Part3_QSAR_Drug_Discovery.ipynb

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   "source": [
    "# Part 3 Descriptor Calculation and Dataset Preparation\n",
    "Calculating molecular descriptors that are essentially quantitative description of the compounds in the dataset. Finally, we will be preparing this into a dataset for subsequent model building in Part 4"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Download PaDEL-Descriptor"
   ]
  },
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     "text": [
      "Collecting package metadata (current_repodata.json): done\n",
      "Solving environment: done\n",
      "\n",
      "## Package Plan ##\n",
      "\n",
      "  environment location: /opt/anaconda3\n",
      "\n",
      "  added / updated specs:\n",
      "    - wget\n",
      "\n",
      "\n",
      "The following packages will be downloaded:\n",
      "\n",
      "    package                    |            build\n",
      "    ---------------------------|-----------------\n",
      "    ca-certificates-2020.6.24  |                0         132 KB  anaconda\n",
      "    certifi-2020.6.20          |           py38_0         159 KB  anaconda\n",
      "    conda-4.9.0                |           py38_0         3.1 MB  anaconda\n",
      "    openssl-1.1.1g             |       h1de35cc_0         3.4 MB  anaconda\n",
      "    wget-1.20.1                |       h051b688_0         478 KB  anaconda\n",
      "    ------------------------------------------------------------\n",
      "                                           Total:         7.2 MB\n",
      "\n",
      "The following NEW packages will be INSTALLED:\n",
      "\n",
      "  wget               anaconda/osx-64::wget-1.20.1-h051b688_0\n",
      "\n",
      "The following packages will be SUPERSEDED by a higher-priority channel:\n",
      "\n",
      "  ca-certificates                                 pkgs/main --> anaconda\n",
      "  certifi                                         pkgs/main --> anaconda\n",
      "  conda              conda-forge::conda-4.9.0-py38h5347e94~ --> anaconda::conda-4.9.0-py38_0\n",
      "  openssl                                         pkgs/main --> anaconda\n",
      "\n",
      "\n",
      "\n",
      "Downloading and Extracting Packages\n",
      "certifi-2020.6.20    | 159 KB    | ##################################### | 100% \n",
      "ca-certificates-2020 | 132 KB    | ##################################### | 100% \n",
      "conda-4.9.0          | 3.1 MB    | ##################################### | 100% \n",
      "wget-1.20.1          | 478 KB    | ##################################### | 100% \n",
      "openssl-1.1.1g       | 3.4 MB    | ##################################### | 100% \n",
      "Preparing transaction: done\n",
      "Verifying transaction: done\n",
      "Executing transaction: done\n",
      "\n",
      "Note: you may need to restart the kernel to use updated packages.\n"
     ]
    }
   ],
   "source": [
    "conda install -c anaconda wget"
   ]
  },
  {
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     "text": [
      "--2020-11-07 15:19:24--  https://github.com/dataprofessor/bioinformatics/raw/master/padel.zip\n",
      "Resolving github.com... 192.30.255.112\n",
      "Connecting to github.com|192.30.255.112|:443... connected.\n",
      "HTTP request sent, awaiting response... 302 Found\n",
      "Location: https://raw.githubusercontent.com/dataprofessor/bioinformatics/master/padel.zip [following]\n",
      "--2020-11-07 15:19:24--  https://raw.githubusercontent.com/dataprofessor/bioinformatics/master/padel.zip\n",
      "Resolving raw.githubusercontent.com... 151.101.40.133\n",
      "Connecting to raw.githubusercontent.com|151.101.40.133|:443... connected.\n",
      "HTTP request sent, awaiting response... 200 OK\n",
      "Length: 25768637 (25M) [application/zip]\n",
      "Saving to: 'padel.zip'\n",
      "\n",
      "padel.zip           100%[===================>]  24.57M  7.99MB/s    in 3.1s    \n",
      "\n",
      "2020-11-07 15:19:28 (7.99 MB/s) - 'padel.zip' saved [25768637/25768637]\n",
      "\n",
      "--2020-11-07 15:19:28--  https://github.com/dataprofessor/bioinformatics/raw/master/padel.sh\n",
      "Resolving github.com... 192.30.255.112\n",
      "Connecting to github.com|192.30.255.112|:443... connected.\n",
      "HTTP request sent, awaiting response... 302 Found\n",
      "Location: https://raw.githubusercontent.com/dataprofessor/bioinformatics/master/padel.sh [following]\n",
      "--2020-11-07 15:19:28--  https://raw.githubusercontent.com/dataprofessor/bioinformatics/master/padel.sh\n",
      "Resolving raw.githubusercontent.com... 151.101.40.133\n",
      "Connecting to raw.githubusercontent.com|151.101.40.133|:443... connected.\n",
      "HTTP request sent, awaiting response... 200 OK\n",
      "Length: 231 [text/plain]\n",
      "Saving to: 'padel.sh'\n",
      "\n",
      "padel.sh            100%[===================>]     231  --.-KB/s    in 0s      \n",
      "\n",
      "2020-11-07 15:19:29 (3.86 MB/s) - 'padel.sh' saved [231/231]\n",
      "\n"
     ]
    }
   ],
   "source": [
    "! wget https://github.com/dataprofessor/bioinformatics/raw/master/padel.zip\n",
    "! wget https://github.com/dataprofessor/bioinformatics/raw/master/padel.sh"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
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    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Archive:  padel.zip\n",
      "   creating: PaDEL-Descriptor/\n",
      "  inflating: __MACOSX/._PaDEL-Descriptor  \n",
      "  inflating: PaDEL-Descriptor/MACCSFingerprinter.xml  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/._MACCSFingerprinter.xml  \n",
      "  inflating: PaDEL-Descriptor/AtomPairs2DFingerprinter.xml  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/._AtomPairs2DFingerprinter.xml  \n",
      "  inflating: PaDEL-Descriptor/EStateFingerprinter.xml  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/._EStateFingerprinter.xml  \n",
      "  inflating: PaDEL-Descriptor/Fingerprinter.xml  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/._Fingerprinter.xml  \n",
      "  inflating: PaDEL-Descriptor/.DS_Store  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/._.DS_Store  \n",
      "   creating: PaDEL-Descriptor/license/\n",
      "  inflating: __MACOSX/PaDEL-Descriptor/._license  \n",
      "  inflating: PaDEL-Descriptor/KlekotaRothFingerprintCount.xml  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/._KlekotaRothFingerprintCount.xml  \n",
      "  inflating: PaDEL-Descriptor/config  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/._config  \n",
      "  inflating: PaDEL-Descriptor/PubchemFingerprinter.xml  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/._PubchemFingerprinter.xml  \n",
      "  inflating: PaDEL-Descriptor/ExtendedFingerprinter.xml  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/._ExtendedFingerprinter.xml  \n",
      "  inflating: PaDEL-Descriptor/KlekotaRothFingerprinter.xml  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/._KlekotaRothFingerprinter.xml  \n",
      "  inflating: PaDEL-Descriptor/GraphOnlyFingerprinter.xml  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/._GraphOnlyFingerprinter.xml  \n",
      "  inflating: PaDEL-Descriptor/SubstructureFingerprinter.xml  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/._SubstructureFingerprinter.xml  \n",
      "  inflating: PaDEL-Descriptor/Descriptors.xls  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/._Descriptors.xls  \n",
      "   creating: PaDEL-Descriptor/lib/\n",
      "  inflating: __MACOSX/PaDEL-Descriptor/._lib  \n",
      "  inflating: PaDEL-Descriptor/PaDEL-Descriptor.jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/._PaDEL-Descriptor.jar  \n",
      "  inflating: PaDEL-Descriptor/SubstructureFingerprintCount.xml  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/._SubstructureFingerprintCount.xml  \n",
      "  inflating: PaDEL-Descriptor/AtomPairs2DFingerprintCount.xml  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/._AtomPairs2DFingerprintCount.xml  \n",
      "  inflating: PaDEL-Descriptor/descriptors.xml  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/._descriptors.xml  \n",
      "  inflating: PaDEL-Descriptor/license/lgpl-2.1.txt  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/license/._lgpl-2.1.txt  \n",
      "  inflating: PaDEL-Descriptor/license/LICENSE.txt  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/license/._LICENSE.txt  \n",
      "  inflating: PaDEL-Descriptor/license/README - CDK  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/license/._README - CDK  \n",
      "  inflating: PaDEL-Descriptor/license/lgpl.license  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/license/._lgpl.license  \n",
      "  inflating: PaDEL-Descriptor/lib/ambit2-core-2.4.7-SNAPSHOT(3).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-core-2.4.7-SNAPSHOT(3).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/libPaDEL-Jobs(6).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Jobs(6).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/libPaDEL.jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL.jar  \n",
      "  inflating: PaDEL-Descriptor/lib/jgrapht-0.6.0(4).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jgrapht-0.6.0(4).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/commons-cli-1.2(2).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._commons-cli-1.2(2).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/xom-1.1(1).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._xom-1.1(1).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/swing-worker-1.1.jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._swing-worker-1.1.jar  \n",
      "  inflating: PaDEL-Descriptor/lib/commons-cli-1.2(3).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._commons-cli-1.2(3).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/jgrapht-0.6.0(5).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jgrapht-0.6.0(5).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/jama(1).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jama(1).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/appframework-1.0.3.jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._appframework-1.0.3.jar  \n",
      "  inflating: PaDEL-Descriptor/lib/libPaDEL-Jobs(7).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Jobs(7).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/vecmath1.2-1.14.jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._vecmath1.2-1.14.jar  \n",
      "  inflating: PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(6).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-smarts-2.4.7-SNAPSHOT(6).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/ambit2-core-2.4.7-SNAPSHOT(2).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-core-2.4.7-SNAPSHOT(2).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/jama(6).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jama(6).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/jgrapht-0.6.0(2).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jgrapht-0.6.0(2).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/libPaDEL-Descriptor(3).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Descriptor(3).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/commons-cli-1.2(4).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._commons-cli-1.2(4).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/ambit2-base-2.4.7-SNAPSHOT.jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-base-2.4.7-SNAPSHOT.jar  \n",
      "  inflating: PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(1).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-smarts-2.4.7-SNAPSHOT(1).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/commons-cli-1.2.jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._commons-cli-1.2.jar  \n",
      "  inflating: PaDEL-Descriptor/lib/commons-cli-1.2(8).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._commons-cli-1.2(8).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/jgrapht-0.6.0.jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jgrapht-0.6.0.jar  \n",
      "  inflating: PaDEL-Descriptor/lib/libPaDEL-Jobs(1).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Jobs(1).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/libPaDEL-Jobs.jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Jobs.jar  \n",
      "  inflating: PaDEL-Descriptor/lib/ambit2-core-2.4.7-SNAPSHOT(4).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-core-2.4.7-SNAPSHOT(4).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/xom-1.1.jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._xom-1.1.jar  \n",
      "  inflating: PaDEL-Descriptor/lib/commons-cli-1.2(5).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._commons-cli-1.2(5).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/libPaDEL-Descriptor(2).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Descriptor(2).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/jgrapht-0.6.0(3).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jgrapht-0.6.0(3).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/jama(7).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jama(7).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/ambit2-core-2.4.7-SNAPSHOT.jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-core-2.4.7-SNAPSHOT.jar  \n",
      "  inflating: PaDEL-Descriptor/lib/commons-cli-1.2(6).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._commons-cli-1.2(6).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/libPaDEL-Descriptor(1).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Descriptor(1).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/jama(4).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jama(4).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/libPaDEL-Jobs(2).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Jobs(2).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(3).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-smarts-2.4.7-SNAPSHOT(3).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(2).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-smarts-2.4.7-SNAPSHOT(2).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT.jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-smarts-2.4.7-SNAPSHOT.jar  \n",
      "  inflating: PaDEL-Descriptor/lib/libPaDEL-Jobs(3).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Jobs(3).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/l2fprod-common-all(1).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._l2fprod-common-all(1).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/jama.jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jama.jar  \n",
      "  inflating: PaDEL-Descriptor/lib/l2fprod-common-all.jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._l2fprod-common-all.jar  \n",
      "  inflating: PaDEL-Descriptor/lib/jama(5).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jama(5).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/jgrapht-0.6.0(1).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jgrapht-0.6.0(1).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/commons-cli-1.2(7).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._commons-cli-1.2(7).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/libPaDEL-Descriptor.jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Descriptor.jar  \n",
      "  inflating: PaDEL-Descriptor/lib/libPaDEL-Jobs(4).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Jobs(4).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/cdk-1.4.15.jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._cdk-1.4.15.jar  \n",
      "  inflating: PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(5).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-smarts-2.4.7-SNAPSHOT(5).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/ambit2-core-2.4.7-SNAPSHOT(1).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-core-2.4.7-SNAPSHOT(1).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/libPaDEL-Jobs(8).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Jobs(8).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/jgrapht-0.6.0(6).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jgrapht-0.6.0(6).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/jama(2).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jama(2).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/jama(3).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._jama(3).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/commons-cli-1.2(1).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._commons-cli-1.2(1).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/guava-17.0.jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._guava-17.0.jar  \n",
      "  inflating: PaDEL-Descriptor/lib/ambit2-smarts-2.4.7-SNAPSHOT(4).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._ambit2-smarts-2.4.7-SNAPSHOT(4).jar  \n",
      "  inflating: PaDEL-Descriptor/lib/libPaDEL-Jobs(5).jar  \n",
      "  inflating: __MACOSX/PaDEL-Descriptor/lib/._libPaDEL-Jobs(5).jar  \n"
     ]
    }
   ],
   "source": [
    "! unzip padel.zip"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Load Bioacitivty Data\n",
    "Download the curated ChEMBL bioactivity data that has been pre-processed from Parts 1 and 2 of this Bioinformatics Project series. Here we will be using the bioactivity_data_3class_pIC50.csv file that essentially contain the pIC50 values that we will be using for building a regression model."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [
    {
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       "      <th>molecule_chembl_id</th>\n",
       "      <th>canonical_smiles</th>\n",
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       "      <th>LogP</th>\n",
       "      <th>NumHDonors</th>\n",
       "      <th>NumHAcceptors</th>\n",
       "      <th>pIC50</th>\n",
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       "      <th>0</th>\n",
       "      <td>0</td>\n",
       "      <td>CHEMBL133897</td>\n",
       "      <td>CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1</td>\n",
       "      <td>active</td>\n",
       "      <td>312.325</td>\n",
       "      <td>2.80320</td>\n",
       "      <td>0.0</td>\n",
       "      <td>6.0</td>\n",
       "      <td>6.124939</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>1</td>\n",
       "      <td>CHEMBL336398</td>\n",
       "      <td>O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1</td>\n",
       "      <td>active</td>\n",
