</td>\n",
       "      <td>ZodiacMF</td>\n",
       "      <td>ZodiacScore</td>\n",
       "      <td>zodiac_MF_1</td>\n",
       "      <td>zodiac_score_1</td>\n",
       "      <td>zodiac_MF_2</td>\n",
       "      <td>zodiac_score_2</td>\n",
       "      <td>zodiac_MF_3</td>\n",
       "      <td>zodiac_score_3</td>\n",
       "      <td>zodiac_MF_4</td>\n",
       "      <td>zodiac_score_4</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>1</td>\n",
       "      <td>CH3ClN2O3S</td>\n",
       "      <td>0.66221085755781</td>\n",
       "      <td>1</td>\n",
       "      <td>CH3ClN2O3S</td>\n",
       "      <td>0.7236236236236235</td>\n",
       "      <td>H3N2O4PS</td>\n",
       "      <td>0.2677677677677678</td>\n",
       "      <td>C2HF2O4P</td>\n",
       "      <td>0.008608608608608608</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>2</td>\n",
       "      <td>C2H4N2O6S</td>\n",
       "      <td>0.9462393844375407</td>\n",
       "      <td>0</td>\n",
       "      <td>C2H4N2O6S</td>\n",
       "      <td>0.9465465465465466</td>\n",
       "      <td>C3H5O7P</td>\n",
       "      <td>0.045645645645645654</td>\n",
       "      <td>C4H9O2PS2</td>\n",
       "      <td>0.0075075075075075074</td>\n",
       "      <td>C5F4O3</td>\n",
       "      <td>3.0030030030030034E-4</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>3</td>\n",
       "      <td>C5H8O2P2S2</td>\n",
       "      <td>0.999486079233349</td>\n",
       "      <td>0</td>\n",
       "      <td>C5H8O2P2S2</td>\n",
       "      <td>0.9993993993993994</td>\n",
       "      <td>C4H3ClN2O5S</td>\n",
       "      <td>6.006006006006006E-4</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>4</td>\n",
       "      <td>C6HCl2F9O3</td>\n",
       "      <td>0.8175033698480607</td>\n",
       "      <td>0</td>\n",
       "      <td>C6HCl2F9O3</td>\n",
       "      <td>0.819019019019019</td>\n",
       "      <td>C9H16Br2O3S</td>\n",
       "      <td>0.17957957957957957</td>\n",
       "      <td>not_explainable</td>\n",
       "      <td>7.007007007007007E-4</td>\n",
       "      <td>C10H9Br2FN4</td>\n",
       "      <td>5.005005005005005E-4</td>\n",
       "      <td>C12H12Br2O3</td>\n",
       "      <td>2.002002002002002E-4</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>5</td>\n",
       "      <td>C16H6Cl4N2O4</td>\n",
       "      <td>0.7375350744226321</td>\n",
       "      <td>0</td>\n",
       "      <td>C16H6Cl4N2O4</td>\n",
       "      <td>0.7424424424424425</td>\n",
       "      <td>C10H12Cl6N4O2</td>\n",
       "      <td>0.06516516516516516</td>\n",
       "      <td>C15H11Cl5O4</td>\n",
       "      <td>0.060060060060060066</td>\n",
       "      <td>C15H8Cl2N2O3S3</td>\n",
       "      <td>0.05575575575575576</td>\n",
       "      <td>C15H8ClIO5</td>\n",
       "      <td>0.013613613613613617</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>6</td>\n",
       "      <td>C14H29NO</td>\n",
       "      <td>0.9999999999875819</td>\n",
       "      <td>25</td>\n",
       "      <td>C14H29NO</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>7</td>\n",
       "      <td>C16H31NO</td>\n",
       "      <td>1.0</td>\n",
       "      <td>26</td>\n",
       "      <td>C16H31NO</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>800</td>\n",
       "      <td>C44H52N2O15</td>\n",
       "      <td>0.8120298528515332</td>\n",
       "      <td>133</td>\n",
       "      <td>C44H52N2O15</td>\n",
       "      <td>0.9976976976976978</td>\n",
       "      <td>C40H48N8O13</td>\n",
       "      <td>0.0021021021021021026</td>\n",
       "      <td>C39H52N4O17</td>\n",
       "      <td>2.002002002002002E-4</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>8</td>\n",
       "      <td>C16H30O</td>\n",
       "      <td>0.9999999999983826</td>\n",
       "      <td>13</td>\n",
       "      <td>C16H30O</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>801</td>\n",
       "      <td>C44H44N8O11</td>\n",
       "      <td>0.46734802516864105</td>\n",
       "      <td>123</td>\n",
       "      <td>C48H48N2O13</td>\n",
       "      <td>0.994894894894895</td>\n",
       "      <td>C49H49FN2O9S</td>\n",
       "      <td>0.003103103103103103</td>\n",
       "      <td>C45H52N2O13S</td>\n",
       "      <td>0.0011011011011011012</td>\n",
       "      <td>C52H45FN2O9</td>\n",
       "      <td>9.009009009009008E-4</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>9</td>\n",
       "      <td>C17H33NO</td>\n",
       "      <td>0.9999997711512802</td>\n",
       "      <td>22</td>\n",
       "      <td>C17H33NO</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>802</td>\n",
       "      <td>C52H48N2O8S</td>\n",
       "      <td>0.9774293403730157</td>\n",
       "      <td>88</td>\n",
       "      <td>C52H48N2O8S</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>803</td>\n",
       "      <td>C34H47N9O15</td>\n",
       "      <td>0.2629940668070859</td>\n",
       "      <td>51</td>\n",
       "      <td>C38H51N3O17</td>\n",
       "      <td>0.36586586586586584</td>\n",
       "      <td>C43H51NO15</td>\n",
       "      <td>0.17897897897897896</td>\n",
       "      <td>C34H47N9O15</td>\n",
       "      <td>0.13303303303303304</td>\n",
       "      <td>C44H49F2NO12</td>\n",
       "      <td>0.0953953953953954</td>\n",
       "      <td>C37H51N5O16</td>\n",
       "      <td>0.06886886886886888</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>804</td>\n",
       "      <td>C38H48N10O14</td>\n",
       "      <td>0.3822159764673473</td>\n",
       "      <td>98</td>\n",
       "      <td>C35H56N4O21</td>\n",
       "      <td>0.9992992992992993</td>\n",
       "      <td>C46H52N4O11S</td>\n",
       "      <td>5.005005005005005E-4</td>\n",
       "      <td>C44H56N2O12S2</td>\n",
       "      <td>2.002002002002002E-4</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>805</td>\n",
       "      <td>C38H48N10O14</td>\n",
       "      <td>0.5671108493611084</td>\n",
       "      <td>56</td>\n",
       "      <td>C42H52N4O16</td>\n",
       "      <td>0.6248248248248247</td>\n",
       "      <td>C38H48N10O14</td>\n",
       "      <td>0.37327327327327336</td>\n",
       "      <td>C49H48N4O11</td>\n",
       "      <td>0.0016016016016016017</td>\n",
       "      <td>C36H52N8O15S</td>\n",
       "      <td>2.002002002002002E-4</td>\n",
       "      <td>C43H52N2O17</td>\n",
       "      <td>1.001001001001001E-4</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>806</td>\n",
       "      <td>C50H61O5PS3</td>\n",
       "      <td>0.8008959942873056</td>\n",
       "      <td>13</td>\n",
       "      <td>C50H61O5PS3</td>\n",
       "      <td>0.7917917917917918</td>\n",
       "      <td>C43H64O10S4</td>\n",
       "      <td>0.20780780780780783</td>\n",
       "      <td>C54H60O2S4</td>\n",
       "      <td>4.004004004004004E-4</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>807</td>\n",
       "      <td>C40H49F3N4O15</td>\n",
       "      <td>0.5912911530979006</td>\n",
       "      <td>107</td>\n",
       "      <td>C42H54N6O11S2</td>\n",
       "      <td>0.34224224224224226</td>\n",
       "      <td>C35H50N10O15S</td>\n",
       "      <td>0.3191191191191191</td>\n",
       "      <td>C41H51N6O14P</td>\n",
       "      <td>0.17817817817817821</td>\n",
       "      <td>C46H48F2N6O8S</td>\n",
       "      <td>0.07567567567567567</td>\n",
       "      <td>C47H54N4O7S3</td>\n",
       "      <td>0.03883883883883884</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>808</td>\n",
       "      <td>C55H50N2O9</td>\n",
       "      <td>0.769739860894117</td>\n",
       "      <td>119</td>\n",
       "      <td>C55H50N2O9</td>\n",
       "      <td>0.9774774774774776</td>\n",
       "      <td>C44H50N8O12</td>\n",
       "      <td>0.00870870870870871</td>\n",
       "      <td>C48H47FN8O8</td>\n",
       "      <td>0.006006006006006007</td>\n",
       "      <td>C43H54N4O16</td>\n",
       "      <td>0.005205205205205206</td>\n",
       "      <td>C49H50N6O10</td>\n",
       "      <td>0.0026026026026026022</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>809</td>\n",
       "      <td>C37H60N8O11S3</td>\n",
       "      <td>0.1464779897281171</td>\n",
       "      <td>7</td>\n",
       "      <td>C37H60N8O11S3</td>\n",
       "      <td>0.13733733733733736</td>\n",
       "      <td>C38H60N6O12S3</td>\n",
       "      <td>0.11781781781781782</td>\n",
       "      <td>C41H51F3N8O9S</td>\n",
       "      <td>0.08668668668668669</td>\n",
       "      <td>C39H52N8O16</td>\n",
       "      <td>0.05175175175175176</td>\n",
       "      <td>C47H52N8O6S2</td>\n",
       "      <td>0.04164164164164165</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>810</td>\n",
       "      <td>C44H56N4O16</td>\n",
       "      <td>0.4359241754015784</td>\n",
       "      <td>66</td>\n",
       "      <td>C49H56N2O14</td>\n",
       "      <td>0.9226226226226227</td>\n",
       "      <td>C45H52N8O12</td>\n",
       "      <td>0.05685685685685686</td>\n",
       "      <td>C44H56N4O16</td>\n",
       "      <td>0.01981981981981982</td>\n",
