nmrfilter.ipynb

{
 "cells": [
  {
   "attachments": {
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    }
   },
   "cell_type": "markdown",
   "id": "f3a401ea",
   "metadata": {},
   "source": [
    "![NMRfilter_icon%20%282%29.png](attachment:NMRfilter_icon%20%282%29.png)"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "1a28be7b",
   "metadata": {},
   "source": [
    "\n",
    "\n",
    "# Run NMRfilter\n",
    "\n",
    "This is a tool developed to aid compound identification using 2D NMR data. It can be used with HSQC, HMBC, and HSQC-TOCSY; or HSQC and HMBC, or even with HSQC alone. NMRfilter takes into consideration: (i) proximity of simulated NMR chemical shifts to the experimental data; (ii) connectivity between long range scalar coupling (<sup>n</sup>_J_<sub>CH</sub> and <sup>n</sup>_J_<sub>HH</sub>); and (iii) peak matching on each specific spectra.\n",
    "It also finds a good fit within pipelines that uses fractionation and NMR data acquisition for deep annotation of compounds of interest. \n",
    "\n",
    "It can be implemented as part of a pipeline to aid compound identification and to determine compounds of interest (consider also [DAFdiscovery](https://github.com/RicardoMBorges/DAFdiscovery)).\n",
    "\n",
    "#### Input:\n",
    "* Candidate list: names and [SMILES strings](https://en.wikipedia.org/wiki/Simplified_molecular-input_line-entry_system) \n",
    "* Peak list for each available 2D NMR data\n",
    "\n",
    "#### Important: \n",
    "* An important part of NMRfilter relies at an NMR database of compounds and chemical shifts. Thus, if there are structures in the database similar to those to be observed, the simulation result will be more accurate. Please, submit NMR data into open-access database (preferred: [nmrsiftdb2](https://nmrshiftdb.nmr.uni-koeln.de/)).\n",
    "* Solvents can be specified, but the accuracy will depend on the presence of similar compounds in the database with data acquired under the same solvent. \n",
    "\n",
    "#### References:\n",
    "\n",
    "* [An integrated approach for mixture analysis using MS and NMR techniques at Faraday Discussion 2019](https://pubs.rsc.org/en/content/articlelanding/2019/fd/c8fd00227d).\n",
    "\n",
    "* [Applying NMR compound identification using NMRfilter to match predicted to experimental data at Metabolomics Springer 2020](https://link.springer.com/article/10.1007/s11306-020-01748-1)\n",
    "  \n",
    "  \n",
    "\n",
    "#### Tutorial:\n",
    "Navegate to the NMRfilter directory to proceed with instalations according to the NMRfilter [GitHub repository](https://github.com/stefhk3/nmrfilter).\n",
    "- The program is stored in a directory named nmrfilter\n",
    "- Individual projects (for each study) are stored in different directories [projectFOLDER] within __a main directory__ (e.g. nmrfilterprojects) in the same directory level to nmrfilter. \n",
    "    - This path should be set at the __nmrproc.properties file__ together with input parameters.\n",
    "- Once this is set, you can run the following code, chosing your project from the dropdown."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "id": "edc6fac1",
   "metadata": {},
   "outputs": [],
   "source": [
    "# Import Dependencies\n",
    "import pandas as pd # Dataframes yield better visualizations of tables\n",
    "import configparser\n",
    "import configparser\n",
    "import os\n",
    "import subprocess\n",
    "import sys\n",
    "from clustering import *\n",
    "from clusterlouvain import *\n",
    "from similarity import *\n",
    "from nmrutil import *\n",
    "import ipywidgets as widgets"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "id": "270afc3e",
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "8842122ba42c4c10ad53558eab6318ae",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "Dropdown(description='Chose your project:', options=('.git', 'artificial', 'artificialwHMBC_DL', 'brugmansia',…"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "# Select Project Master-Directory\n",
    "cp = readprops()\n",
    "datapath=cp.get('datadir')\n",
    "projects = [f for f in os.listdir(datapath) if os.path.isdir(os.path.join(datapath, f))]\n",
    "menu = widgets.Dropdown(\n",
    "       options=projects,\n",
    "       description='Chose your project:',\n",
    "       style={'description_width': 'initial'})\n",
    "menu"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "b5edc597",
   "metadata": {},
   "source": [
    "___\n",
    "### Setting up the process parameters\n",
    "* If needed, please, modify the file nmrproc.properties from the main nmrfilter directory"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 32,
   "id": "1295860b",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Project = artificial; below are the parameters in use for this analysis.\n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>inputs from properties</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>datadir</th>\n",
       "      <td>/mnt/c/Users/Stefan/git/nmrfilterprojects</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>msmsinput</th>\n",
       "      <td>testall.smi</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>predictionoutput</th>\n",
       "      <td>resultprediction.csv</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>result</th>\n",
       "      <td>result.txt</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>solvent</th>\n",
       "      <td>Methanol-D4 (CD3OD)</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>tolerancec</th>\n",
       "      <td>0.2</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>toleranceh</th>\n",
       "      <td>0.02</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>spectruminput</th>\n",
       "      <td>realspectrum.csv</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>clusteringoutput</th>\n",
       "      <td>cluster.txt</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>rberresolution</th>\n",
       "      <td>.2</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>louvainoutput</th>\n",
       "      <td>clusterslouvain.txt</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>usehsqctocsy</th>\n",
       "      <td>false</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>usehmbc</th>\n",
       "      <td>true</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>dotwobonds</th>\n",