       "      <td>376.913</td>\n",
       "      <td>4.55460</td>\n",
       "      <td>0.0</td>\n",
       "      <td>5.0</td>\n",
       "      <td>7.000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>2</td>\n",
       "      <td>CHEMBL131588</td>\n",
       "      <td>CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1</td>\n",
       "      <td>inactive</td>\n",
       "      <td>426.851</td>\n",
       "      <td>5.35740</td>\n",
       "      <td>0.0</td>\n",
       "      <td>5.0</td>\n",
       "      <td>4.301030</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>3</td>\n",
       "      <td>CHEMBL130628</td>\n",
       "      <td>O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F</td>\n",
       "      <td>active</td>\n",
       "      <td>404.845</td>\n",
       "      <td>4.70690</td>\n",
       "      <td>0.0</td>\n",
       "      <td>5.0</td>\n",
       "      <td>6.522879</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>4</td>\n",
       "      <td>CHEMBL130478</td>\n",
       "      <td>CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)C</td>\n",
       "      <td>active</td>\n",
       "      <td>346.334</td>\n",
       "      <td>3.09530</td>\n",
       "      <td>0.0</td>\n",
       "      <td>6.0</td>\n",
       "      <td>6.096910</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4690</th>\n",
       "      <td>4690</td>\n",
       "      <td>CHEMBL4293155</td>\n",
       "      <td>CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3Cl)CC...</td>\n",
       "      <td>intermediate</td>\n",
       "      <td>511.150</td>\n",
       "      <td>7.07230</td>\n",
       "      <td>2.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>5.612610</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4691</th>\n",
       "      <td>4691</td>\n",
       "      <td>CHEMBL4282558</td>\n",
       "      <td>CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc(Cl)c3)...</td>\n",
       "      <td>intermediate</td>\n",
       "      <td>511.150</td>\n",
       "      <td>7.07230</td>\n",
       "      <td>2.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>5.595166</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4692</th>\n",
       "      <td>4692</td>\n",
       "      <td>CHEMBL4281727</td>\n",
       "      <td>CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(Br)cc3)...</td>\n",
       "      <td>intermediate</td>\n",
       "      <td>555.601</td>\n",
       "      <td>7.18140</td>\n",
       "      <td>2.0</td>\n",
       "      <td>3.0</td>\n",
       "      <td>5.419075</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4693</th>\n",
       "      <td>4693</td>\n",
       "      <td>CHEMBL4292349</td>\n",
       "      <td>CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc([N+](=...</td>\n",
       "      <td>intermediate</td>\n",
       "      <td>521.702</td>\n",
       "      <td>6.32710</td>\n",
       "      <td>2.0</td>\n",
       "      <td>5.0</td>\n",
       "      <td>5.460924</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4694</th>\n",
       "      <td>4694</td>\n",
       "      <td>CHEMBL4278260</td>\n",
       "      <td>CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(C#N)cc3...</td>\n",
       "      <td>intermediate</td>\n",
       "      <td>501.715</td>\n",
       "      <td>6.29058</td>\n",
       "      <td>2.0</td>\n",
       "      <td>4.0</td>\n",
       "      <td>5.555955</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>4695 rows × 9 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "      Unnamed: 0 molecule_chembl_id  \\\n",
       "0              0       CHEMBL133897   \n",
       "1              1       CHEMBL336398   \n",
       "2              2       CHEMBL131588   \n",
       "3              3       CHEMBL130628   \n",
       "4              4       CHEMBL130478   \n",
       "...          ...                ...   \n",
       "4690        4690      CHEMBL4293155   \n",
       "4691        4691      CHEMBL4282558   \n",
       "4692        4692      CHEMBL4281727   \n",
       "4693        4693      CHEMBL4292349   \n",
       "4694        4694      CHEMBL4278260   \n",
       "\n",
       "                                       canonical_smiles         class  \\\n",
       "0                 CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1        active   \n",
       "1            O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1        active   \n",
       "2     CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1      inactive   \n",
       "3         O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F        active   \n",
       "4             CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)C        active   \n",
       "...                                                 ...           ...   \n",
       "4690  CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3Cl)CC...  intermediate   \n",
       "4691  CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc(Cl)c3)...  intermediate   \n",
       "4692  CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(Br)cc3)...  intermediate   \n",
       "4693  CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3cccc([N+](=...  intermediate   \n",
       "4694  CC(C)(C)c1cc(/C=C/C(=O)NCCC2CCN(Cc3ccc(C#N)cc3...  intermediate   \n",
       "\n",
       "           MW     LogP  NumHDonors  NumHAcceptors     pIC50  \n",
       "0     312.325  2.80320         0.0            6.0  6.124939  \n",
       "1     376.913  4.55460         0.0            5.0  7.000000  \n",
       "2     426.851  5.35740         0.0            5.0  4.301030  \n",
       "3     404.845  4.70690         0.0            5.0  6.522879  \n",
       "4     346.334  3.09530         0.0            6.0  6.096910  \n",
       "...       ...      ...         ...            ...       ...  \n",
       "4690  511.150  7.07230         2.0            3.0  5.612610  \n",
       "4691  511.150  7.07230         2.0            3.0  5.595166  \n",
       "4692  555.601  7.18140         2.0            3.0  5.419075  \n",
       "4693  521.702  6.32710         2.0            5.0  5.460924  \n",
       "4694  501.715  6.29058         2.0            4.0  5.555955  \n",
       "\n",
       "[4695 rows x 9 columns]"
      ]
     },
     "execution_count": 1,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "import pandas as pd\n",
    "df3 = pd.read_csv(\"acetylcholinesterase_bioactivity_data_pIC50.csv\")\n",
    "df3"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "selection = ['canonical_smiles','molecule_chembl_id']\n",
    "df3_selection = df3[selection]\n",
    "df3_selection.to_csv('molecule.smi', sep='\\t', index=False, header=False)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "CCOc1nn(-c2cccc(OCc3ccccc3)c2)c(=O)o1\tCHEMBL133897\n",
      "O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC1CC1\tCHEMBL336398\n",
      "CN(C(=O)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F)c1ccccc1\tCHEMBL131588\n",
      "O=C(N1CCCCC1)n1nc(-c2ccc(Cl)cc2)nc1SCC(F)(F)F\tCHEMBL130628\n",
      "CSc1nc(-c2ccc(OC(F)(F)F)cc2)nn1C(=O)N(C)C\tCHEMBL130478\n",
      "cat: stdout: Broken pipe\n"
     ]
    }
   ],
   "source": [
    "! cat molecule.smi | head -5"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "    4695\n"
     ]
    }
   ],
   "source": [
    "! cat molecule.smi | wc -l"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Calculate Fingerprint Descriptors"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Calculate PaDEL Descriptors\n",
    "Automatically removes salts and small organic acids from chemical structure (removing impurities)\n",
    "Creates PubChem Fingerprint (local features of molecule)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "java -Xms1G -Xmx1G -Djava.awt.headless=true -jar ./PaDEL-Descriptor/PaDEL-Descriptor.jar -removesalt -standardizenitro -fingerprints -descriptortypes ./PaDEL-Descriptor/PubchemFingerprinter.xml -dir ./ -file descriptors_output.csv\n"
     ]
    }
   ],
   "source": [
    "! cat padel.sh"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {
    "collapsed": true,
    "jupyter": {
     "outputs_hidden": true
    }
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Processing CHEMBL133897 in molecule.smi (1/4695). \n",
      "Processing CHEMBL336398 in molecule.smi (2/4695). \n",
      "Processing CHEMBL131588 in molecule.smi (3/4695). \n",
      "Processing CHEMBL130628 in molecule.smi (4/4695). \n",
      "Processing CHEMBL130112 in molecule.smi (6/4695). Average speed: 3.94 s/mol.\n",
      "Processing CHEMBL130478 in molecule.smi (5/4695). Average speed: 7.61 s/mol.\n",
      "Processing CHEMBL130098 in molecule.smi (7/4695). Average speed: 4.02 s/mol.\n",
      "Processing CHEMBL337486 in molecule.smi (8/4695). Average speed: 2.04 s/mol.\n",
      "Processing CHEMBL336538 in molecule.smi (9/4695). Average speed: 1.76 s/mol.\n",
      "Processing CHEMBL131051 in molecule.smi (10/4695). Average speed: 1.55 s/mol.\n",
      "Processing CHEMBL341437 in molecule.smi (11/4695). Average speed: 1.47 s/mol.\n",
      "Processing CHEMBL335033 in molecule.smi (12/4695). Average speed: 1.49 s/mol.\n",
      "Processing CHEMBL122983 in molecule.smi (13/4695). Average speed: 1.31 s/mol.\n",
      "Processing CHEMBL338720 in molecule.smi (14/4695). Average speed: 1.17 s/mol.\n",
      "Processing CHEMBL339995 in molecule.smi (15/4695). Average speed: 1.07 s/mol.\n",
      "Processing CHEMBL335158 in molecule.smi (16/4695). Average speed: 1.04 s/mol.\n",
      "Processing CHEMBL106126 in molecule.smi (18/4695). Average speed: 0.95 s/mol.\n",
      "Processing CHEMBL131536 in molecule.smi (17/4695). Average speed: 0.98 s/mol.\n",
      "Processing CHEMBL334971 in molecule.smi (19/4695). Average speed: 0.91 s/mol.\n",
      "Processing CHEMBL336625 in molecule.smi (20/4695). Average speed: 0.88 s/mol.\n",
      "Processing CHEMBL130666 in molecule.smi (21/4695). Average speed: 0.89 s/mol.\n",
      "Processing CHEMBL134061 in molecule.smi (22/4695). Average speed: 0.80 s/mol.\n",
      "Processing CHEMBL133388 in molecule.smi (23/4695). Average speed: 0.80 s/mol.\n",
      "Processing CHEMBL130645 in molecule.smi (24/4695). Average speed: 0.77 s/mol.\n",
      "Processing CHEMBL133580 in molecule.smi (25/4695). Average speed: 0.73 s/mol.\n",
      "Processing CHEMBL336524 in molecule.smi (26/4695). Average speed: 0.72 s/mol.\n",
      "Processing CHEMBL336276 in molecule.smi (27/4695). Average speed: 0.69 s/mol.\n",
      "Processing CHEMBL131320 in molecule.smi (29/4695). Average speed: 0.66 s/mol.\n",
      "Processing CHEMBL334395 in molecule.smi (28/4695). Average speed: 0.67 s/mol.\n",
      "Processing CHEMBL339297 in molecule.smi (30/4695). Average speed: 0.64 s/mol.\n",
      "Processing CHEMBL337714 in molecule.smi (31/4695). Average speed: 0.62 s/mol.\n",
      "Processing CHEMBL122575 in molecule.smi (32/4695). Average speed: 0.60 s/mol.\n",
      "Processing CHEMBL130704 in molecule.smi (33/4695). Average speed: 0.61 s/mol.\n",
      "Processing CHEMBL46151 in molecule.smi (34/4695). Average speed: 0.58 s/mol.\n",
      "Processing CHEMBL54126 in molecule.smi (35/4695). Average speed: 0.58 s/mol.\n",
      "Processing CHEMBL297316 in molecule.smi (36/4695). Average speed: 0.56 s/mol.\n",
      "Processing CHEMBL65667 in molecule.smi (37/4695). Average speed: 0.56 s/mol.\n",
      "Processing CHEMBL431519 in molecule.smi (38/4695). Average speed: 0.55 s/mol.\n",
      "Processing CHEMBL296429 in molecule.smi (39/4695). Average speed: 0.54 s/mol.\n",
      "Processing CHEMBL154972 in molecule.smi (40/4695). Average speed: 0.52 s/mol.\n",
      "Processing CHEMBL152722 in molecule.smi (41/4695). Average speed: 0.52 s/mol.\n",
      "Processing CHEMBL544022 in molecule.smi (42/4695). Average speed: 0.51 s/mol.\n",
      "Processing CHEMBL349127 in molecule.smi (43/4695). Average speed: 0.51 s/mol.\n",
      "Processing CHEMBL156659 in molecule.smi (44/4695). Average speed: 0.51 s/mol.\n",
      "Processing CHEMBL45118 in molecule.smi (45/4695). Average speed: 0.49 s/mol.\n",
      "Processing CHEMBL542609 in molecule.smi (46/4695). Average speed: 0.49 s/mol.\n",
      "Processing CHEMBL155322 in molecule.smi (47/4695). Average speed: 0.48 s/mol.\n",
      "Processing CHEMBL154211 in molecule.smi (48/4695). Average speed: 0.47 s/mol.\n",
      "Processing CHEMBL1203537 in molecule.smi (49/4695). Average speed: 0.46 s/mol.\n",
      "Processing CHEMBL86 in molecule.smi (50/4695). Average speed: 0.47 s/mol.\n",
      "Processing CHEMBL47375 in molecule.smi (51/4695). Average speed: 0.46 s/mol.\n",
      "Processing CHEMBL542360 in molecule.smi (52/4695). Average speed: 0.46 s/mol.\n",
      "Processing CHEMBL345849 in molecule.smi (53/4695). Average speed: 0.45 s/mol.\n",
      "Processing CHEMBL154689 in molecule.smi (54/4695). Average speed: 0.44 s/mol.\n",
      "Processing CHEMBL346733 in molecule.smi (55/4695). Average speed: 0.44 s/mol.\n",
      "Processing CHEMBL416464 in molecule.smi (56/4695). Average speed: 0.44 s/mol.\n",
      "Processing CHEMBL1203539 in molecule.smi (57/4695). Average speed: 0.43 s/mol.\n",
      "Processing CHEMBL347729 in molecule.smi (58/4695). Average speed: 0.43 s/mol.\n",
      "Processing CHEMBL296786 in molecule.smi (59/4695). Average speed: 0.43 s/mol.\n",
      "Processing CHEMBL63173 in molecule.smi (60/4695). Average speed: 0.41 s/mol.\n",
      "Processing CHEMBL433041 in molecule.smi (61/4695). Average speed: 0.41 s/mol.\n",
      "Processing CHEMBL292788 in molecule.smi (62/4695). Average speed: 0.41 s/mol.\n",
      "Processing CHEMBL33051 in molecule.smi (63/4695). Average speed: 0.40 s/mol.\n",
      "Processing CHEMBL155392 in molecule.smi (64/4695). Average speed: 0.40 s/mol.\n",
      "Processing CHEMBL153311 in molecule.smi (65/4695). Average speed: 0.40 s/mol.\n",
      "Processing CHEMBL543546 in molecule.smi (66/4695). Average speed: 0.39 s/mol.\n",
      "Processing CHEMBL1420 in molecule.smi (67/4695). Average speed: 0.40 s/mol.\n",
      "Processing CHEMBL154263 in molecule.smi (69/4695). Average speed: 0.39 s/mol.\n",
      "Processing CHEMBL556172 in molecule.smi (68/4695). Average speed: 0.39 s/mol.\n",
      "Processing CHEMBL544669 in molecule.smi (70/4695). Average speed: 0.38 s/mol.\n",
      "Processing CHEMBL62664 in molecule.smi (71/4695). Average speed: 0.38 s/mol.\n",
      "Processing CHEMBL155111 in molecule.smi (72/4695). Average speed: 0.37 s/mol.\n",
      "Processing CHEMBL1203534 in molecule.smi (73/4695). Average speed: 0.37 s/mol.\n",
      "Processing CHEMBL541044 in molecule.smi (74/4695). Average speed: 0.37 s/mol.\n",
      "Processing CHEMBL543779 in molecule.smi (75/4695). Average speed: 0.37 s/mol.\n",
      "Processing CHEMBL155495 in molecule.smi (76/4695). Average speed: 0.36 s/mol.\n",
      "Processing CHEMBL64011 in molecule.smi (77/4695). Average speed: 0.36 s/mol.\n",
      "Processing CHEMBL65585 in molecule.smi (78/4695). Average speed: 0.36 s/mol.\n",
      "Processing CHEMBL347539 in molecule.smi (79/4695). Average speed: 0.35 s/mol.\n",
      "Processing CHEMBL154433 in molecule.smi (80/4695). Average speed: 0.36 s/mol.\n",
      "Processing CHEMBL157208 in molecule.smi (81/4695). Average speed: 0.35 s/mol.\n",
      "Processing CHEMBL1790041 in molecule.smi (82/4695). Average speed: 0.35 s/mol.\n",
      "Processing CHEMBL154366 in molecule.smi (84/4695). Average speed: 0.35 s/mol.\n",
      "Processing CHEMBL65356 in molecule.smi (83/4695). Average speed: 0.35 s/mol.\n",
      "Processing CHEMBL153821 in molecule.smi (85/4695). Average speed: 0.34 s/mol.\n",
      "Processing CHEMBL416644 in molecule.smi (86/4695). Average speed: 0.34 s/mol.\n",
      "Processing CHEMBL94 in molecule.smi (87/4695). Average speed: 0.34 s/mol.\n",
      "Processing CHEMBL303574 in molecule.smi (88/4695). Average speed: 0.33 s/mol.\n",
      "Processing CHEMBL296277 in molecule.smi (90/4695). Average speed: 0.33 s/mol.\n",
      "Processing CHEMBL65018 in molecule.smi (89/4695). Average speed: 0.33 s/mol.\n",
      "Processing CHEMBL66309 in molecule.smi (91/4695). Average speed: 0.33 s/mol.\n",
      "Processing CHEMBL1203535 in molecule.smi (92/4695). Average speed: 0.33 s/mol.\n",
      "Processing CHEMBL296560 in molecule.smi (93/4695). Average speed: 0.33 s/mol.\n",
      "Processing CHEMBL152260 in molecule.smi (94/4695). Average speed: 0.33 s/mol.\n",
      "Processing CHEMBL154950 in molecule.smi (95/4695). Average speed: 0.33 s/mol.\n",
      "Processing CHEMBL296669 in molecule.smi (96/4695). Average speed: 0.32 s/mol.\n",
      "Processing CHEMBL1203538 in molecule.smi (97/4695). Average speed: 0.32 s/mol.\n",
      "Processing CHEMBL19060 in molecule.smi (98/4695). Average speed: 0.32 s/mol.\n",
      "Processing CHEMBL422977 in molecule.smi (99/4695). Average speed: 0.32 s/mol.\n",
      "Processing CHEMBL11805 in molecule.smi (100/4695). Average speed: 0.32 s/mol.\n",
      "Processing CHEMBL302179 in molecule.smi (101/4695). Average speed: 0.31 s/mol.\n",
      "Processing CHEMBL27673 in molecule.smi (102/4695). Average speed: 0.32 s/mol.\n",
      "Processing CHEMBL132377 in molecule.smi (103/4695). Average speed: 0.33 s/mol.\n",
      "Processing CHEMBL132133 in molecule.smi (104/4695). Average speed: 0.32 s/mol.\n",
      "Processing CHEMBL95 in molecule.smi (105/4695). Average speed: 0.32 s/mol.\n",
      "Processing CHEMBL134488 in molecule.smi (106/4695). Average speed: 0.32 s/mol.\n",
      "Processing CHEMBL134382 in molecule.smi (107/4695). Average speed: 0.32 s/mol.\n",
      "Processing CHEMBL59109 in molecule.smi (108/4695). Average speed: 0.32 s/mol.\n",