       "      <td>C53H53FN2O10</td>\n",
       "      <td>6.006006006006007E-4</td>\n",
       "      <td>C50H52N6O10</td>\n",
       "      <td>1.001001001001001E-4</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>814</td>\n",
       "      <td>C24H32O5</td>\n",
       "      <td>0.9632343112438558</td>\n",
       "      <td>144</td>\n",
       "      <td>C24H32O5</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>815</td>\n",
       "      <td>C24H28B2O4</td>\n",
       "      <td>0.9998445971169789</td>\n",
       "      <td>86</td>\n",
       "      <td>C24H28B2O4</td>\n",
       "      <td>0.9998998998998998</td>\n",
       "      <td>C22H26B2N3O3</td>\n",
       "      <td>1.001001001001001E-4</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>816</td>\n",
       "      <td>C24H32O5</td>\n",
       "      <td>0.9757946907069067</td>\n",
       "      <td>144</td>\n",
       "      <td>C24H32O5</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>817</td>\n",
       "      <td>C24H35F5N4O6</td>\n",
       "      <td>0.2722415923681552</td>\n",
       "      <td>143</td>\n",
       "      <td>C31H38O10</td>\n",
       "      <td>0.9818818818818821</td>\n",
       "      <td>C29H35FN4O7</td>\n",
       "      <td>0.01811811811811812</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>818</td>\n",
       "      <td>C29H42F4N6O4</td>\n",
       "      <td>0.3007231598851638</td>\n",
       "      <td>38</td>\n",
       "      <td>C33H46N2O9</td>\n",
       "      <td>0.3584584584584584</td>\n",
       "      <td>C32H41F3N6O3</td>\n",
       "      <td>0.15105105105105104</td>\n",
       "      <td>C29H42F4N6O4</td>\n",
       "      <td>0.14184184184184184</td>\n",
       "      <td>C31H45F3N2O7</td>\n",
       "      <td>0.10760760760760762</td>\n",
       "      <td>C31H43FN6O6</td>\n",
       "      <td>0.05875875875875876</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>819</td>\n",
       "      <td>C29H38F4N4O7</td>\n",
       "      <td>0.8589039172689089</td>\n",
       "      <td>0</td>\n",
       "      <td>C29H38F4N4O7</td>\n",
       "      <td>0.8538538538538539</td>\n",
       "      <td>C32H37F3N4O6</td>\n",
       "      <td>0.12412412412412413</td>\n",
       "      <td>C33H33F3N8O2</td>\n",
       "      <td>0.010210210210210211</td>\n",
       "      <td>C30H34F4N8O3</td>\n",
       "      <td>0.007707707707707709</td>\n",
       "      <td>C32H37F7N2O3</td>\n",
       "      <td>0.0031031031031031036</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>820</td>\n",
       "      <td>C34H36B2N4O6</td>\n",
       "      <td>0.974798565889379</td>\n",
       "      <td>13</td>\n",
       "      <td>C34H36B2N4O6</td>\n",
       "      <td>0.9876876876876878</td>\n",
       "      <td>C36H32B2F4N4</td>\n",
       "      <td>0.012312312312312314</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>821</td>\n",
       "      <td>C32H40F4N4O7</td>\n",
       "      <td>0.5147066202633876</td>\n",
       "      <td>192</td>\n",
       "      <td>C36H44O12</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>822</td>\n",
       "      <td>C33H44N6O11</td>\n",
       "      <td>0.5471704904198941</td>\n",
       "      <td>200</td>\n",
       "      <td>C33H44N6O11</td>\n",
       "      <td>0.6683683683683684</td>\n",
       "      <td>C41H50O6P2</td>\n",
       "      <td>0.3096096096096096</td>\n",
       "      <td>C37H48O13</td>\n",
       "      <td>0.015515515515515516</td>\n",
       "      <td>C34H55O9P3</td>\n",
       "      <td>0.006406406406406407</td>\n",
       "      <td>C41H48O8S</td>\n",
       "      <td>1.001001001001001E-4</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>854</th>\n",
       "      <td>189</td>\n",
       "      <td>C26H44B2N2O6S</td>\n",
       "      <td>0.9978103669177876</td>\n",
       "      <td>62</td>\n",
       "      <td>C23H40B2N6O7</td>\n",
       "      <td>0.717117117117117</td>\n",
       "      <td>C34H40B2O4</td>\n",
       "      <td>0.2828828828828829</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>855</th>\n",
       "      <td>80</td>\n",
       "      <td>C12H26O7</td>\n",
       "      <td>0.8607081889008988</td>\n",
       "      <td>1</td>\n",
       "      <td>C12H26O7</td>\n",
       "      <td>0.8617617617617619</td>\n",
       "      <td>C12H22B2O6</td>\n",
       "      <td>0.13823823823823825</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>856</th>\n",
       "      <td>81</td>\n",
       "      <td>C12H23F3O5</td>\n",
       "      <td>0.931366317612885</td>\n",
       "      <td>3</td>\n",
       "      <td>C12H23F3O5</td>\n",
       "      <td>0.9319319319319321</td>\n",
       "      <td>C10H20N6O5</td>\n",
       "      <td>0.06446446446446447</td>\n",
       "      <td>C18H24O2S</td>\n",
       "      <td>0.001801801801801802</td>\n",
       "      <td>C14H20N6S</td>\n",
       "      <td>0.0011011011011011012</td>\n",
       "      <td>C16H16BN5O</td>\n",
       "      <td>2.002002002002002E-4</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>857</th>\n",
       "      <td>82</td>\n",
       "      <td>C20H36O4</td>\n",
       "      <td>0.9991105248459519</td>\n",
       "      <td>3</td>\n",
       "      <td>C20H36O4</td>\n",
       "      <td>0.9995995995995995</td>\n",
       "      <td>C18H34N3O3</td>\n",
       "      <td>4.004004004004004E-4</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>858</th>\n",
       "      <td>83</td>\n",
       "      <td>C18H30N6O2</td>\n",
       "      <td>0.9915681404808042</td>\n",
       "      <td>0</td>\n",
       "      <td>C18H30N6O2</td>\n",
       "      <td>0.9914914914914917</td>\n",
       "      <td>C20H32N3O3</td>\n",
       "      <td>0.003303303303303303</td>\n",
       "      <td>C20H33F3O2</td>\n",
       "      <td>0.002902902902902903</td>\n",
       "      <td>C17H34N2O6</td>\n",
       "      <td>0.002102102102102102</td>\n",
       "      <td>C19H41P3</td>\n",
       "      <td>1.001001001001001E-4</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>859</th>\n",
       "      <td>84</td>\n",
       "      <td>C24H28O3</td>\n",
       "      <td>0.9904679845520213</td>\n",
       "      <td>88</td>\n",
       "      <td>C24H28O3</td>\n",
       "      <td>0.9994994994994995</td>\n",
       "      <td>C21H29FO4</td>\n",
       "      <td>5.005005005005005E-4</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>860</th>\n",
       "      <td>85</td>\n",
       "      <td>C24H30O4</td>\n",
       "      <td>0.9924879266391273</td>\n",
       "      <td>204</td>\n",
       "      <td>C24H30O4</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>861</th>\n",
       "      <td>86</td>\n",
       "      <td>C24H30O4</td>\n",
       "      <td>0.9890841764954973</td>\n",
       "      <td>189</td>\n",
       "      <td>C24H30O4</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>862</th>\n",
       "      <td>87</td>\n",
       "      <td>C27H40</td>\n",
       "      <td>0.9991120730742431</td>\n",
       "      <td>22</td>\n",
       "      <td>C27H40</td>\n",
       "      <td>0.998998998998999</td>\n",
       "      <td>C24H41FO</td>\n",
       "      <td>0.001001001001001001</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>863</th>\n",
       "      <td>88</td>\n",
       "      <td>C22H36B2O4</td>\n",
       "      <td>0.6947478861300287</td>\n",
       "      <td>0</td>\n",
       "      <td>C22H36B2O4</td>\n",
       "      <td>0.6922922922922923</td>\n",
       "      <td>C18H36N6O3</td>\n",
       "      <td>0.2732732732732733</td>\n",
       "      <td>C22H40O5</td>\n",
       "      <td>0.03393393393393393</td>\n",
       "      <td>C23H38F2O2</td>\n",
       "      <td>5.005005005005005E-4</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>864</th>\n",
       "      <td>89</td>\n",
       "      <td>C20H34N6O3</td>\n",
       "      <td>0.5479285741518728</td>\n",
       "      <td>0</td>\n",
       "      <td>C20H34N6O3</td>\n",
       "      <td>0.5523523523523524</td>\n",
       "      <td>C22H37F3O3</td>\n",
       "      <td>0.2485485485485486</td>\n",
       "      <td>C18H39N4O4P</td>\n",
       "      <td>0.1605605605605606</td>\n",
       "      <td>C24H34B2O4</td>\n",
       "      <td>0.037437437437437444</td>\n",
       "      <td>C22H36N3O4</td>\n",
       "      <td>0.001001001001001001</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>865</th>\n",
       "      <td>190</td>\n",
       "      <td>C31H36O9</td>\n",
       "      <td>0.3913430765100123</td>\n",
       "      <td>287</td>\n",
       "      <td>C31H36O9</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>866</th>\n",
       "      <td>191</td>\n",
       "      <td>C28H37FO10</td>\n",
       "      <td>0.8882171169447974</td>\n",
       "      <td>274</td>\n",
       "      <td>C31H36O9</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>867</th>\n",
       "      <td>192</td>\n",
       "      <td>C27H33F3N4O4</td>\n",
       "      <td>0.4717471840373025</td>\n",
       "      <td>72</td>\n",
       "      <td>C28H38O10</td>\n",
       "      <td>0.9987987987987987</td>\n",