       "      <td>false</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>usedeeplearning</th>\n",
       "      <td>true</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>debug</th>\n",
       "      <td>true</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>candidates</th>\n",
       "      <td>testall.txt</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "                                     inputs from properties\n",
       "datadir           /mnt/c/Users/Stefan/git/nmrfilterprojects\n",
       "msmsinput                                       testall.smi\n",
       "predictionoutput                       resultprediction.csv\n",
       "result                                           result.txt\n",
       "solvent                                 Methanol-D4 (CD3OD)\n",
       "tolerancec                                              0.2\n",
       "toleranceh                                             0.02\n",
       "spectruminput                              realspectrum.csv\n",
       "clusteringoutput                                cluster.txt\n",
       "rberresolution                                           .2\n",
       "louvainoutput                           clusterslouvain.txt\n",
       "usehsqctocsy                                          false\n",
       "usehmbc                                                true\n",
       "dotwobonds                                            false\n",
       "usedeeplearning                                        true\n",
       "debug                                                  true\n",
       "candidates                                      testall.txt"
      ]
     },
     "execution_count": 32,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "project = menu.value\n",
    "cp = readprops(project)\n",
    "print(f'Project = {project}; below are the parameters in use for this analysis.')\n",
    "checkprojectdir(datapath, project, cp)\n",
    "pd.DataFrame.from_dict(cp, orient='index', columns=[\"inputs from properties\"])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 33,
   "id": "15462efa",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>terms</th>\n",
       "      <th>definitions</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>datadir</td>\n",
       "      <td>absolute directory  (On Windows use \"\\\\\" as f...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>msmsinput</td>\n",
       "      <td>text file with the SMILES strings - candidate...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>namesinput</td>\n",
       "      <td>text file with names - candidate list. Name o...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>candidates</td>\n",
       "      <td>text file with smiles strings and names separ...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>predictionoutput</td>\n",
       "      <td>files resulted from the predictions (resultpr...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>result</td>\n",
       "      <td>file with att data calculated by NMRfilter (r...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>solvent</td>\n",
       "      <td>option for solvent are Methanol-D4 (CD3OD) Ch...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>tolerancec</td>\n",
       "      <td>tolerance threshold for the 13C axis\\t(e.g. 0.2)</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>toleranceh</td>\n",
       "      <td>tolerance threshold for the 1H axis\\t(e.g. 0.02)</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>spectruminput</td>\n",
       "      <td>peak picked list from the available 2D NMR da...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>clusteringoutput</td>\n",
       "      <td>file with the clustered data from HMBC and HS...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>rberresolution</td>\n",
       "      <td>tolerance threshold for the connectivity acro...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>louvainoutput</td>\n",
       "      <td>(clusterslouvain.txt)</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>usehsqctocsy</td>\n",
       "      <td>define the use of HSQC-TOCSY or not (default ...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>usehmbc</td>\n",
       "      <td>define the use of HMBC or not (default true)</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>dotwobonds</td>\n",
       "      <td>define the distance for the HMBC simulation (...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>usedeeplearning</td>\n",
       "      <td>define the additional use of the deep learnin...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>debug</td>\n",
       "      <td>if true produces various debug output (defaul...</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "               terms                                        definitions\n",
       "0            datadir   absolute directory  (On Windows use \"\\\\\" as f...\n",
       "1          msmsinput   text file with the SMILES strings - candidate...\n",
       "2         namesinput   text file with names - candidate list. Name o...\n",
       "3         candidates   text file with smiles strings and names separ...\n",
       "4   predictionoutput   files resulted from the predictions (resultpr...\n",
       "5             result   file with att data calculated by NMRfilter (r...\n",
       "6            solvent   option for solvent are Methanol-D4 (CD3OD) Ch...\n",
       "7         tolerancec   tolerance threshold for the 13C axis\\t(e.g. 0.2)\n",
       "8         toleranceh   tolerance threshold for the 1H axis\\t(e.g. 0.02)\n",
       "9      spectruminput   peak picked list from the available 2D NMR da...\n",
       "10  clusteringoutput   file with the clustered data from HMBC and HS...\n",
       "11    rberresolution   tolerance threshold for the connectivity acro...\n",
       "12     louvainoutput                              (clusterslouvain.txt)\n",
       "13      usehsqctocsy   define the use of HSQC-TOCSY or not (default ...\n",
       "14           usehmbc       define the use of HMBC or not (default true)\n",
       "15        dotwobonds   define the distance for the HMBC simulation (...\n",
       "16   usedeeplearning   define the additional use of the deep learnin...\n",
       "17             debug   if true produces various debug output (defaul..."