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      "Processing CHEMBL194823 in molecule.smi (1028/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL196401 in molecule.smi (1042/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL196116 in molecule.smi (1043/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL196699 in molecule.smi (1046/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL371651 in molecule.smi (1047/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL1385 in molecule.smi (1049/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL194372 in molecule.smi (1050/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL199670 in molecule.smi (1052/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL370807 in molecule.smi (1053/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL372202 in molecule.smi (1054/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL382260 in molecule.smi (1055/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL199585 in molecule.smi (1056/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL202661 in molecule.smi (1057/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL204895 in molecule.smi (1059/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL381499 in molecule.smi (1058/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL382207 in molecule.smi (1060/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL205335 in molecule.smi (1061/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL381926 in molecule.smi (1063/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL205940 in molecule.smi (1064/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL205231 in molecule.smi (1065/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL382351 in molecule.smi (1068/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL205321 in molecule.smi (1069/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL212771 in molecule.smi (1110/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL387394 in molecule.smi (1190/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL557586 in molecule.smi (1254/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL230434 in molecule.smi (1276/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL243269 in molecule.smi (1278/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL332051 in molecule.smi (1284/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL392324 in molecule.smi (1285/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL115835 in molecule.smi (1286/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL325502 in molecule.smi (1287/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL397891 in molecule.smi (1288/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL415675 in molecule.smi (1289/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL241011 in molecule.smi (1290/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL240792 in molecule.smi (1292/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL398406 in molecule.smi (1293/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL235548 in molecule.smi (1294/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL237870 in molecule.smi (1297/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL396190 in molecule.smi (1298/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL393212 in molecule.smi (1299/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL241536 in molecule.smi (1300/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL391918 in molecule.smi (1301/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL393621 in molecule.smi (1302/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL238994 in molecule.smi (1303/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL238785 in molecule.smi (1304/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL238573 in molecule.smi (1305/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL238572 in molecule.smi (1306/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL238571 in molecule.smi (1307/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL241762 in molecule.smi (1308/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL241761 in molecule.smi (1309/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL392385 in molecule.smi (1310/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL241760 in molecule.smi (1311/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL241554 in molecule.smi (1312/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL241553 in molecule.smi (1313/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL241552 in molecule.smi (1314/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL393758 in molecule.smi (1315/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL239633 in molecule.smi (1316/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL241548 in molecule.smi (1317/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL397168 in molecule.smi (1318/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL237189 in molecule.smi (1319/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL392100 in molecule.smi (1320/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL392099 in molecule.smi (1321/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL238293 in molecule.smi (1322/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL393149 in molecule.smi (1323/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL235761 in molecule.smi (1324/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL438324 in molecule.smi (1325/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL235759 in molecule.smi (1326/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL238257 in molecule.smi (1327/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL235751 in molecule.smi (1330/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL238067 in molecule.smi (1331/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL391356 in molecule.smi (1332/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL238764 in molecule.smi (1333/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL236173 in molecule.smi (1334/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL397160 in molecule.smi (1336/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL239207 in molecule.smi (1337/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL241127 in molecule.smi (1338/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL1203985 in molecule.smi (1339/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL360055 in molecule.smi (1340/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL540132 in molecule.smi (1343/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL1203986 in molecule.smi (1344/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL235014 in molecule.smi (1346/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL440983 in molecule.smi (1347/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL238230 in molecule.smi (1348/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL251077 in molecule.smi (1349/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL402484 in molecule.smi (1350/4695). Average speed: 0.17 s/mol.\n",
      "Processing CHEMBL1524 in molecule.smi (1351/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL401114 in molecule.smi (1354/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL252723 in molecule.smi (1357/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL15056 in molecule.smi (1360/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL270248 in molecule.smi (1371/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL26125 in molecule.smi (1374/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL272700 in molecule.smi (1378/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL271385 in molecule.smi (1380/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL270349 in molecule.smi (1382/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL260964 in molecule.smi (1383/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL273051 in molecule.smi (1384/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL260308 in molecule.smi (1385/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL270491 in molecule.smi (1389/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL272229 in molecule.smi (1390/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL269863 in molecule.smi (1393/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL1190 in molecule.smi (1395/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL406645 in molecule.smi (1400/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL416 in molecule.smi (1404/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL461949 in molecule.smi (1411/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL496259 in molecule.smi (1416/4695). Average speed: 0.17 s/mol.\n",
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      "Processing CHEMBL3215574 in molecule.smi (1505/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL3215770 in molecule.smi (1510/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL555300 in molecule.smi (1515/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL556581 in molecule.smi (1516/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL574267 in molecule.smi (1518/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL584003 in molecule.smi (1525/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL576384 in molecule.smi (1528/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL576385 in molecule.smi (1537/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL340621 in molecule.smi (1742/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL141853 in molecule.smi (1745/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL127527 in molecule.smi (1746/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL106891 in molecule.smi (1754/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL105874 in molecule.smi (1757/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL139353 in molecule.smi (1761/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL140999 in molecule.smi (1766/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL142014 in molecule.smi (1772/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL140990 in molecule.smi (1773/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL142013 in molecule.smi (1774/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL141042 in molecule.smi (1775/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL342413 in molecule.smi (1778/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL141276 in molecule.smi (1779/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL138552 in molecule.smi (1780/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL141515 in molecule.smi (1781/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1083069 in molecule.smi (1782/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL129753 in molecule.smi (1783/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1083070 in molecule.smi (1784/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL337999 in molecule.smi (1785/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL128863 in molecule.smi (1787/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL336297 in molecule.smi (1788/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL130847 in molecule.smi (1789/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL128260 in molecule.smi (1790/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL131827 in molecule.smi (1791/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL130918 in molecule.smi (1792/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1084090 in molecule.smi (1793/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL340625 in molecule.smi (1794/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL128551 in molecule.smi (1795/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1084883 in molecule.smi (1796/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL1085129 in molecule.smi (1799/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL128471 in molecule.smi (1800/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL128043 in molecule.smi (1801/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1084366 in molecule.smi (1802/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL128202 in molecule.smi (1803/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL339039 in molecule.smi (1804/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1082419 in molecule.smi (1805/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL131219 in molecule.smi (1806/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL128452 in molecule.smi (1807/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1083976 in molecule.smi (1808/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL131579 in molecule.smi (1809/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1083977 in molecule.smi (1811/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL131411 in molecule.smi (1810/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL151417 in molecule.smi (1812/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL281588 in molecule.smi (1813/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL278819 in molecule.smi (1814/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1085019 in molecule.smi (1815/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL150985 in molecule.smi (1816/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1085020 in molecule.smi (1817/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1085021 in molecule.smi (1818/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1083676 in molecule.smi (1819/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL150365 in molecule.smi (1820/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1082740 in molecule.smi (1821/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1082741 in molecule.smi (1822/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL356224 in molecule.smi (1823/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1085937 in molecule.smi (1824/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL1084255 in molecule.smi (1827/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL25264 in molecule.smi (1828/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL1086185 in molecule.smi (1830/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL1083057 in molecule.smi (1833/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL1083367 in molecule.smi (1835/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL25412 in molecule.smi (1836/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL1084789 in molecule.smi (1842/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1082434 in molecule.smi (1844/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1082433 in molecule.smi (1843/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1082435 in molecule.smi (1845/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL1082436 in molecule.smi (1848/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL100334 in molecule.smi (1849/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL102142 in molecule.smi (1850/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL101518 in molecule.smi (1852/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL430679 in molecule.smi (1853/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL101940 in molecule.smi (1854/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL100510 in molecule.smi (1856/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL101155 in molecule.smi (1859/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL317541 in molecule.smi (1860/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL101988 in molecule.smi (1861/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL1084368 in molecule.smi (1878/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL1084096 in molecule.smi (1880/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL1084775 in molecule.smi (1884/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1082738 in molecule.smi (1885/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL118752 in molecule.smi (1887/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL330883 in molecule.smi (1888/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL118968 in molecule.smi (1889/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL331637 in molecule.smi (1890/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL1084952 in molecule.smi (1892/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL332454 in molecule.smi (1893/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL119634 in molecule.smi (1894/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL115697 in molecule.smi (1897/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL119528 in molecule.smi (1900/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL119390 in molecule.smi (1901/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL1085276 in molecule.smi (1903/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1083677 in molecule.smi (1904/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL1085526 in molecule.smi (1910/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1085527 in molecule.smi (1911/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL1086247 in molecule.smi (1914/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL94054 in molecule.smi (1917/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL91774 in molecule.smi (1922/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL421501 in molecule.smi (1923/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL76014 in molecule.smi (1924/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL74827 in molecule.smi (1925/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL73800 in molecule.smi (1926/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL312761 in molecule.smi (1930/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL73160 in molecule.smi (1931/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL307004 in molecule.smi (1932/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL1084776 in molecule.smi (1941/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL1085017 in molecule.smi (1943/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL1085933 in molecule.smi (1947/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL224158 in molecule.smi (1951/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL224335 in molecule.smi (1952/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL389192 in molecule.smi (1955/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL224336 in molecule.smi (1958/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL223170 in molecule.smi (1960/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL224998 in molecule.smi (1963/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL223714 in molecule.smi (1965/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL427082 in molecule.smi (1966/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL1084544 in molecule.smi (1970/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1086007 in molecule.smi (1969/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL185896 in molecule.smi (1973/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL427342 in molecule.smi (1972/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL325109 in molecule.smi (1974/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL362579 in molecule.smi (1975/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL189870 in molecule.smi (1976/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL360186 in molecule.smi (1977/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL187030 in molecule.smi (1978/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL188019 in molecule.smi (1979/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1086358 in molecule.smi (1980/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL186896 in molecule.smi (1981/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL189764 in molecule.smi (1982/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1085465 in molecule.smi (1983/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL187017 in molecule.smi (1985/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL189875 in molecule.smi (1984/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL186349 in molecule.smi (1986/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL187370 in molecule.smi (1987/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL186400 in molecule.smi (1988/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL328085 in molecule.smi (1989/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1085702 in molecule.smi (1990/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1085703 in molecule.smi (1991/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL3215602 in molecule.smi (1992/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL3215816 in molecule.smi (1993/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL3216469 in molecule.smi (1994/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL310555 in molecule.smi (1995/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1171854 in molecule.smi (1996/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1172830 in molecule.smi (1997/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1173543 in molecule.smi (1998/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1173603 in molecule.smi (1999/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1173604 in molecule.smi (2000/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1173605 in molecule.smi (2001/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1172913 in molecule.smi (2002/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1173624 in molecule.smi (2003/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1173090 in molecule.smi (2004/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1213295 in molecule.smi (2005/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1243360 in molecule.smi (2006/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1243329 in molecule.smi (2007/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1243359 in molecule.smi (2008/4695). Average speed: 0.18 s/mol.\n",