       "      <td>C24H34F4N4O5</td>\n",
       "      <td>7.007007007007007E-4</td>\n",
       "      <td>C27H33F3N4O4</td>\n",
       "      <td>5.005005005005005E-4</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>868</th>\n",
       "      <td>193</td>\n",
       "      <td>C30H43F3O5</td>\n",
       "      <td>0.9964359755522406</td>\n",
       "      <td>57</td>\n",
       "      <td>C30H43F3O5</td>\n",
       "      <td>0.9917917917917918</td>\n",
       "      <td>C36H41FO3</td>\n",
       "      <td>0.005405405405405406</td>\n",
       "      <td>C30H41FN4O4</td>\n",
       "      <td>0.0027027027027027033</td>\n",
       "      <td>C28H36B2N6O4</td>\n",
       "      <td>1.001001001001001E-4</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>869</th>\n",
       "      <td>194</td>\n",
       "      <td>C29H44B2N2O8</td>\n",
       "      <td>0.9999671778768064</td>\n",
       "      <td>0</td>\n",
       "      <td>C29H44B2N2O8</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>870</th>\n",
       "      <td>195</td>\n",
       "      <td>C31H42O10</td>\n",
       "      <td>0.45572267343401734</td>\n",
       "      <td>125</td>\n",
       "      <td>C31H42O10</td>\n",
       "      <td>0.9997997997997997</td>\n",
       "      <td>C32H40F2O7</td>\n",
       "      <td>2.002002002002002E-4</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>871</th>\n",
       "      <td>196</td>\n",
       "      <td>C29H42BN5O6</td>\n",
       "      <td>0.5553850579597054</td>\n",
       "      <td>61</td>\n",
       "      <td>C27H43FN6O6</td>\n",
       "      <td>0.34274274274274275</td>\n",
       "      <td>C27H46N6O5S</td>\n",
       "      <td>0.3424424424424425</td>\n",
       "      <td>C29H42BN5O6</td>\n",
       "      <td>0.2803803803803804</td>\n",
       "      <td>C26H50N2O9S</td>\n",
       "      <td>0.02972972972972973</td>\n",
       "      <td>C27H45F7O4</td>\n",
       "      <td>0.0016016016016016017</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>872</th>\n",
       "      <td>197</td>\n",
       "      <td>C34H46O7</td>\n",
       "      <td>0.9784831603730737</td>\n",
       "      <td>69</td>\n",
       "      <td>C34H46O7</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>873</th>\n",
       "      <td>198</td>\n",
       "      <td>C29H41FN6O6</td>\n",
       "      <td>0.6424545168943631</td>\n",
       "      <td>89</td>\n",
       "      <td>C36H44O7</td>\n",
       "      <td>0.9903903903903903</td>\n",
       "      <td>C33H45FO8</td>\n",
       "      <td>0.004504504504504505</td>\n",
       "      <td>C31H44N2O9</td>\n",
       "      <td>0.003603603603603604</td>\n",
       "      <td>C34H43F3O5</td>\n",
       "      <td>8.008008008008008E-4</td>\n",
       "      <td>C31H44F4O6</td>\n",
       "      <td>7.007007007007007E-4</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>874</th>\n",
       "      <td>199</td>\n",
       "      <td>C35H46F2O4</td>\n",
       "      <td>0.8352689967568098</td>\n",
       "      <td>56</td>\n",
       "      <td>C35H46F2O4</td>\n",
       "      <td>0.7079079079079078</td>\n",
       "      <td>C32H47F3O5</td>\n",
       "      <td>0.2703703703703704</td>\n",
       "      <td>C34H48O7</td>\n",
       "      <td>0.021721721721721727</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>875</th>\n",
       "      <td>90</td>\n",
       "      <td>C29H46O</td>\n",
       "      <td>0.9821526968919775</td>\n",
       "      <td>22</td>\n",
       "      <td>C29H46O</td>\n",
       "      <td>0.9934934934934936</td>\n",
       "      <td>C26H47FO2</td>\n",
       "      <td>0.0065065065065065065</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>876</th>\n",
       "      <td>92</td>\n",
       "      <td>C27H38B2O2</td>\n",
       "      <td>1.0</td>\n",
       "      <td>25</td>\n",
       "      <td>C27H38B2O2</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>877</th>\n",
       "      <td>93</td>\n",
       "      <td>C24H32O6</td>\n",
       "      <td>0.9860651969291293</td>\n",
       "      <td>118</td>\n",
       "      <td>C24H32O6</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>878</th>\n",
       "      <td>94</td>\n",
       "      <td>C30H46O</td>\n",
       "      <td>0.6267907851338708</td>\n",
       "      <td>1</td>\n",
       "      <td>C30H46O</td>\n",
       "      <td>0.6267267267267267</td>\n",
       "      <td>C24H46BNO4</td>\n",
       "      <td>0.1345345345345345</td>\n",
       "      <td>C27H47FO2</td>\n",
       "      <td>0.11221221221221223</td>\n",
       "      <td>C19H46N6O4</td>\n",
       "      <td>0.10200200200200199</td>\n",
       "      <td>C27H50OS</td>\n",
       "      <td>0.024524524524524527</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>879</th>\n",
       "      <td>95</td>\n",
       "      <td>C30H46</td>\n",
       "      <td>0.9993597443292527</td>\n",
       "      <td>32</td>\n",
       "      <td>C30H46</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>880</th>\n",
       "      <td>96</td>\n",
       "      <td>C30H46O2</td>\n",
       "      <td>0.9708099780110165</td>\n",
       "      <td>43</td>\n",
       "      <td>C30H46O2</td>\n",
       "      <td>0.9936936936936939</td>\n",
       "      <td>C27H47FO3</td>\n",
       "      <td>0.006306306306306307</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>881</th>\n",
       "      <td>97</td>\n",
       "      <td>C26H32O5</td>\n",
       "      <td>0.9951948944795946</td>\n",
       "      <td>197</td>\n",
       "      <td>C26H32O5</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>882</th>\n",
       "      <td>98</td>\n",
       "      <td>C26H34O6</td>\n",
       "      <td>0.9270058727998006</td>\n",
       "      <td>284</td>\n",
       "      <td>C26H34O6</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>883</th>\n",
       "      <td>99</td>\n",
       "      <td>C30H50O2</td>\n",
       "      <td>0.522413929394695</td>\n",
       "      <td>1</td>\n",
       "      <td>C30H50O2</td>\n",
       "      <td>0.5132132132132132</td>\n",
       "      <td>C27H51FO3</td>\n",
       "      <td>0.27817817817817825</td>\n",
       "      <td>C24H50BNO5</td>\n",
       "      <td>0.2065065065065065</td>\n",
       "      <td>C26H53NO2P</td>\n",
       "      <td>0.0014014014014014017</td>\n",
       "      <td>C25H50N2O4</td>\n",
       "      <td>5.005005005005005E-4</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>884 rows × 14 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "      0              1                    2                3              4   \\\n",
       "0     id       SiriusMF          SiriusScore  connectingPeaks       ZodiacMF   \n",
       "1      1     CH3ClN2O3S     0.66221085755781                1     CH3ClN2O3S   \n",
       "2      2      C2H4N2O6S   0.9462393844375407                0      C2H4N2O6S   \n",
       "3      3     C5H8O2P2S2    0.999486079233349                0     C5H8O2P2S2   \n",
       "4      4     C6HCl2F9O3   0.8175033698480607                0     C6HCl2F9O3   \n",
       "5      5   C16H6Cl4N2O4   0.7375350744226321                0   C16H6Cl4N2O4   \n",
       "6      6       C14H29NO   0.9999999999875819               25       C14H29NO   \n",
       "7      7       C16H31NO                  1.0               26       C16H31NO   \n",
       "8    800    C44H52N2O15   0.8120298528515332              133    C44H52N2O15   \n",
       "9      8        C16H30O   0.9999999999983826               13        C16H30O   \n",
       "10   801    C44H44N8O11  0.46734802516864105              123    C48H48N2O13   \n",
       "11     9       C17H33NO   0.9999997711512802               22       C17H33NO   \n",
       "12   802    C52H48N2O8S   0.9774293403730157               88    C52H48N2O8S   \n",
       "13   803    C34H47N9O15   0.2629940668070859               51    C38H51N3O17   \n",
       "14   804   C38H48N10O14   0.3822159764673473               98    C35H56N4O21   \n",
       "15   805   C38H48N10O14   0.5671108493611084               56    C42H52N4O16   \n",
       "16   806    C50H61O5PS3   0.8008959942873056               13    C50H61O5PS3   \n",
       "17   807  C40H49F3N4O15   0.5912911530979006              107  C42H54N6O11S2   \n",
       "18   808     C55H50N2O9    0.769739860894117              119     C55H50N2O9   \n",
       "19   809  C37H60N8O11S3   0.1464779897281171                7  C37H60N8O11S3   \n",
       "20   810    C44H56N4O16   0.4359241754015784               66    C49H56N2O14   \n",
       "21   814       C24H32O5   0.9632343112438558              144       C24H32O5   \n",
       "22   815     C24H28B2O4   0.9998445971169789               86     C24H28B2O4   \n",
       "23   816       C24H32O5   0.9757946907069067              144       C24H32O5   \n",
       "24   817   C24H35F5N4O6   0.2722415923681552              143      C31H38O10   \n",
       "25   818   C29H42F4N6O4   0.3007231598851638               38     C33H46N2O9   \n",
       "26   819   C29H38F4N4O7   0.8589039172689089                0   C29H38F4N4O7   \n",