      ]
     },
     "execution_count": 33,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# if needed, here is a glossary of the terms used in NMRfilter\n",
    "glossary = pd.read_csv(\"glossary.csv\", sep=\",\")\n",
    "glossary"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "633160cc",
   "metadata": {},
   "source": [
    "### Running this is optional, it will convert the **candidate** file into **msmsinput** and **namesinput** files"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 34,
   "id": "565c478d",
   "metadata": {},
   "outputs": [],
   "source": [
    "# set up the candidate structures\n",
    "candidates = pd.read_csv(os.path.join(datapath, project,cp.get('candidates')), sep=\";\")\n",
    "testall = candidates[[\"smiles\"]]  \n",
    "testall.to_csv(os.path.join(datapath, project,cp.get('msmsinput')),index=False,header=False)\n",
    "\n",
    "testallnames = candidates[[\"Mol_ID\"]]\n",
    "testallnames.to_csv(os.path.join(datapath, project,cp.get('msmsinput')[0:len(cp.get('msmsinput'))-4]+'names.txt'),index=False,header=False)\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 37,
   "id": "1b6210e0",
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "true_testall.sdf_/mnt/c/Users/Stefan/git/nmrfilterprojects/org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
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      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
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      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
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      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
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      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
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      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
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      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n"
     ]
    },
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n",
      "org.openscience.cdk.renderer.elements.Bounds WARN: class org.openscience.cdk.renderer.elements.AtomSymbolElement not included in bounds calculation\n"
     ]
    }
   ],
   "source": [
    "! java -cp \"./*\" uk.ac.dmu.simulate.Convert $project\n",
    "sdf=cp.get(\"msmsinput\")[0:-4]+\".sdf\"\n",
    "if cp.get('usedeeplearning'):\n",
    "    try:\n",
    "        os.chdir('respredict')\n",
    "        import predict as respredict\n",
    "        respredict.predict(filename=datapath+os.sep+project+os.sep+sdf, format=\"sdf\", nuc=\"13C\", sanitize=\"True\", addhs=\"False\", output=datapath+os.sep+project+os.sep+\"predc.json\", model_meta_filename=None, model_checkpoint_filename=None)\n",
    "        respredict.predict(filename=datapath+os.sep+project+os.sep+sdf, format=\"sdf\", nuc=\"1H\", sanitize=\"True\", addhs=\"False\", output=datapath+os.sep+project+os.sep+\"predh.json\", model_meta_filename=None, model_checkpoint_filename=None)\n",
    "    finally:\n",
    "        os.chdir('..')\n",
    "! java -cp \"./*\" uk.ac.dmu.simulate.Simulate $project"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "63ff6b85",
   "metadata": {},
   "source": [
    "____\n",
    "### Running steps within NMRfilter"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 38,
   "id": "ba48bd00",
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Clustering the peaks in the measured spectrum...\n",
      "Detecting communities in the measures spectrum...\n",
      "Calculating best hits in your compounds...\n",
      "Processed data: Results\n"
     ]
    },
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
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       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
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       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>SMILES</th>\n",
       "      <th>Name</th>\n",
       "      <th>Distance</th>\n",
       "      <th>Standard deviation</th>\n",
       "      <th>Matching peaks HMBC</th>\n",
       "      <th>Mathcing rate HMBC</th>\n",
       "      <th>Matching peaks HSQC</th>\n",
       "      <th>Mathcing rate HSQC</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C</td>\n",
       "      <td>cholecalciferol</td>\n",
       "      <td>0.03</td>\n",
       "      <td>1.00</td>\n",
       "      <td>68/63</td>\n",
       "      <td>107.94%</td>\n",
       "      <td>9/22</td>\n",
       "      <td>40.91%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C=C...</td>\n",