      "Processing CHEMBL1240668 in molecule.smi (2009/4695). Average speed: 0.18 s/mol.\n",
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      "Processing CHEMBL188821 in molecule.smi (2212/4695). Average speed: 0.19 s/mol.\n",
      "Processing CHEMBL187404 in molecule.smi (2213/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL1773487 in molecule.smi (2225/4695). Average speed: 0.19 s/mol.\n",
      "Processing CHEMBL1773488 in molecule.smi (2226/4695). Average speed: 0.19 s/mol.\n",
      "Processing CHEMBL1773489 in molecule.smi (2227/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL1773491 in molecule.smi (2229/4695). Average speed: 0.19 s/mol.\n",
      "Processing CHEMBL1773492 in molecule.smi (2230/4695). Average speed: 0.19 s/mol.\n",
      "Processing CHEMBL1080386 in molecule.smi (2231/4695). Average speed: 0.19 s/mol.\n",
      "Processing CHEMBL1782707 in molecule.smi (2232/4695). Average speed: 0.19 s/mol.\n",
      "Processing CHEMBL1206 in molecule.smi (2233/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL1784957 in molecule.smi (2235/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL1784958 in molecule.smi (2238/4695). Average speed: 0.19 s/mol.\n",
      "Processing CHEMBL1783529 in molecule.smi (2239/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL1783531 in molecule.smi (2241/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL589390 in molecule.smi (2263/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL253152 in molecule.smi (2407/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL374130 in molecule.smi (2409/4695). Average speed: 0.19 s/mol.\n",
      "Processing CHEMBL223256 in molecule.smi (2410/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL399121 in molecule.smi (2412/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL1994202 in molecule.smi (2431/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL2018160 in molecule.smi (2434/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL2018162 in molecule.smi (2437/4695). Average speed: 0.19 s/mol.\n",
      "Processing CHEMBL2019053 in molecule.smi (2438/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL2064465 in molecule.smi (2474/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL2064404 in molecule.smi (2476/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL463686 in molecule.smi (2481/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL1952289 in molecule.smi (2483/4695). Average speed: 0.19 s/mol.\n",
      "Processing CHEMBL2088687 in molecule.smi (2484/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL2088781 in molecule.smi (2486/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL2147460 in molecule.smi (2492/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL2160227 in molecule.smi (2495/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL2160225 in molecule.smi (2498/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL2160220 in molecule.smi (2500/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL2160217 in molecule.smi (2503/4695). Average speed: 0.19 s/mol.\n",
      "Processing CHEMBL2160228 in molecule.smi (2504/4695). Average speed: 0.19 s/mol.\n",
      "Processing CHEMBL2160213 in molecule.smi (2505/4695). Average speed: 0.19 s/mol.\n",
      "Processing CHEMBL258893 in molecule.smi (2506/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL2206900 in molecule.smi (2516/4695). Average speed: 0.19 s/mol.\n",
      "Processing CHEMBL2206898 in molecule.smi (2518/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL2238007 in molecule.smi (2526/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL2238001 in molecule.smi (2532/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2238000 in molecule.smi (2533/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2237999 in molecule.smi (2534/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL400257 in molecule.smi (2543/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL128392 in molecule.smi (2547/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL2234845 in molecule.smi (2580/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL2234842 in molecule.smi (2583/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL253603 in molecule.smi (2602/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL252378 in molecule.smi (2601/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL398250 in molecule.smi (2603/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL253602 in molecule.smi (2604/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL398249 in molecule.smi (2605/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL252781 in molecule.smi (2606/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2234543 in molecule.smi (2607/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2234542 in molecule.smi (2608/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2234541 in molecule.smi (2609/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2234540 in molecule.smi (2610/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL252578 in molecule.smi (2611/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL252580 in molecule.smi (2612/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2234539 in molecule.smi (2613/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL400675 in molecule.smi (2615/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL252579 in molecule.smi (2616/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL252380 in molecule.smi (2617/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL399040 in molecule.smi (2619/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL404407 in molecule.smi (2620/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL253386 in molecule.smi (2623/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2297277 in molecule.smi (2624/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL28 in molecule.smi (2626/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL31574 in molecule.smi (2627/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL309490 in molecule.smi (2629/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL2323356 in molecule.smi (2636/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2323355 in molecule.smi (2637/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL2332981 in molecule.smi (2642/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2332540 in molecule.smi (2643/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL2332533 in molecule.smi (2648/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL2332980 in molecule.smi (2654/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2332979 in molecule.smi (2655/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2332978 in molecule.smi (2656/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2332977 in molecule.smi (2657/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2332976 in molecule.smi (2658/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2332974 in molecule.smi (2660/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2332975 in molecule.smi (2659/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2332550 in molecule.smi (2661/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2332549 in molecule.smi (2662/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2332548 in molecule.smi (2663/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2332547 in molecule.smi (2664/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL350032 in molecule.smi (2665/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL152675 in molecule.smi (2666/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL454594 in molecule.smi (2667/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2332546 in molecule.smi (2668/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL2332536 in molecule.smi (2670/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL2332538 in molecule.smi (2673/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL156016 in molecule.smi (2674/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2377874 in molecule.smi (2675/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2377878 in molecule.smi (2676/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2377877 in molecule.smi (2677/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2377876 in molecule.smi (2678/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2377875 in molecule.smi (2679/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2375480 in molecule.smi (2680/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2377873 in molecule.smi (2681/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2375483 in molecule.smi (2682/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2375482 in molecule.smi (2683/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2375481 in molecule.smi (2684/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2380667 in molecule.smi (2685/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2380677 in molecule.smi (2686/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2380676 in molecule.smi (2687/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2380675 in molecule.smi (2688/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2380674 in molecule.smi (2689/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2380673 in molecule.smi (2690/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2380672 in molecule.smi (2691/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2380671 in molecule.smi (2692/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2380670 in molecule.smi (2693/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2380669 in molecule.smi (2694/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2380668 in molecule.smi (2695/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2381401 in molecule.smi (2696/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2386558 in molecule.smi (2697/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2396914 in molecule.smi (2698/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2396913 in molecule.smi (2699/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2396912 in molecule.smi (2700/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL1429841 in molecule.smi (2701/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2396911 in molecule.smi (2702/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2396910 in molecule.smi (2703/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2396909 in molecule.smi (2704/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2396908 in molecule.smi (2705/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL1572608 in molecule.smi (2706/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2396907 in molecule.smi (2707/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL2396905 in molecule.smi (2709/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL2396903 in molecule.smi (2711/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL1376358 in molecule.smi (2712/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL145 in molecule.smi (2713/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL1443379 in molecule.smi (2714/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2402007 in molecule.smi (2715/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL164660 in molecule.smi (2716/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL1079905 in molecule.smi (2717/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL628 in molecule.smi (2718/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL113 in molecule.smi (2719/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL1424 in molecule.smi (2720/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL448799 in molecule.smi (2722/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2409141 in molecule.smi (2723/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL2413744 in molecule.smi (2725/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL2413742 in molecule.smi (2727/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2413741 in molecule.smi (2728/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL2413739 in molecule.smi (2730/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL2413737 in molecule.smi (2732/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2413736 in molecule.smi (2733/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2413735 in molecule.smi (2734/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL2413561 in molecule.smi (2738/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2413732 in molecule.smi (2737/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2413559 in molecule.smi (2740/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2413560 in molecule.smi (2739/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL377740 in molecule.smi (2744/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2419689 in molecule.smi (2746/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2419690 in molecule.smi (2745/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2419688 in molecule.smi (2747/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2419687 in molecule.smi (2748/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL2419685 in molecule.smi (2750/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2419684 in molecule.smi (2751/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL2419681 in molecule.smi (2754/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2425415 in molecule.smi (2755/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2425414 in molecule.smi (2756/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL2425412 in molecule.smi (2758/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL2425409 in molecule.smi (2760/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL2441695 in molecule.smi (2765/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3087683 in molecule.smi (2797/4695). Average speed: 0.19 s/mol.\n",