       "27   820   C34H36B2N4O6    0.974798565889379               13   C34H36B2N4O6   \n",
       "28   821   C32H40F4N4O7   0.5147066202633876              192      C36H44O12   \n",
       "29   822    C33H44N6O11   0.5471704904198941              200    C33H44N6O11   \n",
       "..   ...            ...                  ...              ...            ...   \n",
       "854  189  C26H44B2N2O6S   0.9978103669177876               62   C23H40B2N6O7   \n",
       "855   80       C12H26O7   0.8607081889008988                1       C12H26O7   \n",
       "856   81     C12H23F3O5    0.931366317612885                3     C12H23F3O5   \n",
       "857   82       C20H36O4   0.9991105248459519                3       C20H36O4   \n",
       "858   83     C18H30N6O2   0.9915681404808042                0     C18H30N6O2   \n",
       "859   84       C24H28O3   0.9904679845520213               88       C24H28O3   \n",
       "860   85       C24H30O4   0.9924879266391273              204       C24H30O4   \n",
       "861   86       C24H30O4   0.9890841764954973              189       C24H30O4   \n",
       "862   87         C27H40   0.9991120730742431               22         C27H40   \n",
       "863   88     C22H36B2O4   0.6947478861300287                0     C22H36B2O4   \n",
       "864   89     C20H34N6O3   0.5479285741518728                0     C20H34N6O3   \n",
       "865  190       C31H36O9   0.3913430765100123              287       C31H36O9   \n",
       "866  191     C28H37FO10   0.8882171169447974              274       C31H36O9   \n",
       "867  192   C27H33F3N4O4   0.4717471840373025               72      C28H38O10   \n",
       "868  193     C30H43F3O5   0.9964359755522406               57     C30H43F3O5   \n",
       "869  194   C29H44B2N2O8   0.9999671778768064                0   C29H44B2N2O8   \n",
       "870  195      C31H42O10  0.45572267343401734              125      C31H42O10   \n",
       "871  196    C29H42BN5O6   0.5553850579597054               61    C27H43FN6O6   \n",
       "872  197       C34H46O7   0.9784831603730737               69       C34H46O7   \n",
       "873  198    C29H41FN6O6   0.6424545168943631               89       C36H44O7   \n",
       "874  199     C35H46F2O4   0.8352689967568098               56     C35H46F2O4   \n",
       "875   90        C29H46O   0.9821526968919775               22        C29H46O   \n",
       "876   92     C27H38B2O2                  1.0               25     C27H38B2O2   \n",
       "877   93       C24H32O6   0.9860651969291293              118       C24H32O6   \n",
       "878   94        C30H46O   0.6267907851338708                1        C30H46O   \n",
       "879   95         C30H46   0.9993597443292527               32         C30H46   \n",
       "880   96       C30H46O2   0.9708099780110165               43       C30H46O2   \n",
       "881   97       C26H32O5   0.9951948944795946              197       C26H32O5   \n",
       "882   98       C26H34O6   0.9270058727998006              284       C26H34O6   \n",
       "883   99       C30H50O2    0.522413929394695                1       C30H50O2   \n",
       "\n",
       "                      5              6                      7   \\\n",
       "0            ZodiacScore    zodiac_MF_1         zodiac_score_1   \n",
       "1     0.7236236236236235       H3N2O4PS     0.2677677677677678   \n",
       "2     0.9465465465465466        C3H5O7P   0.045645645645645654   \n",
       "3     0.9993993993993994    C4H3ClN2O5S   6.006006006006006E-4   \n",
       "4      0.819019019019019    C9H16Br2O3S    0.17957957957957957   \n",
       "5     0.7424424424424425  C10H12Cl6N4O2    0.06516516516516516   \n",
       "6     0.9999999999999999                                         \n",
       "7     0.9999999999999999                                         \n",
       "8     0.9976976976976978    C40H48N8O13  0.0021021021021021026   \n",
       "9     0.9999999999999999                                         \n",
       "10     0.994894894894895   C49H49FN2O9S   0.003103103103103103   \n",
       "11    0.9999999999999999                                         \n",
       "12    0.9999999999999999                                         \n",
       "13   0.36586586586586584     C43H51NO15    0.17897897897897896   \n",
       "14    0.9992992992992993   C46H52N4O11S   5.005005005005005E-4   \n",
       "15    0.6248248248248247   C38H48N10O14    0.37327327327327336   \n",
       "16    0.7917917917917918    C43H64O10S4    0.20780780780780783   \n",
       "17   0.34224224224224226  C35H50N10O15S     0.3191191191191191   \n",
       "18    0.9774774774774776    C44H50N8O12    0.00870870870870871   \n",
       "19   0.13733733733733736  C38H60N6O12S3    0.11781781781781782   \n",
       "20    0.9226226226226227    C45H52N8O12    0.05685685685685686   \n",
       "21    0.9999999999999999                                         \n",
       "22    0.9998998998998998   C22H26B2N3O3   1.001001001001001E-4   \n",
       "23    0.9999999999999999                                         \n",
       "24    0.9818818818818821    C29H35FN4O7    0.01811811811811812   \n",
       "25    0.3584584584584584   C32H41F3N6O3    0.15105105105105104   \n",
       "26    0.8538538538538539   C32H37F3N4O6    0.12412412412412413   \n",
       "27    0.9876876876876878   C36H32B2F4N4   0.012312312312312314   \n",
       "28    0.9999999999999999                                         \n",
       "29    0.6683683683683684     C41H50O6P2     0.3096096096096096   \n",
       "..                   ...            ...                    ...   \n",
       "854    0.717117117117117     C34H40B2O4     0.2828828828828829   \n",
       "855   0.8617617617617619     C12H22B2O6    0.13823823823823825   \n",
       "856   0.9319319319319321     C10H20N6O5    0.06446446446446447   \n",
       "857   0.9995995995995995     C18H34N3O3   4.004004004004004E-4   \n",
       "858   0.9914914914914917     C20H32N3O3   0.003303303303303303   \n",
       "859   0.9994994994994995      C21H29FO4   5.005005005005005E-4   \n",
       "860   0.9999999999999999                                         \n",
       "861   0.9999999999999999                                         \n",
       "862    0.998998998998999       C24H41FO   0.001001001001001001   \n",
       "863   0.6922922922922923     C18H36N6O3     0.2732732732732733   \n",
       "864   0.5523523523523524     C22H37F3O3     0.2485485485485486   \n",
       "865   0.9999999999999999                                         \n",
       "866   0.9999999999999999                                         \n",
       "867   0.9987987987987987   C24H34F4N4O5   7.007007007007007E-4   \n",
       "868   0.9917917917917918      C36H41FO3   0.005405405405405406   \n",
       "869   0.9999999999999999                                         \n",
       "870   0.9997997997997997     C32H40F2O7   2.002002002002002E-4   \n",
       "871  0.34274274274274275    C27H46N6O5S     0.3424424424424425   \n",
       "872   0.9999999999999999                                         \n",
       "873   0.9903903903903903      C33H45FO8   0.004504504504504505   \n",
       "874   0.7079079079079078     C32H47F3O5     0.2703703703703704   \n",
       "875   0.9934934934934936      C26H47FO2  0.0065065065065065065   \n",
       "876   0.9999999999999999                                         \n",
       "877   0.9999999999999999                                         \n",
       "878   0.6267267267267267     C24H46BNO4     0.1345345345345345   \n",
       "879   0.9999999999999999                                         \n",
       "880   0.9936936936936939      C27H47FO3   0.006306306306306307   \n",
       "881   0.9999999999999999                                         \n",
       "882   0.9999999999999999                                         \n",
       "883   0.5132132132132132      C27H51FO3    0.27817817817817825   \n",
       "\n",
       "                  8                      9               10  \\\n",
       "0        zodiac_MF_2         zodiac_score_2     zodiac_MF_3   \n",
       "1           C2HF2O4P   0.008608608608608608                   \n",
       "2          C4H9O2PS2  0.0075075075075075074          C5F4O3   \n",
       "3                                                             \n",
       "4    not_explainable   7.007007007007007E-4     C10H9Br2FN4   \n",
       "5        C15H11Cl5O4   0.060060060060060066  C15H8Cl2N2O3S3   \n",
       "6                                                             \n",
       "7                                                             \n",
       "8        C39H52N4O17   2.002002002002002E-4                   \n",
       "9                                                             \n",
       "10      C45H52N2O13S  0.0011011011011011012     C52H45FN2O9   \n",
       "11                                                            \n",
       "12                                                            \n",
       "13       C34H47N9O15    0.13303303303303304    C44H49F2NO12   \n",
       "14     C44H56N2O12S2   2.002002002002002E-4                   \n",