       "      <td>beta-carotene</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.93</td>\n",
       "      <td>31/36</td>\n",
       "      <td>86.11%</td>\n",
       "      <td>13/14</td>\n",
       "      <td>92.86%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O</td>\n",
       "      <td>quinidine</td>\n",
       "      <td>0.03</td>\n",
       "      <td>0.87</td>\n",
       "      <td>37/41</td>\n",
       "      <td>90.24%</td>\n",
       "      <td>7/16</td>\n",
       "      <td>43.75%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>CC(C)C1=CC=C(C=C1)CO</td>\n",
       "      <td>4-isopropylbenzyl alcohohol</td>\n",
       "      <td>0.05</td>\n",
       "      <td>0.71</td>\n",
       "      <td>9/13</td>\n",
       "      <td>69.23%</td>\n",
       "      <td>6/6</td>\n",
       "      <td>100.00%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>OC1=C([H])C([H])=CC(C2)=C1C3=C(C2N(C)CC4)C4=CC...</td>\n",
       "      <td>MSMS_9</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.67</td>\n",
       "      <td>5/27</td>\n",
       "      <td>18.52%</td>\n",
       "      <td>9/11</td>\n",
       "      <td>81.82%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>[H]C1=CC(C2)=C(C=C1)C3=C(C2N(C)CC4)C4=CC=C3</td>\n",
       "      <td>MSMS_14</td>\n",
       "      <td>0.06</td>\n",
       "      <td>0.64</td>\n",
       "      <td>14/33</td>\n",
       "      <td>42.42%</td>\n",
       "      <td>9/12</td>\n",
       "      <td>75.00%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>[H]C(C([H])=C1)=C(OC)C2=C1CC3C4=C2C(OC)=C(OC)C...</td>\n",
       "      <td>MSMS_11</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.62</td>\n",
       "      <td>6/24</td>\n",
       "      <td>25.00%</td>\n",
       "      <td>8/11</td>\n",
       "      <td>72.73%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>CN1C(CC2=CC=C(OC)C=C2)C3=CC(OC)=C(O)C=C3CC1</td>\n",
       "      <td>MSMS_3</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.55</td>\n",
       "      <td>11/27</td>\n",
       "      <td>40.74%</td>\n",
       "      <td>6/11</td>\n",
       "      <td>54.55%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>OC1=C(OC)C([H])=CC(C2)=C1C3=C(C2N(C)CC4)C4=CC(...</td>\n",
       "      <td>MSMS_12</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.53</td>\n",
       "      <td>4/25</td>\n",
       "      <td>16.00%</td>\n",
       "      <td>6/11</td>\n",
       "      <td>54.55%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2</td>\n",
       "      <td>flavone</td>\n",
       "      <td>0.00</td>\n",
       "      <td>0.43</td>\n",
       "      <td>17/17</td>\n",
       "      <td>100.00%</td>\n",
       "      <td>7/8</td>\n",
       "      <td>87.50%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>CN1C(CC2=CC=C(OC)C=C2)C3=CC(O)=C(O)C=C3CC1</td>\n",
       "      <td>MSMS_4</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.53</td>\n",
       "      <td>10/26</td>\n",
       "      <td>38.46%</td>\n",
       "      <td>6/10</td>\n",
       "      <td>60.00%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>OC1=C(OC)C=C2C3=C1C(C(OC)=C([H])C([H])=C4)=C4C...</td>\n",
       "      <td>MSMS_10</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.49</td>\n",
       "      <td>8/27</td>\n",
       "      <td>29.63%</td>\n",
       "      <td>5/11</td>\n",
       "      <td>45.45%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>CN1C(CC2=CC=C(O)C=C2)C3=CC(OC)=C(O)C=C3CC1</td>\n",
       "      <td>MSMS_1</td>\n",
       "      <td>0.10</td>\n",
       "      <td>0.48</td>\n",
       "      <td>10/26</td>\n",
       "      <td>38.46%</td>\n",
       "      <td>5/10</td>\n",
       "      <td>50.00%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>CN1C(CC2=CC=C(O)C=C2)C3=CC(O)=C(O)C=C3CC1</td>\n",
       "      <td>MSMS_2</td>\n",
       "      <td>0.10</td>\n",
       "      <td>0.48</td>\n",
       "      <td>9/25</td>\n",
       "      <td>36.00%</td>\n",
       "      <td>6/9</td>\n",
       "      <td>66.67%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>OC1=C(OC)C([H])=CC(C2)=C1C3=C(C2NCC4)C4=CC(OC)...</td>\n",
       "      <td>MSMS_13</td>\n",
       "      <td>0.11</td>\n",
       "      <td>0.49</td>\n",
       "      <td>3/22</td>\n",
       "      <td>13.64%</td>\n",
       "      <td>6/10</td>\n",
       "      <td>60.00%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>CN1C2CCC1CC(C2)O</td>\n",
       "      <td>tropine</td>\n",
       "      <td>0.01</td>\n",
       "      <td>0.38</td>\n",
       "      <td>8/10</td>\n",
       "      <td>80.00%</td>\n",
       "      <td>5/5</td>\n",