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      "Processing CHEMBL3087677 in molecule.smi (2802/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3087675 in molecule.smi (2804/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL430403 in molecule.smi (2807/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL398628 in molecule.smi (2808/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3086278 in molecule.smi (2810/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3086276 in molecule.smi (2812/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3093180 in molecule.smi (2813/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3093173 in molecule.smi (2816/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3093791 in molecule.smi (2817/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3093801 in molecule.smi (2822/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3093799 in molecule.smi (2824/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3093798 in molecule.smi (2825/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3093796 in molecule.smi (2827/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3093795 in molecule.smi (2828/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL187266 in molecule.smi (2830/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL363535 in molecule.smi (2831/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL227075 in molecule.smi (2832/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL51085 in molecule.smi (2834/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3115025 in molecule.smi (2837/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3115048 in molecule.smi (2858/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3116301 in molecule.smi (2868/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL1973869 in molecule.smi (2881/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3116280 in molecule.smi (2890/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3116281 in molecule.smi (2889/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3122169 in molecule.smi (2893/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3122168 in molecule.smi (2894/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3122167 in molecule.smi (2895/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3122147 in molecule.smi (2900/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3122172 in molecule.smi (2903/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3120185 in molecule.smi (2904/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3122171 in molecule.smi (2905/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3122170 in molecule.smi (2906/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3127003 in molecule.smi (2907/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3126996 in molecule.smi (2908/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3127006 in molecule.smi (2909/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3133436 in molecule.smi (2910/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3133434 in molecule.smi (2911/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3133433 in molecule.smi (2912/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3133427 in molecule.smi (2915/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3133430 in molecule.smi (2914/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3133432 in molecule.smi (2913/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3133443 in molecule.smi (2917/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3133444 in molecule.smi (2916/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3133442 in molecule.smi (2918/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3133440 in molecule.smi (2919/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3133439 in molecule.smi (2920/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3220507 in molecule.smi (2921/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL1325943 in molecule.smi (2922/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3220508 in molecule.smi (2923/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3220509 in molecule.smi (2924/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3220510 in molecule.smi (2925/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3220801 in molecule.smi (2927/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3220513 in molecule.smi (2926/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3220802 in molecule.smi (2928/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3220803 in molecule.smi (2929/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3220804 in molecule.smi (2930/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3220805 in molecule.smi (2931/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3220806 in molecule.smi (2932/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3220807 in molecule.smi (2933/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3220808 in molecule.smi (2934/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3237628 in molecule.smi (2935/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3237629 in molecule.smi (2936/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3237630 in molecule.smi (2937/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3237631 in molecule.smi (2938/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3237632 in molecule.smi (2939/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL1377579 in molecule.smi (2944/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL1344483 in molecule.smi (2945/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3233990 in molecule.smi (2946/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3233991 in molecule.smi (2947/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3233022 in molecule.smi (2948/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3233992 in molecule.smi (2949/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3233993 in molecule.smi (2950/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL1191355 in molecule.smi (2951/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL1194868 in molecule.smi (2952/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3233994 in molecule.smi (2953/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3233995 in molecule.smi (2954/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL1192998 in molecule.smi (2955/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL1190535 in molecule.smi (2956/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3233996 in molecule.smi (2957/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3233997 in molecule.smi (2958/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3233998 in molecule.smi (2959/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3233999 in molecule.smi (2960/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL1556015 in molecule.smi (2961/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3234000 in molecule.smi (2962/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL1611608 in molecule.smi (2963/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3234001 in molecule.smi (2964/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL388560 in molecule.smi (2965/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3235502 in molecule.smi (2966/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL2171309 in molecule.smi (2968/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3234591 in molecule.smi (2969/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3234587 in molecule.smi (2971/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3234593 in molecule.smi (2975/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3233826 in molecule.smi (2977/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3234594 in molecule.smi (2976/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3233828 in molecule.smi (2979/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3233829 in molecule.smi (2980/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3234038 in molecule.smi (2984/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3234039 in molecule.smi (2985/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL418068 in molecule.smi (2987/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2007996 in molecule.smi (2988/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3233935 in molecule.smi (2990/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3261984 in molecule.smi (2991/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3261985 in molecule.smi (2992/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3261990 in molecule.smi (2997/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3261992 in molecule.smi (2999/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3262658 in molecule.smi (3000/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3262669 in molecule.smi (3009/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3262670 in molecule.smi (3010/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3262671 in molecule.smi (3011/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3262672 in molecule.smi (3012/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL510363 in molecule.smi (3014/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3263725 in molecule.smi (3015/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3263726 in molecule.smi (3017/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3263736 in molecule.smi (3027/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3263737 in molecule.smi (3028/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3289924 in molecule.smi (3029/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3289941 in molecule.smi (3046/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3289943 in molecule.smi (3048/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3290187 in molecule.smi (3049/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3290191 in molecule.smi (3053/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3290192 in molecule.smi (3054/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3290193 in molecule.smi (3055/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3290194 in molecule.smi (3056/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL40275 in molecule.smi (3059/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL385181 in molecule.smi (3060/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL32778 in molecule.smi (3061/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3360486 in molecule.smi (3062/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3353039 in molecule.smi (3064/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3322157 in molecule.smi (3086/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3322161 in molecule.smi (3093/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL1134 in molecule.smi (3098/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL278020 in molecule.smi (3104/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3310703 in molecule.smi (3105/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3360758 in molecule.smi (3106/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3310705 in molecule.smi (3107/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3310704 in molecule.smi (3108/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3360757 in molecule.smi (3109/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3310706 in molecule.smi (3110/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3310697 in molecule.smi (3111/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3310699 in molecule.smi (3112/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3318018 in molecule.smi (3113/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL2391486 in molecule.smi (3115/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL276473 in molecule.smi (3116/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL2158994 in molecule.smi (3117/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3337471 in molecule.smi (3122/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3338998 in molecule.smi (3126/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3338999 in molecule.smi (3127/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3339000 in molecule.smi (3128/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3339001 in molecule.smi (3129/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3339004 in molecule.smi (3132/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3339006 in molecule.smi (3134/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3339007 in molecule.smi (3135/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3339008 in molecule.smi (3136/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3355581 in molecule.smi (3137/4695). Average speed: 0.20 s/mol.\n",
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      "Processing CHEMBL3355579 in molecule.smi (3139/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL151763 in molecule.smi (3140/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335072 in molecule.smi (3141/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335071 in molecule.smi (3142/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3334506 in molecule.smi (3144/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335070 in molecule.smi (3143/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335069 in molecule.smi (3145/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335068 in molecule.smi (3146/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335067 in molecule.smi (3147/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335066 in molecule.smi (3148/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335065 in molecule.smi (3149/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335064 in molecule.smi (3150/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335063 in molecule.smi (3151/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335062 in molecule.smi (3152/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335061 in molecule.smi (3153/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335060 in molecule.smi (3154/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335059 in molecule.smi (3155/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335058 in molecule.smi (3156/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335057 in molecule.smi (3157/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335056 in molecule.smi (3158/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335055 in molecule.smi (3159/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335054 in molecule.smi (3160/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335053 in molecule.smi (3161/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335052 in molecule.smi (3162/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335050 in molecule.smi (3164/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335051 in molecule.smi (3163/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335049 in molecule.smi (3165/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335048 in molecule.smi (3166/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335047 in molecule.smi (3167/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335032 in molecule.smi (3169/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335046 in molecule.smi (3168/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335031 in molecule.smi (3170/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335030 in molecule.smi (3171/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335029 in molecule.smi (3172/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335028 in molecule.smi (3173/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335027 in molecule.smi (3174/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335026 in molecule.smi (3175/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335025 in molecule.smi (3176/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335024 in molecule.smi (3177/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335023 in molecule.smi (3178/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335022 in molecule.smi (3179/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335021 in molecule.smi (3180/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335020 in molecule.smi (3181/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335019 in molecule.smi (3182/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335018 in molecule.smi (3183/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3335017 in molecule.smi (3184/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3343705 in molecule.smi (3185/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3343708 in molecule.smi (3186/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3343711 in molecule.smi (3187/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3343712 in molecule.smi (3188/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3343713 in molecule.smi (3189/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3343714 in molecule.smi (3190/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3355594 in molecule.smi (3191/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3338389 in molecule.smi (3192/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3338388 in molecule.smi (3193/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3338387 in molecule.smi (3194/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3338386 in molecule.smi (3195/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3343884 in molecule.smi (3196/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3343885 in molecule.smi (3197/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3343920 in molecule.smi (3198/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3343922 in molecule.smi (3199/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3343882 in molecule.smi (3200/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3343924 in molecule.smi (3202/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3343923 in molecule.smi (3201/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3343925 in molecule.smi (3203/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3343926 in molecule.smi (3204/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3343927 in molecule.smi (3205/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3343928 in molecule.smi (3206/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3343929 in molecule.smi (3207/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3343930 in molecule.smi (3208/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3343931 in molecule.smi (3209/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3343932 in molecule.smi (3210/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3356528 in molecule.smi (3211/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3356529 in molecule.smi (3212/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3356530 in molecule.smi (3213/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3356531 in molecule.smi (3214/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3356532 in molecule.smi (3215/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3356533 in molecule.smi (3216/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3356534 in molecule.smi (3217/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3356535 in molecule.smi (3218/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3356536 in molecule.smi (3219/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3356537 in molecule.smi (3220/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3356538 in molecule.smi (3221/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3356539 in molecule.smi (3222/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3356540 in molecule.smi (3223/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3356950 in molecule.smi (3224/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3356951 in molecule.smi (3225/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3356952 in molecule.smi (3226/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3356954 in molecule.smi (3228/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3356953 in molecule.smi (3227/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3393675 in molecule.smi (3229/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3393674 in molecule.smi (3230/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3393673 in molecule.smi (3231/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3403878 in molecule.smi (3232/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3403877 in molecule.smi (3233/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3400187 in molecule.smi (3234/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3403874 in molecule.smi (3235/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3402707 in molecule.smi (3236/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3402708 in molecule.smi (3237/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3402709 in molecule.smi (3238/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3402710 in molecule.smi (3239/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3402713 