       "15       C49H48N4O11  0.0016016016016016017    C36H52N8O15S   \n",
       "16        C54H60O2S4   4.004004004004004E-4                   \n",
       "17      C41H51N6O14P    0.17817817817817821   C46H48F2N6O8S   \n",
       "18       C48H47FN8O8   0.006006006006006007     C43H54N4O16   \n",
       "19     C41H51F3N8O9S    0.08668668668668669     C39H52N8O16   \n",
       "20       C44H56N4O16    0.01981981981981982    C53H53FN2O10   \n",
       "21                                                            \n",
       "22                                                            \n",
       "23                                                            \n",
       "24                                                            \n",
       "25      C29H42F4N6O4    0.14184184184184184    C31H45F3N2O7   \n",
       "26      C33H33F3N8O2   0.010210210210210211    C30H34F4N8O3   \n",
       "27                                                            \n",
       "28                                                            \n",
       "29         C37H48O13   0.015515515515515516      C34H55O9P3   \n",
       "..               ...                    ...             ...   \n",
       "854                                                           \n",
       "855                                                           \n",
       "856        C18H24O2S   0.001801801801801802       C14H20N6S   \n",
       "857                                                           \n",
       "858       C20H33F3O2   0.002902902902902903      C17H34N2O6   \n",
       "859                                                           \n",
       "860                                                           \n",
       "861                                                           \n",
       "862                                                           \n",
       "863         C22H40O5    0.03393393393393393      C23H38F2O2   \n",
       "864      C18H39N4O4P     0.1605605605605606      C24H34B2O4   \n",
       "865                                                           \n",
       "866                                                           \n",
       "867     C27H33F3N4O4   5.005005005005005E-4                   \n",
       "868      C30H41FN4O4  0.0027027027027027033    C28H36B2N6O4   \n",
       "869                                                           \n",
       "870                                                           \n",
       "871      C29H42BN5O6     0.2803803803803804     C26H50N2O9S   \n",
       "872                                                           \n",
       "873       C31H44N2O9   0.003603603603603604      C34H43F3O5   \n",
       "874         C34H48O7   0.021721721721721727                   \n",
       "875                                                           \n",
       "876                                                           \n",
       "877                                                           \n",
       "878        C27H47FO2    0.11221221221221223      C19H46N6O4   \n",
       "879                                                           \n",
       "880                                                           \n",
       "881                                                           \n",
       "882                                                           \n",
       "883       C24H50BNO5     0.2065065065065065      C26H53NO2P   \n",
       "\n",
       "                        11            12                     13  \n",
       "0           zodiac_score_3   zodiac_MF_4         zodiac_score_4  \n",
       "1                                                                \n",
       "2    3.0030030030030034E-4                                       \n",
       "3                                                                \n",
       "4     5.005005005005005E-4   C12H12Br2O3   2.002002002002002E-4  \n",
       "5      0.05575575575575576    C15H8ClIO5   0.013613613613613617  \n",
       "6                                                                \n",
       "7                                                                \n",
       "8                                                                \n",
       "9                                                                \n",
       "10    9.009009009009008E-4                                       \n",
       "11                                                               \n",
       "12                                                               \n",
       "13      0.0953953953953954   C37H51N5O16    0.06886886886886888  \n",
       "14                                                               \n",
       "15    2.002002002002002E-4   C43H52N2O17   1.001001001001001E-4  \n",
       "16                                                               \n",
       "17     0.07567567567567567  C47H54N4O7S3    0.03883883883883884  \n",
       "18    0.005205205205205206   C49H50N6O10  0.0026026026026026022  \n",
       "19     0.05175175175175176  C47H52N8O6S2    0.04164164164164165  \n",
       "20    6.006006006006007E-4   C50H52N6O10   1.001001001001001E-4  \n",
       "21                                                               \n",
       "22                                                               \n",
       "23                                                               \n",
       "24                                                               \n",
       "25     0.10760760760760762   C31H43FN6O6    0.05875875875875876  \n",
       "26    0.007707707707707709  C32H37F7N2O3  0.0031031031031031036  \n",
       "27                                                               \n",
       "28                                                               \n",
       "29    0.006406406406406407     C41H48O8S   1.001001001001001E-4  \n",
       "..                     ...           ...                    ...  \n",
       "854                                                              \n",
       "855                                                              \n",
       "856  0.0011011011011011012    C16H16BN5O   2.002002002002002E-4  \n",
       "857                                                              \n",
       "858   0.002102102102102102      C19H41P3   1.001001001001001E-4  \n",
       "859                                                              \n",
       "860                                                              \n",
       "861                                                              \n",
       "862                                                              \n",
       "863   5.005005005005005E-4                                       \n",
       "864   0.037437437437437444    C22H36N3O4   0.001001001001001001  \n",
       "865                                                              \n",
       "866                                                              \n",
       "867                                                              \n",
       "868   1.001001001001001E-4                                       \n",
       "869                                                              \n",
       "870                                                              \n",
       "871    0.02972972972972973    C27H45F7O4  0.0016016016016016017  \n",
       "872                                                              \n",
       "873   8.008008008008008E-4    C31H44F4O6   7.007007007007007E-4  \n",
       "874                                                              \n",
       "875                                                              \n",
       "876                                                              \n",
       "877                                                              \n",
       "878    0.10200200200200199      C27H50OS   0.024524524524524527  \n",
       "879                                                              \n",
       "880                                                              \n",
       "881                                                              \n",
       "882                                                              \n",
       "883  0.0014014014014014017    C25H50N2O4   5.005005005005005E-4  \n",
       "\n",
       "[884 rows x 14 columns]"
      ]
     },
     "execution_count": 78,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "resultdf"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 124,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style>\n",
       "    .dataframe thead tr:only-child th {\n",
       "        text-align: right;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: left;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>id</th>\n",
       "      <th>MolecularFormula</th>\n",
       "      <th>ZodiacMF</th>\n",
       "      <th>ZodiacScore</th>\n",
       "      <th>Agreement</th>\n",
       "      <th>ZodiacMF2</th>\n",
       "      <th>ZodiacScore2</th>\n",
       "      <th>Agreement by either MF1 or MF2</th>\n",
       "      <th>Agreement by any Zodiac MF</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>109</td>\n",
       "      <td>C34H46O7</td>\n",