       "      <td>100.00%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>OC1=C(OC)C(C(C([H])=C(OC)C(O)=C2)=C2C3)=C(C3NC...</td>\n",
       "      <td>MSMS_8</td>\n",
       "      <td>0.12</td>\n",
       "      <td>0.45</td>\n",
       "      <td>6/22</td>\n",
       "      <td>27.27%</td>\n",
       "      <td>3/9</td>\n",
       "      <td>33.33%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>NCCC1=CC(O)=C(O)C=C1</td>\n",
       "      <td>dopamine</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.38</td>\n",
       "      <td>2/11</td>\n",
       "      <td>18.18%</td>\n",
       "      <td>2/5</td>\n",
       "      <td>40.00%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC</td>\n",
       "      <td>khellin</td>\n",
       "      <td>0.03</td>\n",
       "      <td>0.33</td>\n",
       "      <td>7/9</td>\n",
       "      <td>77.78%</td>\n",
       "      <td>5/6</td>\n",
       "      <td>83.33%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>OC1=C(OC)C=C(C(CC2=CC=C(O)C=C2)NCC3)C3=C1</td>\n",
       "      <td>MSMS_6</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.39</td>\n",
       "      <td>7/22</td>\n",
       "      <td>31.82%</td>\n",
       "      <td>0/9</td>\n",
       "      <td>0.00%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>O=C(C(O)=O)CC1=CC=C(O)C=C1</td>\n",
       "      <td>4-Hydroxyphenyl-pyruvic acid</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.38</td>\n",
       "      <td>4/9</td>\n",
       "      <td>44.44%</td>\n",
       "      <td>1/4</td>\n",
       "      <td>25.00%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>OC1=C(O)C=C(C(CC2=CC=C(O)C=C2)NCC3)C3=C1</td>\n",
       "      <td>MSMS_5</td>\n",
       "      <td>0.09</td>\n",
       "      <td>0.38</td>\n",
       "      <td>4/21</td>\n",
       "      <td>19.05%</td>\n",
       "      <td>0/8</td>\n",
       "      <td>0.00%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>OC1=CC=C(C[C@H](N)C(O)=O)C=C1</td>\n",
       "      <td>L-Tyrosine</td>\n",
       "      <td>0.10</td>\n",
       "      <td>0.38</td>\n",
       "      <td>3/8</td>\n",
       "      <td>37.50%</td>\n",
       "      <td>2/4</td>\n",
       "      <td>50.00%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>OC1=C(OC)C(C(C([H])=C(OC)C(O)=C2)=C2C3)=C(C3N(...</td>\n",
       "      <td>MSMS_7</td>\n",
       "      <td>0.08</td>\n",
       "      <td>0.28</td>\n",
       "      <td>7/26</td>\n",
       "      <td>26.92%</td>\n",
       "      <td>4/10</td>\n",
       "      <td>40.00%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>NC(C(O)=O)CC1=CC(O)=C(O)C=C1</td>\n",
       "      <td>L-DOPA</td>\n",
       "      <td>0.07</td>\n",
       "      <td>0.00</td>\n",
       "      <td>4/12</td>\n",
       "      <td>33.33%</td>\n",
       "      <td>3/5</td>\n",
       "      <td>60.00%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>CC1=CC=CC(=C1O)C=O</td>\n",
       "      <td>methylsalicyladehyde</td>\n",
       "      <td>0.90</td>\n",
       "      <td>0.57</td>\n",
       "      <td>5/12</td>\n",
       "      <td>41.67%</td>\n",
       "      <td>2/5</td>\n",
       "      <td>40.00%</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>OC1=CC=C(CC=O)C=C1</td>\n",
       "      <td>4-hydroxyphenyl-acetaldehyde</td>\n",
       "      <td>1.00</td>\n",
       "      <td>0.58</td>\n",
       "      <td>3/9</td>\n",
       "      <td>33.33%</td>\n",
       "      <td>3/5</td>\n",
       "      <td>60.00%</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "                                               SMILES  \\\n",
       "1       CC(C)CCCC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C   \n",
       "2   CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C=C...   \n",
       "3          COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O   \n",
       "4                                CC(C)C1=CC=C(C=C1)CO   \n",
       "5   OC1=C([H])C([H])=CC(C2)=C1C3=C(C2N(C)CC4)C4=CC...   \n",
       "6         [H]C1=CC(C2)=C(C=C1)C3=C(C2N(C)CC4)C4=CC=C3   \n",
       "7   [H]C(C([H])=C1)=C(OC)C2=C1CC3C4=C2C(OC)=C(OC)C...   \n",
       "8         CN1C(CC2=CC=C(OC)C=C2)C3=CC(OC)=C(O)C=C3CC1   \n",
       "9   OC1=C(OC)C([H])=CC(C2)=C1C3=C(C2N(C)CC4)C4=CC(...   \n",
       "10                C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2   \n",
       "11         CN1C(CC2=CC=C(OC)C=C2)C3=CC(O)=C(O)C=C3CC1   \n",
       "12  OC1=C(OC)C=C2C3=C1C(C(OC)=C([H])C([H])=C4)=C4C...   \n",
       "13         CN1C(CC2=CC=C(O)C=C2)C3=CC(OC)=C(O)C=C3CC1   \n",
       "14          CN1C(CC2=CC=C(O)C=C2)C3=CC(O)=C(O)C=C3CC1   \n",