in molecule.smi (3241/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3402712 in molecule.smi (3240/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3402714 in molecule.smi (3242/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3402715 in molecule.smi (3243/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3402717 in molecule.smi (3244/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3402718 in molecule.smi (3245/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3402719 in molecule.smi (3246/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3402720 in molecule.smi (3247/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3403305 in molecule.smi (3248/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3403306 in molecule.smi (3249/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3403307 in molecule.smi (3250/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3403308 in molecule.smi (3251/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3403309 in molecule.smi (3252/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3403310 in molecule.smi (3253/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3403311 in molecule.smi (3254/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3403312 in molecule.smi (3255/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3403313 in molecule.smi (3256/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3403314 in molecule.smi (3257/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3403315 in molecule.smi (3258/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3403316 in molecule.smi (3259/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3407587 in molecule.smi (3260/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3407585 in molecule.smi (3262/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3407586 in molecule.smi (3261/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3407584 in molecule.smi (3263/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3407583 in molecule.smi (3264/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3407582 in molecule.smi (3265/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3407581 in molecule.smi (3266/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3407591 in molecule.smi (3267/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3410957 in molecule.smi (3268/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3410956 in molecule.smi (3269/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3410955 in molecule.smi (3270/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3410954 in molecule.smi (3271/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3410953 in molecule.smi (3272/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3410952 in molecule.smi (3273/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3410951 in molecule.smi (3274/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3417009 in molecule.smi (3275/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL85251 in molecule.smi (3276/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3414597 in molecule.smi (3277/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3416995 in molecule.smi (3278/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3416996 in molecule.smi (3279/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3416997 in molecule.smi (3280/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3416998 in molecule.smi (3281/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3416999 in molecule.smi (3282/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3417000 in molecule.smi (3283/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3417001 in molecule.smi (3284/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3417002 in molecule.smi (3285/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3417004 in molecule.smi (3287/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3417003 in molecule.smi (3286/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3417006 in molecule.smi (3288/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3417008 in molecule.smi (3289/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3415643 in molecule.smi (3290/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3415558 in molecule.smi (3291/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3415559 in molecule.smi (3292/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3415560 in molecule.smi (3293/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3415561 in molecule.smi (3294/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3415563 in molecule.smi (3295/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3415564 in molecule.smi (3296/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3415565 in molecule.smi (3297/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3415566 in molecule.smi (3298/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3415568 in molecule.smi (3299/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3415569 in molecule.smi (3300/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3415570 in molecule.smi (3301/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3415573 in molecule.smi (3302/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3415574 in molecule.smi (3303/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3415575 in molecule.smi (3304/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3415576 in molecule.smi (3305/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3415578 in molecule.smi (3306/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3415579 in molecule.smi (3307/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3415580 in molecule.smi (3308/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3415581 in molecule.smi (3309/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3417300 in molecule.smi (3310/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3417299 in molecule.smi (3311/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3577505 in molecule.smi (3312/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3577508 in molecule.smi (3313/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3577509 in molecule.smi (3314/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3577510 in molecule.smi (3315/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3577511 in molecule.smi (3316/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3577517 in molecule.smi (3317/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3577520 in molecule.smi (3318/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3577522 in molecule.smi (3319/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3577524 in molecule.smi (3320/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3359895 in molecule.smi (3321/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582200 in molecule.smi (3322/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582201 in molecule.smi (3323/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582202 in molecule.smi (3324/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582203 in molecule.smi (3325/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582204 in molecule.smi (3326/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582206 in molecule.smi (3328/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582205 in molecule.smi (3327/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582207 in molecule.smi (3329/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582208 in molecule.smi (3330/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582209 in molecule.smi (3331/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582210 in molecule.smi (3332/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582211 in molecule.smi (3333/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582212 in molecule.smi (3334/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582213 in molecule.smi (3335/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582214 in molecule.smi (3336/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582215 in molecule.smi (3337/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582216 in molecule.smi (3338/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582218 in molecule.smi (3339/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582223 in molecule.smi (3340/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582224 in molecule.smi (3341/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582225 in molecule.smi (3342/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582226 in molecule.smi (3343/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582227 in molecule.smi (3344/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582228 in molecule.smi (3345/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582229 in molecule.smi (3346/4695). Average speed: 0.20 s/mol.\n",
      "Processing CHEMBL3582230 in molecule.smi (3347/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3582231 in molecule.smi (3348/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3582232 in molecule.smi (3349/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3581580 in molecule.smi (3350/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3581576 in molecule.smi (3351/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3581573 in molecule.smi (3352/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3581572 in molecule.smi (3353/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3585374 in molecule.smi (3354/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3585375 in molecule.smi (3355/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586574 in molecule.smi (3356/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586576 in molecule.smi (3357/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586577 in molecule.smi (3358/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586582 in molecule.smi (3359/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586583 in molecule.smi (3360/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586592 in molecule.smi (3361/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586593 in molecule.smi (3362/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586594 in molecule.smi (3363/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586595 in molecule.smi (3364/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586600 in molecule.smi (3365/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586604 in molecule.smi (3367/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586602 in molecule.smi (3366/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586605 in molecule.smi (3368/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586610 in molecule.smi (3370/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586608 in molecule.smi (3369/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586614 in molecule.smi (3371/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586196 in molecule.smi (3372/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586197 in molecule.smi (3373/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586198 in molecule.smi (3374/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586199 in molecule.smi (3375/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586200 in molecule.smi (3376/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586201 in molecule.smi (3377/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586202 in molecule.smi (3378/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586203 in molecule.smi (3379/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586204 in molecule.smi (3381/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL506258 in molecule.smi (3380/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586205 in molecule.smi (3382/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586206 in molecule.smi (3383/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3586207 in molecule.smi (3384/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL295124 in molecule.smi (3385/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3585777 in molecule.smi (3386/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3585776 in molecule.smi (3387/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3585775 in molecule.smi (3388/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3585778 in molecule.smi (3389/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3585779 in molecule.smi (3390/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3585780 in molecule.smi (3391/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3585781 in molecule.smi (3392/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3585782 in molecule.smi (3393/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3585783 in molecule.smi (3394/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3585784 in molecule.smi (3395/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3597939 in molecule.smi (3396/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3597941 in molecule.smi (3397/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3597942 in molecule.smi (3398/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3597944 in molecule.smi (3399/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3597946 in molecule.smi (3400/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3597948 in molecule.smi (3401/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3597556 in molecule.smi (3402/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3597068 in molecule.smi (3404/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3597060 in molecule.smi (3411/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3597059 in molecule.smi (3412/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3597058 in molecule.smi (3413/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3597057 in molecule.smi (3414/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3597010 in molecule.smi (3418/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3597009 in molecule.smi (3419/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3597008 in molecule.smi (3420/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3597006 in molecule.smi (3422/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3597004 in molecule.smi (3424/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3597003 in molecule.smi (3425/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3597002 in molecule.smi (3426/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3597001 in molecule.smi (3427/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3597000 in molecule.smi (3428/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3600551 in molecule.smi (3429/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3600552 in molecule.smi (3430/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3600553 in molecule.smi (3431/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3605437 in molecule.smi (3435/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3605436 in molecule.smi (3436/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3605434 in molecule.smi (3437/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3605430 in molecule.smi (3441/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3605426 in molecule.smi (3443/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3605425 in molecule.smi (3444/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3605316 in molecule.smi (3450/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3605313 in molecule.smi (3452/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3605309 in molecule.smi (3454/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3605308 in molecule.smi (3455/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3604192 in molecule.smi (3456/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3604193 in molecule.smi (3457/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3604194 in molecule.smi (3458/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3604195 in molecule.smi (3459/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3604196 in molecule.smi (3460/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3621335 in molecule.smi (3464/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3623558 in molecule.smi (3469/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3623552 in molecule.smi (3475/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3623550 in molecule.smi (3477/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL89354 in molecule.smi (3480/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3137700 in molecule.smi (3481/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL167911 in molecule.smi (3482/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL446060 in molecule.smi (3483/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3623563 in molecule.smi (3484/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3623562 in molecule.smi (3485/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3623561 in molecule.smi (3486/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3623560 in molecule.smi (3487/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3623559 in molecule.smi (3488/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3623567 in molecule.smi (3489/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3628053 in molecule.smi (3493/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3628063 in molecule.smi (3503/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3628067 in molecule.smi (3507/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3628183 in molecule.smi (3508/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3628184 in molecule.smi (3509/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3628186 in molecule.smi (3511/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3632858 in molecule.smi (3512/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3632854 in molecule.smi (3516/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3632853 in molecule.smi (3517/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3632852 in molecule.smi (3518/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3632846 in molecule.smi (3519/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3632987 in molecule.smi (3526/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3632989 in molecule.smi (3528/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3632990 in molecule.smi (3529/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3632991 in molecule.smi (3530/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3632994 in molecule.smi (3533/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL153 in molecule.smi (3534/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3642057 in molecule.smi (3535/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3642042 