       "      <td>C34H46O7</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td>Yes</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>110</td>\n",
       "      <td>C34H48O7</td>\n",
       "      <td>C34H48O7</td>\n",
       "      <td>0.9997997997997997</td>\n",
       "      <td>Yes</td>\n",
       "      <td>C30H44N6O5</td>\n",
       "      <td>1.001001001001001E-4</td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>140</td>\n",
       "      <td></td>\n",
       "      <td>C20H34O2</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td>No</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>No</td>\n",
       "      <td>No</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>193</td>\n",
       "      <td>C32H44O7</td>\n",
       "      <td>C30H43F3O5</td>\n",
       "      <td>0.9917917917917918</td>\n",
       "      <td>No</td>\n",
       "      <td>C36H41FO3</td>\n",
       "      <td>0.005405405405405406</td>\n",
       "      <td>No</td>\n",
       "      <td>No</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>196</td>\n",
       "      <td>C34H46O7</td>\n",
       "      <td>C27H43FN6O6</td>\n",
       "      <td>0.34274274274274275</td>\n",
       "      <td>No</td>\n",
       "      <td>C27H46N6O5S</td>\n",
       "      <td>0.3424424424424425</td>\n",
       "      <td>No</td>\n",
       "      <td>No</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>197</td>\n",
       "      <td>C34H46O7</td>\n",
       "      <td>C34H46O7</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td>Yes</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>198</td>\n",
       "      <td>C34H46O7</td>\n",
       "      <td>C36H44O7</td>\n",
       "      <td>0.9903903903903903</td>\n",
       "      <td>No</td>\n",
       "      <td>C33H45FO8</td>\n",
       "      <td>0.004504504504504505</td>\n",
       "      <td>No</td>\n",
       "      <td>No</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>199</td>\n",
       "      <td>C34H48O7</td>\n",
       "      <td>C35H46F2O4</td>\n",
       "      <td>0.7079079079079078</td>\n",
       "      <td>No</td>\n",
       "      <td>C32H47F3O5</td>\n",
       "      <td>0.2703703703703704</td>\n",
       "      <td>No</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>200</td>\n",
       "      <td>C34H48O7</td>\n",
       "      <td>C32H47F3O5</td>\n",
       "      <td>0.5790790790790791</td>\n",
       "      <td>No</td>\n",
       "      <td>C29H44B2N2O8</td>\n",
       "      <td>0.2636636636636637</td>\n",
       "      <td>No</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>228</td>\n",
       "      <td>C37H48O12</td>\n",
       "      <td>C37H48O12</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td>Yes</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>234</td>\n",
       "      <td>C37H48O13</td>\n",
       "      <td>C37H48O13</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td>Yes</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>237</td>\n",
       "      <td>C38H50O13</td>\n",
       "      <td>C38H50O13</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td>Yes</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>245</td>\n",
       "      <td>C40H46O13</td>\n",
       "      <td>C40H46O13</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td>Yes</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>249</td>\n",
       "      <td>C39H50O14</td>\n",
       "      <td>C39H50O14</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td>Yes</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>257</td>\n",
       "      <td>C41H54O14</td>\n",
       "      <td>C41H54O14</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td>Yes</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>258</td>\n",
       "      <td>C41H54O14</td>\n",
       "      <td>C41H54O14</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td>Yes</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>26</td>\n",
       "      <td></td>\n",
       "      <td>C22H43NO</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td>No</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>No</td>\n",
       "      <td>No</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>298</td>\n",
       "      <td>C32H44O7</td>\n",
       "      <td>C30H41FN4O4</td>\n",
       "      <td>0.45185185185185184</td>\n",
       "      <td>No</td>\n",
       "      <td>C36H41FO3</td>\n",
       "      <td>0.4491491491491492</td>\n",
       "      <td>No</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>308</td>\n",
       "      <td>C34H48O7</td>\n",
       "      <td>C34H48O7</td>\n",
       "      <td>0.9832832832832832</td>\n",
       "      <td>Yes</td>\n",
       "      <td>C32H45FN4O4</td>\n",
       "      <td>0.013213213213213214</td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>352</td>\n",
       "      <td>C37H48O12</td>\n",
       "      <td>C34H49FO13</td>\n",
       "      <td>0.9866866866866868</td>\n",
       "      <td>No</td>\n",
       "      <td>C37H48O12</td>\n",
       "      <td>0.013313313313313313</td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>358</td>\n",
       "      <td>C38H44O12</td>\n",
       "      <td>C34H38F6N6O3</td>\n",
       "      <td>0.27907907907907914</td>\n",
       "      <td>No</td>\n",
       "      <td>C32H37F5N8O4</td>\n",
       "      <td>0.20620620620620622</td>\n",
       "      <td>No</td>\n",
       "      <td>No</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>364</td>\n",
       "      <td>C38H50O13</td>\n",
       "      <td>C38H50O13</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td>Yes</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>368</td>\n",
       "      <td>C40H46O13</td>\n",
       "      <td>C40H46O13</td>\n",
       "      <td>0.9989989989989989</td>\n",
       "      <td>Yes</td>\n",
       "      <td>C36H45F3N4O7S</td>\n",
       "      <td>5.005005005005005E-4</td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>369</td>\n",
       "      <td>C40H46O13</td>\n",
       "      <td>C40H46O13</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td>Yes</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>374</td>\n",
       "      <td>C36H50O17</td>\n",
       "      <td>C40H50O14</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td>No</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>No</td>\n",
       "      <td>No</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>377</td>\n",
       "      <td>C38H54O16</td>\n",
       "      <td>C38H54O16</td>\n",
       "      <td>0.4801801801801802</td>\n",
       "      <td>Yes</td>\n",
       "      <td>C42H56O9P2</td>\n",
       "      <td>0.39929929929929936</td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>378</td>\n",
       "      <td>C38H54O16</td>\n",
       "      <td>C38H54O16</td>\n",
       "      <td>0.9885885885885888</td>\n",
       "      <td>Yes</td>\n",
       "      <td>C35H46N10O10</td>\n",
       "      <td>0.011111111111111112</td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>379</td>\n",
       "      <td>C38H54O16</td>\n",
       "      <td>C38H54O16</td>\n",
       "      <td>0.9976976976976978</td>\n",
       "      <td>Yes</td>\n",
       "      <td>C35H46N10O10</td>\n",
       "      <td>0.0022022022022022024</td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>408</td>\n",
       "      <td>C34H46O7</td>\n",
       "      <td>C27H43FN6O6</td>\n",
       "      <td>0.7336336336336337</td>\n",
       "      <td>No</td>\n",
       "      <td>C34H46O7</td>\n",
       "      <td>0.26316316316316324</td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>45</td>\n",
       "      <td>C37H48O13</td>\n",
       "      <td>C37H48O13</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td>Yes</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>30</th>\n",
       "      <td>456</td>\n",
       "      <td>C37H48O13</td>\n",
       "      <td>C37H48O13</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td>Yes</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>31</th>\n",
       "      <td>474</td>\n",
       "      <td>C36H50O16</td>\n",
       "      <td>C36H50O16</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td>Yes</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>32</th>\n",
       "      <td>486</td>\n",
       "      <td>C36H50O17</td>\n",
       "      <td>C36H50O17</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td>Yes</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>33</th>\n",
       "      <td>497</td>\n",
       "      <td>C41H54O14</td>\n",
       "      <td>C35H48N6O15</td>\n",
       "      <td>0.5793793793793794</td>\n",
       "      <td>No</td>\n",
       "      <td>C39H52O17</td>\n",
       "      <td>0.4193193193193193</td>\n",
       "      <td>No</td>\n",
       "      <td>No</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>34</th>\n",
       "      <td>515</td>\n",
       "      <td>C38H52O18</td>\n",
       "      <td>C39H48N4O14</td>\n",
       "      <td>0.795795795795796</td>\n",
       "      <td>No</td>\n",
       "      <td>C38H52O18</td>\n",