       "15  OC1=C(OC)C([H])=CC(C2)=C1C3=C(C2NCC4)C4=CC(OC)...   \n",
       "16                                   CN1C2CCC1CC(C2)O   \n",
       "17  OC1=C(OC)C(C(C([H])=C(OC)C(O)=C2)=C2C3)=C(C3NC...   \n",
       "18                               NCCC1=CC(O)=C(O)C=C1   \n",
       "19            CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC   \n",
       "20          OC1=C(OC)C=C(C(CC2=CC=C(O)C=C2)NCC3)C3=C1   \n",
       "21                         O=C(C(O)=O)CC1=CC=C(O)C=C1   \n",
       "22           OC1=C(O)C=C(C(CC2=CC=C(O)C=C2)NCC3)C3=C1   \n",
       "23                      OC1=CC=C(C[C@H](N)C(O)=O)C=C1   \n",
       "24  OC1=C(OC)C(C(C([H])=C(OC)C(O)=C2)=C2C3)=C(C3N(...   \n",
       "25                       NC(C(O)=O)CC1=CC(O)=C(O)C=C1   \n",
       "26                                 CC1=CC=CC(=C1O)C=O   \n",
       "27                                 OC1=CC=C(CC=O)C=C1   \n",
       "\n",
       "                            Name Distance Standard deviation  \\\n",
       "1                cholecalciferol     0.03               1.00   \n",
       "2                  beta-carotene     0.00               0.93   \n",
       "3                      quinidine     0.03               0.87   \n",
       "4    4-isopropylbenzyl alcohohol     0.05               0.71   \n",
       "5                         MSMS_9     0.07               0.67   \n",
       "6                        MSMS_14     0.06               0.64   \n",
       "7                        MSMS_11     0.09               0.62   \n",
       "8                         MSMS_3     0.09               0.55   \n",
       "9                        MSMS_12     0.07               0.53   \n",
       "10                       flavone     0.00               0.43   \n",
       "11                        MSMS_4     0.09               0.53   \n",
       "12                       MSMS_10     0.07               0.49   \n",
       "13                        MSMS_1     0.10               0.48   \n",
       "14                        MSMS_2     0.10               0.48   \n",
       "15                       MSMS_13     0.11               0.49   \n",
       "16                       tropine     0.01               0.38   \n",
       "17                        MSMS_8     0.12               0.45   \n",
       "18                      dopamine     0.07               0.38   \n",
       "19                       khellin     0.03               0.33   \n",
       "20                        MSMS_6     0.09               0.39   \n",
       "21  4-Hydroxyphenyl-pyruvic acid     0.09               0.38   \n",
       "22                        MSMS_5     0.09               0.38   \n",
       "23                    L-Tyrosine     0.10               0.38   \n",
       "24                        MSMS_7     0.08               0.28   \n",
       "25                        L-DOPA     0.07               0.00   \n",
       "26          methylsalicyladehyde     0.90               0.57   \n",
       "27  4-hydroxyphenyl-acetaldehyde     1.00               0.58   \n",
       "\n",
       "   Matching peaks HMBC Mathcing rate HMBC Matching peaks HSQC  \\\n",
       "1                68/63            107.94%                9/22   \n",
       "2                31/36             86.11%               13/14   \n",
       "3                37/41             90.24%                7/16   \n",
       "4                 9/13             69.23%                 6/6   \n",
       "5                 5/27             18.52%                9/11   \n",
       "6                14/33             42.42%                9/12   \n",
       "7                 6/24             25.00%                8/11   \n",
       "8                11/27             40.74%                6/11   \n",
       "9                 4/25             16.00%                6/11   \n",
       "10               17/17            100.00%                 7/8   \n",
       "11               10/26             38.46%                6/10   \n",
       "12                8/27             29.63%                5/11   \n",
       "13               10/26             38.46%                5/10   \n",
       "14                9/25             36.00%                 6/9   \n",
       "15                3/22             13.64%                6/10   \n",
       "16                8/10             80.00%                 5/5   \n",
       "17                6/22             27.27%                 3/9   \n",
       "18                2/11             18.18%                 2/5   \n",
       "19                 7/9             77.78%                 5/6   \n",