in molecule.smi (3536/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3642043 in molecule.smi (3538/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3642045 in molecule.smi (3539/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3642041 in molecule.smi (3543/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3642052 in molecule.smi (3546/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3642044 in molecule.smi (3548/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3642051 in molecule.smi (3549/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3642040 in molecule.smi (3550/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3736339 in molecule.smi (3553/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3735606 in molecule.smi (3554/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3734787 in molecule.smi (3555/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL2179375 in molecule.smi (3557/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3401159 in molecule.smi (3558/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3752974 in molecule.smi (3559/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3752232 in molecule.smi (3560/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3754631 in molecule.smi (3561/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3754448 in molecule.smi (3562/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3752908 in molecule.smi (3563/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3754585 in molecule.smi (3564/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3754622 in molecule.smi (3565/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3752710 in molecule.smi (3566/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL189886 in molecule.smi (3567/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL3754739 in molecule.smi (3569/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3752926 in molecule.smi (3570/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3754146 in molecule.smi (3571/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3751941 in molecule.smi (3572/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3752356 in molecule.smi (3573/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3752969 in molecule.smi (3574/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3752543 in molecule.smi (3575/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3752467 in molecule.smi (3576/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3753405 in molecule.smi (3577/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3754341 in molecule.smi (3578/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3754694 in molecule.smi (3579/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3753957 in molecule.smi (3580/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3754778 in molecule.smi (3581/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3752384 in molecule.smi (3582/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3753360 in molecule.smi (3583/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3754672 in molecule.smi (3584/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3754005 in molecule.smi (3585/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3752685 in molecule.smi (3586/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3751866 in molecule.smi (3587/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3754291 in molecule.smi (3588/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3752119 in molecule.smi (3589/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3753850 in molecule.smi (3590/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3753508 in molecule.smi (3591/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3753706 in molecule.smi (3592/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3752451 in molecule.smi (3593/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3752227 in molecule.smi (3595/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3752555 in molecule.smi (3594/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3759090 in molecule.smi (3596/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3758282 in molecule.smi (3597/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3759013 in molecule.smi (3598/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL395280 in molecule.smi (3599/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3764433 in molecule.smi (3600/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3764714 in molecule.smi (3602/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3764900 in molecule.smi (3601/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3763417 in molecule.smi (3603/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3764065 in molecule.smi (3604/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3764488 in molecule.smi (3605/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3763832 in molecule.smi (3606/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3765098 in molecule.smi (3607/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3763973 in molecule.smi (3608/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3763232 in molecule.smi (3609/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3764376 in molecule.smi (3610/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3763609 in molecule.smi (3611/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3765476 in molecule.smi (3612/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3763820 in molecule.smi (3613/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3765697 in molecule.smi (3614/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3765569 in molecule.smi (3615/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3763482 in molecule.smi (3616/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3765093 in molecule.smi (3617/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3764100 in molecule.smi (3618/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3764679 in molecule.smi (3619/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3765496 in molecule.smi (3620/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3763778 in molecule.smi (3621/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3763203 in molecule.smi (3622/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3765162 in molecule.smi (3623/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3764305 in molecule.smi (3624/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3765293 in molecule.smi (3625/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3764609 in molecule.smi (3626/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3764762 in molecule.smi (3627/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3763535 in molecule.smi (3628/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3764211 in molecule.smi (3629/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3769555 in molecule.smi (3630/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3769537 in molecule.smi (3631/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3770203 in molecule.smi (3632/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3770577 in molecule.smi (3633/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3770803 in molecule.smi (3634/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL3769862 in molecule.smi (3636/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL1340607 in molecule.smi (4094/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL4071394 in molecule.smi (4098/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL453019 in molecule.smi (4317/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL4167398 in molecule.smi (4330/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL4159243 in molecule.smi (4346/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL4213591 in molecule.smi (4498/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL4217660 in molecule.smi (4500/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL4215217 in molecule.smi (4503/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4204901 in molecule.smi (4504/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL4206484 in molecule.smi (4506/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4202784 in molecule.smi (4507/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4209755 in molecule.smi (4508/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4214668 in molecule.smi (4509/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4205374 in molecule.smi (4510/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL4205910 in molecule.smi (4513/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4204913 in molecule.smi (4514/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4216601 in molecule.smi (4515/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4217126 in molecule.smi (4516/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4212151 in molecule.smi (4517/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL608112 in molecule.smi (4518/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL77510 in molecule.smi (4520/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL709 in molecule.smi (4523/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL1201217 in molecule.smi (4524/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL623 in molecule.smi (4525/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4241840 in molecule.smi (4526/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4243474 in molecule.smi (4527/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4244803 in molecule.smi (4528/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4242359 in molecule.smi (4529/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4240861 in molecule.smi (4530/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4250314 in molecule.smi (4531/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4238512 in molecule.smi (4533/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4238937 in molecule.smi (4532/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4250143 in molecule.smi (4534/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4250287 in molecule.smi (4535/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4246032 in molecule.smi (4536/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4249829 in molecule.smi (4537/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4240365 in molecule.smi (4538/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4244573 in molecule.smi (4539/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4250510 in molecule.smi (4540/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4248378 in molecule.smi (4541/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4241100 in molecule.smi (4542/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4250950 in molecule.smi (4543/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4244773 in molecule.smi (4544/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4294109 in molecule.smi (4545/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4285818 in molecule.smi (4546/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4277879 in molecule.smi (4547/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4282414 in molecule.smi (4548/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4293015 in molecule.smi (4549/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4283651 in molecule.smi (4550/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4278287 in molecule.smi (4551/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4285581 in molecule.smi (4552/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4293418 in molecule.smi (4553/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4282154 in molecule.smi (4554/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4290039 in molecule.smi (4555/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4278686 in molecule.smi (4556/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4286601 in molecule.smi (4557/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4278164 in molecule.smi (4558/4695). Average speed: 0.21 s/mol.\n",
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      "Processing CHEMBL4293305 in molecule.smi (4560/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4285481 in molecule.smi (4561/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4282502 in molecule.smi (4562/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4283621 in molecule.smi (4563/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4289362 in molecule.smi (4564/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4287748 in molecule.smi (4565/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4283298 in molecule.smi (4566/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4293086 in molecule.smi (4567/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4281409 in molecule.smi (4568/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4280241 in molecule.smi (4569/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4290877 in molecule.smi (4570/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4294640 in molecule.smi (4571/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4284047 in molecule.smi (4572/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4281440 in molecule.smi (4573/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4280612 in molecule.smi (4574/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4283770 in molecule.smi (4575/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4277095 in molecule.smi (4576/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4285471 in molecule.smi (4577/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4280935 in molecule.smi (4578/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4291591 in molecule.smi (4579/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4283733 in molecule.smi (4580/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4288571 in molecule.smi (4581/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4281894 in molecule.smi (4582/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4289104 in molecule.smi (4583/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4278434 in molecule.smi (4584/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL1383041 in molecule.smi (4585/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4292192 in molecule.smi (4586/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4276675 in molecule.smi (4587/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4225157 in molecule.smi (4588/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4287962 in molecule.smi (4589/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4284580 in molecule.smi (4590/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4294389 in molecule.smi (4591/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4283814 in molecule.smi (4592/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4279249 in molecule.smi (4593/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4283463 in molecule.smi (4594/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4294028 in molecule.smi (4595/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4286806 in molecule.smi (4596/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4278883 in molecule.smi (4597/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4285749 in molecule.smi (4598/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4294859 in molecule.smi (4599/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4284235 in molecule.smi (4600/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4286556 in molecule.smi (4601/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4294446 in molecule.smi (4602/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4283189 in molecule.smi (4603/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4291046 in molecule.smi (4604/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4293364 in molecule.smi (4605/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4282755 in molecule.smi (4606/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4289981 in molecule.smi (4607/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4289908 in molecule.smi (4609/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4279297 in molecule.smi (4608/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4282037 in molecule.smi (4610/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4287595 in molecule.smi (4611/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4292235 in molecule.smi (4612/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4285714 in molecule.smi (4613/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4293179 in molecule.smi (4614/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4285972 in molecule.smi (4615/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4278046 in molecule.smi (4616/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4284506 in molecule.smi (4617/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4295165 in molecule.smi (4618/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4288000 in molecule.smi (4619/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4277357 in molecule.smi (4620/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4291400 in molecule.smi (4621/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4280753 in molecule.smi (4622/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4281203 in molecule.smi (4623/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4289086 in molecule.smi (4624/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4284619 in molecule.smi (4625/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4292499 in molecule.smi (4626/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4283139 in molecule.smi (4627/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4290992 in molecule.smi (4628/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4287340 in molecule.smi (4630/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4276694 in molecule.smi (4629/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4291845 in molecule.smi (4631/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4282357 in molecule.smi (4632/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4290236 in molecule.smi (4633/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4285759 in molecule.smi (4634/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4293626 in molecule.smi (4635/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4289318 in molecule.smi (4636/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4293801 in molecule.smi (4637/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4285912 in molecule.smi (4638/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4290401 in molecule.smi (4639/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4282527 in molecule.smi (4640/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4294609 in molecule.smi (4641/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4287548 in molecule.smi (4642/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4294783 in molecule.smi (4643/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4284165 in molecule.smi (4644/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4291372 in molecule.smi (4645/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4280725 in molecule.smi (4646/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4287970 in molecule.smi (4647/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4277332 in molecule.smi (4648/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4284591 in molecule.smi (4649/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4292477 in molecule.smi (4650/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4277548 in molecule.smi (4651/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4285779 in molecule.smi (4652/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4291296 in molecule.smi (4653/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4283450 in molecule.smi (4654/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4294701 in molecule.smi (4655/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4286799 in molecule.smi (4656/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4284495 in molecule.smi (4657/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4295144 in molecule.smi (4658/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4287889 in molecule.smi (4659/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4285601 in molecule.smi (4660/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4286731 in molecule.smi (4661/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4292446 in molecule.smi (4662/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4283079 in molecule.smi (4663/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4290940 in molecule.smi (4664/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4286677 in molecule.smi (4666/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4292399 in molecule.smi (4665/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4294906 in molecule.smi (4667/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4288558 in molecule.smi (4668/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4282163 in molecule.smi (4669/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4285213 in molecule.smi (4670/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4280224 in molecule.smi (4671/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4282360 in molecule.smi (4672/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4283986 in molecule.smi (4673/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4280848 in molecule.smi (4674/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4288742 in molecule.smi (4675/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4284261 in molecule.smi (4676/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4276921 in molecule.smi (4677/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4292574 in molecule.smi (4678/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4287826 in molecule.smi (4679/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4283390 in molecule.smi (4680/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4286736 in molecule.smi (4681/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4279488 in molecule.smi (4682/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4288282 in molecule.smi (4683/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4277644 in molecule.smi (4684/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4284895 in molecule.smi (4685/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4292766 in molecule.smi (4686/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4295126 in molecule.smi (4687/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4291697 in molecule.smi (4689/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4284475 in molecule.smi (4688/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4281066 in molecule.smi (4690/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4293155 in molecule.smi (4691/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4282558 in molecule.smi (4692/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4281727 in molecule.smi (4693/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4292349 in molecule.smi (4694/4695). Average speed: 0.21 s/mol.\n",
      "Processing CHEMBL4278260 in molecule.smi (4695/4695). Average speed: 0.21 s/mol.\n",
      "Descriptor calculation completed in 16 mins 28.729 secs . Average speed: 0.21 s/mol.\n"
     ]
    }
   ],
   "source": [
    "! bash padel.sh"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Preparing X and Y matrices"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "      <th>4692</th>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4693</th>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4694</th>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>4695 rows × 881 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "      PubchemFP0  PubchemFP1  PubchemFP2  PubchemFP3  PubchemFP4  PubchemFP5  \\\n",
       "0              1           1           1           0           0           0   \n",
       "1              1           1           1           0           0           0   \n",
       "2              1           1           1           0           0           0   \n",
       "3              1           1           0           0           0           0   \n",
       "4              1           1           0           0           0           0   \n",
       "...          ...         ...         ...         ...         ...         ...   \n",
       "4690           1           1           1           1           0           0   \n",
       "4691           1           1           1           1           0           0   \n",
       "4692           1           1           1           1           0           0   \n",
       "4693           1           1           1           1           0           0   \n",
       "4694           1           1           1           1           0           0   \n",
       "\n",
       "      PubchemFP6  PubchemFP7  PubchemFP8  PubchemFP9  ...  PubchemFP871  \\\n",
       "0              0           0           0           1  ...             0   \n",
       "1              0           0           0           1  ...             0   \n",
       "2              0           0           0           1  ...             0   \n",
       "3              0           0           0           1  ...             0   \n",
       "4              0           0           0           1  ...             0   \n",
       "...          ...         ...         ...         ...  ...           ...   \n",
       "4690           0           0           0           1  ...             0   \n",
       "4691           0           0           0           1  ...             0   \n",
       "4692           0           0           0           1  ...             0   \n",
       "4693           0           0           0           1  ...             0   \n",
       "4694           0           0           0           1  ...             0   \n",
       "\n",
       "      PubchemFP872  PubchemFP873  PubchemFP874  PubchemFP875  PubchemFP876  \\\n",
       "0                0             0             0             0             0   \n",
       "1                0             0             0             0             0   \n",
       "2                0             0             0             0             0   \n",
       "3                0             0             0             0             0   \n",
       "4                0             0             0             0             0   \n",
       "...            ...           ...           ...           ...           ...   \n",
       "4690             0             0             0             0             0   \n",
       "4691             0             0             0             0             0   \n",
       "4692             0             0             0             0             0   \n",
       "4693             0             0             0             0             0   \n",
       "4694             0             0             0             0             0   \n",
       "\n",
       "      PubchemFP877  PubchemFP878  PubchemFP879  PubchemFP880  \n",
       "0                0             0             0             0  \n",
       "1                0             0             0             0  \n",
       "2                0             0             0             0  \n",
       "3                0             0             0             0  \n",
       "4                0             0             0             0  \n",
       "...            ...           ...           ...           ...  \n",
       "4690             0             0             0             0  \n",
       "4691             0             0             0             0  \n",
       "4692             0             0             0             0  \n",
       "4693             0             0             0             0  \n",
       "4694             0             0             0             0  \n",
       "\n",
       "[4695 rows x 881 columns]"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df3_X = pd.read_csv('descriptors_output.csv')\n",
    "df3_X = df3_X.drop(columns = ['Name'])\n",
    "df3_X"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "0       6.124939\n",
       "1       7.000000\n",
       "2       4.301030\n",
       "3       6.522879\n",
       "4       6.096910\n",
       "          ...   \n",
       "4690    5.612610\n",
       "4691    5.595166\n",
       "4692    5.419075\n",
       "4693    5.460924\n",
       "4694    5.555955\n",
       "Name: pIC50, Length: 4695, dtype: float64"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "#Convert IC50 to pIC50\n",
    "df3_Y = df3['pIC50']\n",
    "df3_Y"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "### Combining X and Y variable"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
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       "\n",
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       "        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>PubchemFP0</th>\n",
       "      <th>PubchemFP1</th>\n",
       "      <th>PubchemFP2</th>\n",
       "      <th>PubchemFP3</th>\n",
       "      <th>PubchemFP4</th>\n",
       "      <th>PubchemFP5</th>\n",
       "      <th>PubchemFP6</th>\n",
       "      <th>PubchemFP7</th>\n",
       "      <th>PubchemFP8</th>\n",
       "      <th>PubchemFP9</th>\n",
       "      <th>...</th>\n",
       "      <th>PubchemFP872</th>\n",
       "      <th>PubchemFP873</th>\n",
       "      <th>PubchemFP874</th>\n",
       "      <th>PubchemFP875</th>\n",
       "      <th>PubchemFP876</th>\n",
       "      <th>PubchemFP877</th>\n",
       "      <th>PubchemFP878</th>\n",
       "      <th>PubchemFP879</th>\n",
       "      <th>PubchemFP880</th>\n",
       "      <th>pIC50</th>\n",
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       "      <th>0</th>\n",
       "      <td>1</td>\n",
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       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>6.124939</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
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       "      <td>0</td>\n",
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       "      <td>1</td>\n",
       "      <td>...</td>\n",
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       "      <td>0</td>\n",
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       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>7.000000</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>4.301030</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>...</td>\n",
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       "      <td>0</td>\n",
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       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>6.522879</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
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       "      <td>0</td>\n",
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       "      <td>...</td>\n",
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       "      <td>0</td>\n",
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       "      <td>0</td>\n",
       "      <td>6.096910</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
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       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
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       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4690</th>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>...</td>\n",
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       "      <td>0</td>\n",
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       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>5.612610</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4691</th>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>5.595166</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4692</th>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>5.419075</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4693</th>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
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       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>...</td>\n",
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       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>5.460924</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4694</th>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>1</td>\n",
       "      <td>...</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "      <td>5.555955</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>4695 rows × 882 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "      PubchemFP0  PubchemFP1  PubchemFP2  PubchemFP3  PubchemFP4  PubchemFP5  \\\n",
       "0              1           1           1           0           0           0   \n",
       "1              1           1           1           0           0           0   \n",
       "2              1           1           1           0           0           0   \n",
       "3              1           1           0           0           0           0   \n",
       "4              1           1           0           0           0           0   \n",
       "...          ...         ...         ...         ...         ...         ...   \n",
       "4690           1           1           1           1           0           0   \n",
       "4691           1           1           1           1           0           0   \n",
       "4692           1           1           1           1           0           0   \n",
       "4693           1           1           1           1           0           0   \n",
       "4694           1           1           1           1           0           0   \n",
       "\n",
       "      PubchemFP6  PubchemFP7  PubchemFP8  PubchemFP9  ...  PubchemFP872  \\\n",
       "0              0           0           0           1  ...             0   \n",
       "1              0           0           0           1  ...             0   \n",
       "2              0           0           0           1  ...             0   \n",
       "3              0           0           0           1  ...             0   \n",
       "4              0           0           0           1  ...             0   \n",
       "...          ...         ...         ...         ...  ...           ...   \n",
       "4690           0           0           0           1  ...             0   \n",
       "4691           0           0           0           1  ...             0   \n",
       "4692           0           0           0           1  ...             0   \n",
       "4693           0           0           0           1  ...             0   \n",
       "4694           0           0           0           1  ...             0   \n",
       "\n",
       "      PubchemFP873  PubchemFP874  PubchemFP875  PubchemFP876  PubchemFP877  \\\n",
       "0                0             0             0             0             0   \n",
       "1                0             0             0             0             0   \n",
       "2                0             0             0             0             0   \n",
       "3                0             0             0             0             0   \n",
       "4                0             0             0             0             0   \n",
       "...            ...           ...           ...           ...           ...   \n",
       "4690             0             0             0             0             0   \n",
       "4691             0             0             0             0             0   \n",
       "4692             0             0             0             0             0   \n",
       "4693             0             0             0             0             0   \n",
       "4694             0             0             0             0             0   \n",
       "\n",
       "      PubchemFP878  PubchemFP879  PubchemFP880     pIC50  \n",
       "0                0             0             0  6.124939  \n",
       "1                0             0             0  7.000000  \n",
       "2                0             0             0  4.301030  \n",
       "3                0             0             0  6.522879  \n",
       "4                0             0             0  6.096910  \n",
       "...            ...           ...           ...       ...  \n",
       "4690             0             0             0  5.612610  \n",
       "4691             0             0             0  5.595166  \n",
       "4692             0             0             0  5.419075  \n",
       "4693             0             0             0  5.460924  \n",
       "4694             0             0             0  5.555955  \n",
       "\n",
       "[4695 rows x 882 columns]"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "dataset3 = pd.concat([df3_X,df3_Y], axis = 1)\n",
    "dataset3"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [],
   "source": [
    "dataset3.to_csv('acetylcholinesterase_bioactivity_data_pIC50_pubchem_fp.csv', index = False)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
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