       "      <td>0.1862862862862863</td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>35</th>\n",
       "      <td>520</td>\n",
       "      <td>C41H52O16</td>\n",
       "      <td>C42H48N4O12</td>\n",
       "      <td>0.775075075075075</td>\n",
       "      <td>No</td>\n",
       "      <td>C41H52O16</td>\n",
       "      <td>0.22372372372372373</td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>36</th>\n",
       "      <td>564</td>\n",
       "      <td>C32H44O7</td>\n",
       "      <td>C30H43F3O5</td>\n",
       "      <td>0.9664664664664667</td>\n",
       "      <td>No</td>\n",
       "      <td>C32H44O7</td>\n",
       "      <td>0.032532532532532535</td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>37</th>\n",
       "      <td>592</td>\n",
       "      <td>C37H48O13</td>\n",
       "      <td>C41H48O8S</td>\n",
       "      <td>0.9962962962962965</td>\n",
       "      <td>No</td>\n",
       "      <td>C34H40N10O7</td>\n",
       "      <td>0.0037037037037037034</td>\n",
       "      <td>No</td>\n",
       "      <td>No</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>38</th>\n",
       "      <td>605</td>\n",
       "      <td>C36H50O16</td>\n",
       "      <td>C36H50O16</td>\n",
       "      <td>0.9981981981981982</td>\n",
       "      <td>Yes</td>\n",
       "      <td>C35H45F3N4O10</td>\n",
       "      <td>0.0015015015015015017</td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>39</th>\n",
       "      <td>666</td>\n",
       "      <td>C34H48O7</td>\n",
       "      <td>C32H40N6O4</td>\n",
       "      <td>0.3927927927927928</td>\n",
       "      <td>No</td>\n",
       "      <td>C31H44N2O8</td>\n",
       "      <td>0.33853853853853855</td>\n",
       "      <td>No</td>\n",
       "      <td>No</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>40</th>\n",
       "      <td>688</td>\n",
       "      <td>C37H48O13</td>\n",
       "      <td>C37H48O13</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td>Yes</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>41</th>\n",
       "      <td>690</td>\n",
       "      <td>C38H50O13</td>\n",
       "      <td>C35H54O14</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td>No</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>No</td>\n",
       "      <td>No</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>42</th>\n",
       "      <td>785</td>\n",
       "      <td>C36H50O16</td>\n",
       "      <td>C36H50O16</td>\n",
       "      <td>0.9064064064064064</td>\n",
       "      <td>Yes</td>\n",
       "      <td>C40H45F3N2O8</td>\n",
       "      <td>0.08678678678678678</td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>43</th>\n",
       "      <td>8</td>\n",
       "      <td></td>\n",
       "      <td>C16H30O</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td>No</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>No</td>\n",
       "      <td>No</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>853</td>\n",
       "      <td>C37H48O12</td>\n",
       "      <td>C37H48O12</td>\n",
       "      <td>0.6023023023023023</td>\n",
       "      <td>Yes</td>\n",
       "      <td>C34H49FO13</td>\n",
       "      <td>0.39169169169169177</td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45</th>\n",
       "      <td>861</td>\n",
       "      <td>C38H50O13</td>\n",
       "      <td>C38H50O13</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td>Yes</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46</th>\n",
       "      <td>886</td>\n",
       "      <td>C41H54O14</td>\n",
       "      <td>C41H54O14</td>\n",
       "      <td>0.9999999999999999</td>\n",
       "      <td>Yes</td>\n",
       "      <td></td>\n",
       "      <td></td>\n",
       "      <td>yes</td>\n",
       "      <td>Yes</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>923</td>\n",
       "      <td>C36H50O16</td>\n",
       "      <td>C34H42F2N8O10</td>\n",
       "      <td>0.23953953953953955</td>\n",
       "      <td>No</td>\n",
       "      <td>C36H44F3N6O7P</td>\n",
       "      <td>0.23633633633633633</td>\n",
       "      <td>No</td>\n",
       "      <td>No</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "     id MolecularFormula       ZodiacMF          ZodiacScore Agreement  \\\n",
       "0   109         C34H46O7       C34H46O7   0.9999999999999999       Yes   \n",
       "1   110         C34H48O7       C34H48O7   0.9997997997997997       Yes   \n",
       "2   140                        C20H34O2   0.9999999999999999        No   \n",
       "3   193         C32H44O7     C30H43F3O5   0.9917917917917918        No   \n",
       "4   196         C34H46O7    C27H43FN6O6  0.34274274274274275        No   \n",
       "5   197         C34H46O7       C34H46O7   0.9999999999999999       Yes   \n",
       "6   198         C34H46O7       C36H44O7   0.9903903903903903        No   \n",
       "7   199         C34H48O7     C35H46F2O4   0.7079079079079078        No   \n",
       "8   200         C34H48O7     C32H47F3O5   0.5790790790790791        No   \n",
       "9   228        C37H48O12      C37H48O12   0.9999999999999999       Yes   \n",
       "10  234        C37H48O13      C37H48O13   0.9999999999999999       Yes   \n",
       "11  237        C38H50O13      C38H50O13   0.9999999999999999       Yes   \n",
       "12  245        C40H46O13      C40H46O13   0.9999999999999999       Yes   \n",
       "13  249        C39H50O14      C39H50O14   0.9999999999999999       Yes   \n",
       "14  257        C41H54O14      C41H54O14   0.9999999999999999       Yes   \n",
       "15  258        C41H54O14      C41H54O14   0.9999999999999999       Yes   \n",
       "16   26                        C22H43NO   0.9999999999999999        No   \n",
       "17  298         C32H44O7    C30H41FN4O4  0.45185185185185184        No   \n",
       "18  308         C34H48O7       C34H48O7   0.9832832832832832       Yes   \n",
       "19  352        C37H48O12     C34H49FO13   0.9866866866866868        No   \n",
       "20  358        C38H44O12   C34H38F6N6O3  0.27907907907907914        No   \n",
       "21  364        C38H50O13      C38H50O13   0.9999999999999999       Yes   \n",
       "22  368        C40H46O13      C40H46O13   0.9989989989989989       Yes   \n",
       "23  369        C40H46O13      C40H46O13   0.9999999999999999       Yes   \n",
       "24  374        C36H50O17      C40H50O14   0.9999999999999999        No   \n",
       "25  377        C38H54O16      C38H54O16   0.4801801801801802       Yes   \n",
       "26  378        C38H54O16      C38H54O16   0.9885885885885888       Yes   \n",
       "27  379        C38H54O16      C38H54O16   0.9976976976976978       Yes   \n",
       "28  408         C34H46O7    C27H43FN6O6   0.7336336336336337        No   \n",
       "29   45        C37H48O13      C37H48O13   0.9999999999999999       Yes   \n",
       "30  456        C37H48O13      C37H48O13   0.9999999999999999       Yes   \n",
       "31  474        C36H50O16      C36H50O16   0.9999999999999999       Yes   \n",
       "32  486        C36H50O17      C36H50O17   0.9999999999999999       Yes   \n",
       "33  497        C41H54O14    C35H48N6O15   0.5793793793793794        No   \n",
       "34  515        C38H52O18    C39H48N4O14    0.795795795795796        No   \n",
       "35  520        C41H52O16    C42H48N4O12    0.775075075075075        No   \n",
       "36  564         C32H44O7     C30H43F3O5   0.9664664664664667        No   \n",
       "37  592        C37H48O13      C41H48O8S   0.9962962962962965        No   \n",
       "38  605        C36H50O16      C36H50O16   0.9981981981981982       Yes   \n",
       "39  666         C34H48O7     C32H40N6O4   0.3927927927927928        No   \n",
       "40  688        C37H48O13      C37H48O13   0.9999999999999999       Yes   \n",
       "41  690        C38H50O13      C35H54O14   0.9999999999999999        No   \n",
       "42  785        C36H50O16      C36H50O16   0.9064064064064064       Yes   \n",
       "43    8                         C16H30O   0.9999999999999999        No   \n",
       "44  853        C37H48O12      C37H48O12   0.6023023023023023       Yes   \n",
       "45  861        C38H50O13      C38H50O13   0.9999999999999999       Yes   \n",
       "46  886        C41H54O14      C41H54O14   0.9999999999999999       Yes   \n",
       "47  923        C36H50O16  C34H42F2N8O10  0.23953953953953955        No   \n",
       "\n",
       "        ZodiacMF2           ZodiacScore2 Agreement by either MF1 or MF2  \\\n",
       "0                                                                   yes   \n",
       "1      C30H44N6O5   1.001001001001001E-4                            yes   \n",
       "2                                                                    No   \n",
       "3       C36H41FO3   0.005405405405405406                             No   \n",
       "4     C27H46N6O5S     0.3424424424424425                             No   \n",
       "5                                                                   yes   \n",
       "6       C33H45FO8   0.004504504504504505                             No   \n",