       "20                7/22             31.82%                 0/9   \n",
       "21                 4/9             44.44%                 1/4   \n",
       "22                4/21             19.05%                 0/8   \n",
       "23                 3/8             37.50%                 2/4   \n",
       "24                7/26             26.92%                4/10   \n",
       "25                4/12             33.33%                 3/5   \n",
       "26                5/12             41.67%                 2/5   \n",
       "27                 3/9             33.33%                 3/5   \n",
       "\n",
       "   Mathcing rate HSQC  \n",
       "1              40.91%  \n",
       "2              92.86%  \n",
       "3              43.75%  \n",
       "4             100.00%  \n",
       "5              81.82%  \n",
       "6              75.00%  \n",
       "7              72.73%  \n",
       "8              54.55%  \n",
       "9              54.55%  \n",
       "10             87.50%  \n",
       "11             60.00%  \n",
       "12             45.45%  \n",
       "13             50.00%  \n",
       "14             66.67%  \n",
       "15             60.00%  \n",
       "16            100.00%  \n",
       "17             33.33%  \n",
       "18             40.00%  \n",
       "19             83.33%  \n",
       "20              0.00%  \n",
       "21             25.00%  \n",
       "22              0.00%  \n",
       "23             50.00%  \n",
       "24             40.00%  \n",
       "25             60.00%  \n",
       "26             40.00%  \n",
       "27             60.00%  "
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "print(\"Clustering the peaks in the measured spectrum...\")\n",
    "cluster2dspectrum(cp, project)\n",
    "print(\"Detecting communities in the measures spectrum...\")\n",
    "cluster2dspectrumlouvain(cp, project)\n",
    "print(\"Calculating best hits in your compounds...\")\n",
    "print(\"Processed data: Results\")\n",
    "display(similarity(cp, project, False))"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "f11af317",
   "metadata": {},
   "source": [
    "____\n",
    "### Call images for visual validation (peak profiling and matching rates)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "6dd1b9dc",
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "d48a5bdbdc33414bb617596c6b78870a",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "Dropdown(description='Chose your compound:', options=('flavone', 'quinidine', 'cholecalciferol', 'L-DOPA', '4-…"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "data_project = datapath+os.sep+project+os.sep+'plots'+os.sep\n",
    "from IPython.display import Image\n",
    "files = [f[0:len(f)-4] for f in os.listdir(data_project) if not os.path.isdir(os.path.join(data_project, f))]\n",
    "menu = widgets.Dropdown(\n",
    "       options=files,\n",
    "       description='Chose your compound:',\n",
    "       style={'description_width': 'initial'})\n",
    "menu\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "8effdfc7",
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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DmwpOBABAb9N4xKtfhdo0uCkdHR2dj/90nnwtX/968sgjyQMPJN/7Xo9EBOAQ5Mw4qlJjY2NeeOGFvPzyyzn22GPTeExj5l4xN1998KtpPKIxnz/385WOCABAhX3nku/kc//9ubRvb88///k/J+uTxx9/PH369MkJJ5ywz+PXr391e926nssJwKFFGUdV6tOnT84888yUy+WUSqUkyenHnp7vX/r9CicDAKC3GD5geL459ZuvPjE4GT16dOf8uC+XXJL86EdJXV0ydWoPhQTgkKOMo6p1dZACAIByuZzt27enrm7n/wbd/vjtWbN5TT5w8gdyRP0Ru73+/POTM89MamuTvn2LTgvAwUoZx34pl8tZsGBBtmzZkvvuuy9vfvOb069fv0rHAgCAXbS1tWX+/Plpa2tLQ0NDfrLhJ/n8fTtvbfKdhd/JgmkLXvO4ww4rMiUAhwJf4EC3/OSpn+TYGcfmDTe9IQ+1PJTW1tasXr06SbJx48Y8++yzhWV5/vnns3jx4rz88sv5zyX/me8+9t28su2Vwj7/9Wpvb8+TTz6ZZ555Jjt27Kh0HACAQ8KKFSvS1taWJGlpacl/PfNfnft+8/xvsmnrpkpFA+AQ48w4uuV//uR/Zs3mNUmSq396dX72np/tcqlo34LO33/hhReyYMHO317+2/x/y+yW2UmSWQtn5b8/9N+FZHi9Hn744az7v3cA3rx5c04++eQKJwIAOPj98dUbpVIp72h+R+5fdX+S5C/H/mUG9h1YqWgAHGKUcXRL39q+u2wffvjheeMb35iFCxfm+OOPz+jRowvJsWHDhs7t36z7Tef2fSvuS3tHe/rV9c5LZcvlctb/0ddy/fE2AAA9Z8yYMdmyZUs2btyY0aNHZ+rIqTlt9GlZs3lNpjb7dgYAiqOMo1u+/67v5+/u/rv079M/37x45zdTjRo1KosXL8748eMLy3H00UfnmWeeybZt2zJl6JQs2rQoSfLnjX/ea4u4TVs35eM//XgeW/VY3nr4W/PmI99cWHkJAHCoq6mpyYQJE3Z57qzRZ1UoDQCHMmUc3XJ249lZ+DcLKx0jgwYNynnnnZdNmzblbUe8LZcsuyQvtr2Yd094d6Wj7dEX7v9CvvXot5Ikv335t3nyrU+mcURjhVMBAAAARVLGUbX69evXee+Pi5svrnCafXvplZc6t7du35oUc3s9AAAAoBfxbapQkGvPvDZjBo9JTakmn3rzpzLmyDGVjgQAAAAUzJlx9Kj2jvZ897HvpramNh84+QPpU9un0pEq5vghx2fZ3y/Ltu3bDul/DwAA1aZcLqdUKlU6BgAHCWUcPeqK//eK/Gjxj5IkP3jgB/nM+M/k9NNPz6BBgyqcrHIUcQAA1WH79u15+OGH09ramqOPPjqnnHKKUg6A/eYyVXrU/Svu79z+3Ybfpa2