       "7      C32H47F3O5     0.2703703703703704                             No   \n",
       "8    C29H44B2N2O8     0.2636636636636637                             No   \n",
       "9                                                                   yes   \n",
       "10                                                                  yes   \n",
       "11                                                                  yes   \n",
       "12                                                                  yes   \n",
       "13                                                                  yes   \n",
       "14                                                                  yes   \n",
       "15                                                                  yes   \n",
       "16                                                                   No   \n",
       "17      C36H41FO3     0.4491491491491492                             No   \n",
       "18    C32H45FN4O4   0.013213213213213214                            yes   \n",
       "19      C37H48O12   0.013313313313313313                            yes   \n",
       "20   C32H37F5N8O4    0.20620620620620622                             No   \n",
       "21                                                                  yes   \n",
       "22  C36H45F3N4O7S   5.005005005005005E-4                            yes   \n",
       "23                                                                  yes   \n",
       "24                                                                   No   \n",
       "25     C42H56O9P2    0.39929929929929936                            yes   \n",
       "26   C35H46N10O10   0.011111111111111112                            yes   \n",
       "27   C35H46N10O10  0.0022022022022022024                            yes   \n",
       "28       C34H46O7    0.26316316316316324                            yes   \n",
       "29                                                                  yes   \n",
       "30                                                                  yes   \n",
       "31                                                                  yes   \n",
       "32                                                                  yes   \n",
       "33      C39H52O17     0.4193193193193193                             No   \n",
       "34      C38H52O18     0.1862862862862863                            yes   \n",
       "35      C41H52O16    0.22372372372372373                            yes   \n",
       "36       C32H44O7   0.032532532532532535                            yes   \n",
       "37    C34H40N10O7  0.0037037037037037034                             No   \n",
       "38  C35H45F3N4O10  0.0015015015015015017                            yes   \n",
       "39     C31H44N2O8    0.33853853853853855                             No   \n",
       "40                                                                  yes   \n",
       "41                                                                   No   \n",
       "42   C40H45F3N2O8    0.08678678678678678                            yes   \n",
       "43                                                                   No   \n",
       "44     C34H49FO13    0.39169169169169177                            yes   \n",
       "45                                                                  yes   \n",
       "46                                                                  yes   \n",
       "47  C36H44F3N6O7P    0.23633633633633633                             No   \n",
       "\n",
       "   Agreement by any Zodiac MF  \n",
       "0                         Yes  \n",
       "1                         Yes  \n",
       "2                          No  \n",
       "3                          No  \n",
       "4                          No  \n",
       "5                         Yes  \n",
       "6                          No  \n",
       "7                         Yes  \n",
       "8                         Yes  \n",
       "9                         Yes  \n",
       "10                        Yes  \n",
       "11                        Yes  \n",
       "12                        Yes  \n",
       "13                        Yes  \n",
       "14                        Yes  \n",
       "15                        Yes  \n",
       "16                         No  \n",
       "17                        Yes  \n",
       "18                        Yes  \n",
       "19                        Yes  \n",
       "20                         No  \n",
       "21                        Yes  \n",
       "22                        Yes  \n",
       "23                        Yes  \n",
       "24                         No  \n",
       "25                        Yes  \n",
       "26                        Yes  \n",
       "27                        Yes  \n",
       "28                        Yes  \n",
       "29                        Yes  \n",
       "30                        Yes  \n",
       "31                        Yes  \n",
       "32                        Yes  \n",
       "33                         No  \n",
       "34                        Yes  \n",
       "35                        Yes  \n",
       "36                        Yes  \n",
       "37                         No  \n",
       "38                        Yes  \n",
       "39                         No  \n",
       "40                        Yes  \n",
       "41                         No  \n",
       "42                        Yes  \n",
       "43                         No  \n",
       "44                        Yes  \n",
       "45                        Yes  \n",
       "46                        Yes  \n",
       "47                         No  "
      ]
     },
     "execution_count": 124,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# and the results\n",
    "ZodiacMf = []\n",
    "ZodiacScore = []\n",
    "ZodiacMf2 = []\n",
    "ZodiacScore2 = []\n",
    "ZodiacMf3 = []\n",
    "ZodiacMf4 = []\n",
    "ZodiacMf5 = []\n",
    "resultdf[0]\n",
    "for i in range(len(Id)):\n",
    "    for j in range(len(resultdf[0])):\n",
    "        if Id[i] == resultdf[0][j]:\n",
    "            ZodiacMf.append(resultdf[4][j])\n",
    "            ZodiacScore.append(resultdf[5][j])\n",
    "            ZodiacMf2.append(resultdf[6][j])\n",
    "            ZodiacScore2.append(resultdf[7][j])\n",
    "            ZodiacMf3.append(resultdf[8][j])\n",
    "            ZodiacMf4.append(resultdf[10][j])\n",
    "            ZodiacMf5.append(resultdf[12][j])\n",
    "agreement = []\n",
    "for i in range(len(ZodiacMf)):\n",
    "    if ZodiacMf[i] == form[i]:\n",
    "        agreement.append('Yes')\n",
    "    else:\n",
    "        agreement.append('No')\n",
    "\n",
    "agreement2 = []\n",
    "for i in range(len(ZodiacMf2)):\n",
    "    if ZodiacMf2[i] == form[i]:\n",
    "        agreement2.append('Yes')\n",
    "    else:\n",
    "        agreement2.append('No')\n",
    "agreementall= []\n",
    "for i in range(len(form)):\n",
    "    if form[i] in [ZodiacMf[i],ZodiacMf2[i],ZodiacMf3[i],ZodiacMf4[i],ZodiacMf5[i]]:\n",
    "        agreementall.append('Yes')\n",
    "    else:\n",
    "        agreementall.append('No')\n",
    "data = {'id':Id, 'MolecularFormula': form, 'ZodiacMF':ZodiacMf, 'ZodiacScore':ZodiacScore,'Agreement':agreement,'ZodiacMF2':ZodiacMf2,'ZodiacScore2':ZodiacScore2,'Agreement by either MF1 or MF2':agreement12,'Agreement by any Zodiac MF':agreementall}\n",
    "cn = ['id','MolecularFormula','ZodiacMF','ZodiacScore','Agreement','ZodiacMF2','ZodiacScore2','Agreement by either MF1 or MF2','Agreement by any Zodiac MF']\n",
    "formdata = pd.DataFrame(data, columns=cn)\n",
    "formdata"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 112,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.562500 persent of the elements in truth file is correctly annotated\n"
     ]
    }
   ],
   "source": [
    "count = 0.0\n",
    "for a in agreement:\n",
    "    if a == 'Yes':\n",
    "        count = count +1\n",
    "print (\"%f persent of the elements in truth file is correctly annotated by MF1\") %(count/len(agreement))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 122,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.666667 persent of the elements in truth file is correctly annotated by MF1 or MF2\n"
     ]
    }
   ],
   "source": [
    "count = 0.0\n",
    "for a in agreement12:\n",
    "    if a == 'Yes':\n",
    "        count = count +1\n",
    "print (\"%f persent of the elements in truth file is correctly annotated by MF1 or MF2\") %(count/len(agreement))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 126,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.729167 persent of the elements in truth file is correctly annotated by any zodiac mf\n"
     ]
    }
   ],
   "source": [
    "count = 0.0\n",
    "for a in agreementall:\n",
    "    if a == 'Yes':\n",
    "        count = count +1\n",
    "print (\"%f persent of the elements in truth file is correctly annotated by any zodiac mf\") %(count/len(agreement))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
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