tLU8//XQFEwEAQNe0tLTkxRdfTLlczvPPP5/Vq1dXOhIABwFlHD3qnePf2bk9ZfCUJEldnRMyAQDo/f50bu3TxxUOAOw/rQg96ptTv5m/GvdX2bhhYxq2NKS+vj4nnHBCpWMBAMA+jRw5MuvXr++8THXo0KGVjgTAQUAZR48qlUq5uPniSscAAIBuK5VKOfHEEysdA4CDjMtUAQAAAKAgyjgAAAAAKIgyDgAAAAAKoowDAAAAgIIo4wAAAACgIMo4AAAAACiIMg4AAAAACqKMAwAAAICCKOMAAAAAoCDKOAAAAAAoiDIOAAAAAAqijAMAAACAgijjAAAAAKAgyjgAAAAAKIgyDgAAAAAKoowDAAAAgIIo4wAAAACgIMo4AAAAACiIMg4AAAAACqKMAwAAAICCKOMAAAAAoCDKOAAAAAAoiDIOAAAAAAqijAMAAACAgijjAAAAAKAgyjgAAAAAKIgyDgAAAAAKoowDAAAAgIIo4wAAAACgIMo4AAAAACiIMg4AAAAACqKMAwAAAICCKOMAAAAAoCDKOAAAAAAoiDIOAAAAAAqijAMAAACAgijjAAAAAKAgyjgAAAAAKIgyDgAAAAAKoowDAAAAgIIo4wAAAACgIMo4AAAAAChIl8q4q6++Ok1NTSmVSlm0aFHn801NTRk/fnwmTZqUSZMm5T/+4z869y1ZsiRnnHFGmpubc/rpp2fx4sUHPj0AAL2WGRIAYHddKuMuu+yyzJs3L42Njbvt+9GPfpSFCxdm4cKFee9739v5/Ec+8pFMmzYtTz/9dK699tpceeWVBy41AAC9nhkSAGB3XSrjzjnnnDQ0NHT5TdesWZNHHnkkV1xxRZLk0ksvzfLly7NixYrXFRIAgOpjhgQA2F3d/r7B+9///uzYsSNvetObcv3112fYsGFZtWpVRo4cmbq6nW9fKpUyevToPPvss2lqatrtPWbMmJEZM2Z0Pm5ra8vcuXP3NxoF2rJlizWrQtat+liz6mTdYHf7O0OaHw8Ofj5WH2tWnaxb9bFmB7f9KuN+8YtfZPTo0dm2bVv+6Z/+KR/60Ifyn//5n0l2Dk9/rFwu7/F9rrnmmlxzzTWdj4cNG5YLLrhgf6JRsLlz51qzKmTdqo81q07WDXZ1IGZI8+PBwc/H6mPNqpN1qz7W7OC2X2Xc6NGjkyR9+vTJxz/+8TQ3NydJRo0alZaWlnR0dKSuri7lcjmrVq3qfD0AAIcuMyQAcCjr0j3jXsvmzZuzbt26zse33XZbJk+enCQZPnx4Jk+enFtvvTVJcscdd6Spqek1L1EFAODQYYYEAA51XToz7qqrrsqcOXOyevXqnH/++Rk4cGDuueeeXHrppdm+fXvK5XLGjh2b7373u53H3Hzzzfnwhz+c6dOn5/DDD8/s2bN77A8BAEDvY4YEANhdl8q4mTNnZubMmbs9/+ijj+7xmHHjxmX+/PmvPxkAAFXNDAkAsLvXfZkqAAAAANA9yjgAAAAAKIgyDgAAAAAKoowDAAAAgIIo4wAAAACgIMo4AAAAACiIMg4AAAAACqKMAwAAAICCKOMAAAAAoCDKOAAAAAAoSF2lA3BoaGtry8qVK1NfX5+mpqaUSqXCM2zbti3Lly9PkowdOzZ1df76AwAAAMXSRtDjduzYkQceeCCvvPJKkmTr1q0ZN25ckqRjR0e+/vDX8/zG5/PR0z6axsGNPZbjkUceyZo1a5Ik69evz2mnndZjnwUAAADwWpRx9Lht27Z1FnFJsmHDhs7tz/3353L9vOuTJLcvvj1L/25pamtqeyTHH3/uH28DAAAAFMU94+hx/fr1y9FHH50kqampyahRozr3PfbCY53bK9atyIb2nivJGhtfPetu9OjRPfY5AAAAAHvizDgKceqpp2bdunXp169f+vfv3/n8lZOvzD3P3JOOHR15z4T35MjDjuyxDM3NzTn66KNTKpUyaNCgHvscAAAAgD1RxlGIUqmUI4/cvWh71wnvytMfezpr29bmtJE9fw+3ww8/PEmyav2qvOMH78iSl5bk2jOuzWf//LM9/tkAAAAALlOl4sYcOSanH3t6od+wev286/Po6kezaeumfO6+z2XlupWFfTYAAABw6FLGcUjq3+fVS2VrS7XpW9u3gmkAAACAQ4XLVDkk/dM5/5SV61dmSeuSXPPma3LMoGMqHQkAAAA4BCjjOCQNrh+cH777h5WOAQAAABxiXKYKAAAAAAVRxgEAAABAQZRxAAAAAFAQZRwAAAAAFEQZBwAAAAAFUcYBAAAAQEGUcQAAAABQEGUcAAAAABREGQcAAAAABVHGAQAAAEBBlHEAAAAAUBBlHPutra0t27dvz7p16yodBQAAAKBXU8axX9rb2zNv3rxs27Yt8+bNS2tra7Z0bMn6LesrHQ0AAACg11HGsV82bNiQ9vb2JEm5XM5dj9+V4V8ZnsFfHpwv3P+FCqcDAAAA6F2UceyXI444IvX19UmSmpqazFo6Kxu3bkySfP6+z6e9o72S8QAAAAB6FWUc+6Vv3745++yz06dPn5x99tlpPKqxc9/wAcPTt7ZvBdMBAAAA9C51lQ5A9auvr09tbW0OP/zwfPWCr6a+tj5r29bms+d8NqVSqdLxAAAAAHoNZRwH1JGHHZmb335zpWMAAAAA9EouUwUAAACAgijjAAAAAKAgyjgAAAAAKIgyDgAAAAAKoowDAAAAgIIo4wAAAACgIMo4AAAAACiIMg4AAAAACqKMAwAAAICCKOMAAAAAoCDKOAAAAAAoiDIOAAAAAAqijAMAAACAgijjAAAAAKAgyjgAAAAAKIgyDgAAAAAKoowDAAAAgIIo4wAAAACgIMo4AAAAACiIMg4AAAAACqKMAwAAAICCKOMAAAAAoCDKOAAAAAAoiDIOAAAAAAqijAMAAACAgijjAAAAAKAgyjgAAAAAKIgyDgAAAAAK0qUy7uqrr05TU1NKpVIWLVqUJFm3bl0mTZrU+U9zc3Pq6ury0ksvJUnOPffcjB07tnP/jTfe2HN/CgAAeh0zJADA7uq68qLLLrss1157bc4666zO5wYPHpyFCxd2Pr7hhhty//3356ijjup87qabbsrUqVMPYFwAAKqFGRIAYHddKuPOOeecfb5m1qxZ+eIXv7jfgQAAODiYIQEAdndA7hk3f/78tLa27vYbzE9/+tM56aST8t73vjfLli07EB8FAMBBwgwJAByKunRm3L58+9vfzgc/+MHU1b36drfccktGjRqVcrmcmTNnZurUqVm8ePFrHj9jxozMmDGj83FbW1vmzp17IKJRkC1btlizKmTdqo81q07WDV7b/syQ5seDg5+P1ceaVSfrVn2s2cGtVC6Xy119cVNTU+66665MnDix87nNmzfnmGOOycMPP5zx48fv8dj6+vr8/ve/z5AhQ/b5OcOGDcvatWu7GoteYO7cubngggsqHYNusm7Vx5pVJ+tWfRoaGtLS0lLpGAeNImZI82N18vOx+liz6mTdqo81qz7dmR/3+zLVH/7whzn55JN3GaI6OjrywgsvdD6+4447MmLEiC4VcQAAHPzMkADAoap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      "text/plain": [
       "<IPython.core.display.Image object>"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "target = menu.value\n",
    "Image(filename=data_project+target+'.png')"
   ]
  },
  {
   "cell_type": "markdown",
   "id": "4a04cdab",
   "metadata": {},
   "source": [
    "#### THANK YOU for using NMRfilter. Please, keep in touch as we continue to improve it.\n",
    "Stefan Kuhn: stefan.kuhn@ut.ee\n",
    "\n",
    "Ricardo M. Borges: ricardo_mborges@ufrj.br"
   ]
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3",
   "language": "python",
   "name": "python3"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.7.10"
  },
  "toc": {
   "base_numbering": 1,
   "nav_menu": {},
   "number_sections": false,
   "sideBar": false,
   "skip_h1_title": false,
   "title_cell": "Table of Contents",
   "title_sidebar": "Contents",
   "toc_cell": false,
   "toc_position": {},
   "toc_section_display": false,
   "toc_window_display": false
  }
 },
 "nbformat": 4,
 "nbformat_minor": 5
}