notebooks/Building A Similarity Comparison Set Revisited.ipynb

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   "cell_type": "markdown",
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   "source": [
    "# Building a Similarity Comparison Set, Revisited\n",
    "\n",
    "Goal: construct a set of molecular pairs that can be used to compare similarity methods to each other.\n",
    "\n",
    "The earlier version of this notebook (http://rdkit.blogspot.ch/2013/10/building-similarity-comparison-set-goal.html or https://github.com/greglandrum/rdkit_blog/blob/master/notebooks/Building%20A%20Similarity%20Comparison%20Set.ipynb)included a number of molecules that have counterions (from salts). Because this isn't really what we're interested in (and because the single-atom fragments that make up many salts triggered a bug in the RDKit's Morgan fingerprint implementation), I repeat the analysis here and restrict it to single-fragment molecules (those that do not include a `.` in the SMILES).\n",
    "\n",
    "The other big difference from the previous post is that an updated version of ChEMBL is used; this time it's ChEMBL21.\n",
    "\n",
    "I want to start with molecules that have some connection to each other, so I will pick pairs that have a baseline similarity: a Tanimoto similarity using count based Morgan0 fingerprints of at least 0.7. I also create a second set of somewhat more closely related molecules where the baseline similarity is 0.6 with a Morgan1 fingerprint. Both thresholds were selected empirically.\n",
    "\n",
    "**Note:** this notebook and the data it uses/generates can be found in the github repo: https://github.com/greglandrum/rdkit_blog"
   ]
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  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "I'm going to use ChEMBL as my data source, so I'll start by adding a table with Morgan0 fingerprints that only contains molecules with molwt<=600 and a single fragment (we recognize this because there is no '.' in the SMILES):\n",
    "\n",
    "    chembl_21=# select molregno,morgan_fp(m,0) mfp0 into table rdk.tfps_smaller from rdk.mols \n",
    "    join compound_properties using (molregno) \n",
    "    join compound_structures using (molregno) \n",
    "    where mw_monoisotopic<=600 and canonical_smiles not like '%.%';\n",
    "    SELECT 1372487\n",
    "    chembl_21=# create index sfps_mfp0_idx on rdk.tfps_smaller using gist(mfp0);\n",
    "    CREATE INDEX\n",
    "   "
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "And now I'll build the set of pairs using Python. This is definitely doable in SQL, but my SQL-fu isn't that strong.\n",
    "\n",
    "Start by getting a set of 35K random small molecules with MW<=600:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 28,
   "metadata": {
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   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "2016.03.1\n",
      "Thu Apr 21 11:41:19 2016\n"
     ]
    }
   ],
   "source": [
    "from rdkit import Chem\n",
    "from rdkit import rdBase\n",
    "print(rdBase.rdkitVersion)\n",
    "import time\n",
    "print(time.asctime())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "import psycopg2\n",
    "cn = psycopg2.connect(dbname='chembl_21')\n",
    "curs = cn.cursor()\n",
    "curs.execute('select molregno,m from rdk.mols join rdk.tfps_smaller using (molregno) order by random() limit 35000')\n",
    "qs = curs.fetchall()"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "And now find one neighbor for 25K of those from the mfp0 table of smallish molecules:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {
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   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Done: 0\n",
      "Done: 1000\n",
      "Done: 2000\n",
      "Done: 3000\n",
      "Done: 4000\n",
      "Done: 5000\n",
      "Done: 6000\n",
      "Done: 7000\n",
      "Done: 8000\n",
      "Done: 9000\n",
      "Done: 10000\n",
      "Done: 11000\n",
      "Done: 12000\n",
      "Done: 13000\n",
      "Done: 14000\n",
      "Done: 15000\n",
      "Done: 16000\n",
      "Done: 17000\n",
      "Done: 18000\n",
      "Done: 19000\n",
      "Done: 20000\n",
      "Done: 21000\n",
      "Done: 22000\n",
      "Done: 23000\n",
      "Done: 24000\n",
      "Done: 25000\n"
     ]
    }
   ],
   "source": [
    "cn.rollback()\n",
    "curs.execute('set rdkit.tanimoto_threshold=0.7')\n",
    "\n",
    "keep=[]\n",
    "for i,row in enumerate(qs):\n",
    "    curs.execute('select molregno,m from rdk.mols join (select molregno from rdk.tfps_smaller where mfp0%%morgan_fp(%s,0) '\n",
    "                 'and molregno!=%s limit 1) t2 using (molregno)',(row[1],row[0]))\n",
    "    d = curs.fetchone()\n",
    "    if not d: continue\n",
    "    keep.append((row[0],row[1],d[0],d[1]))\n",
    "    if len(keep)==25000: break\n",
    "    if not i%1000: print('Done: %d'%i)\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Finally, write those out to a file so that we can use them elsewhere:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "import gzip\n",
    "outf = gzip.open('../data/chembl21_25K.pairs.txt.gz','wb+')\n",
    "for idx1,smi1,idx2,smi2 in keep: outf.write(('%d %s %d %s\\n'%(idx1,smi1,idx2,smi2)).encode('UTF-8'))\n",
    "outf=None\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Early analysis of the data\n",
    "\n",
    "Start by loading the pairs from the file we saved and creating RDKit molecules from them"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "from rdkit import Chem\n",
    "from rdkit.Chem.Draw import IPythonConsole\n",
    "IPythonConsole.ipython_useSVG=True\n",
    "from rdkit.Chem import Draw\n",
    "import gzip\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "rows=[]\n",
    "for row in gzip.open('../data/chembl21_25K.pairs.txt.gz').readlines():\n",
    "    row = row.split()\n",
    "    row[1] = Chem.MolFromSmiles(row[1])\n",
    "    row[3] = Chem.MolFromSmiles(row[3])\n",
    "    rows.append(row)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Look at some pairs:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
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       "<path d=\"M 99.5387,85.9233 89.4972,102.25\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 87.8617,68.9923 79.5604,68.7615\" style=\"fill:none;fill-rule:evenodd;stroke:#CCCC00;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 79.5604,68.7615 71.2591,68.5308\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 71.2591,68.5308 62.1401,51.6709\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 66.5193,67.8256 60.136,56.0237\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 71.2591,68.5308 61.2176,84.858\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 62.1401,51.6709 42.9796,51.1383\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 42.9796,51.1383 32.938,67.4655\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 44.7388,55.5957 37.7097,67.0247\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 32.938,67.4655 24.5294,67.2317\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 24.5294,67.2317 16.1207,66.998\" style=\"fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 32.938,67.4655 42.057,84.3253\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 42.057,84.3253 61.2176,84.858\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 45.0376,80.5731 58.45,80.946\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 61.2176,84.858 64.9131,91.6906\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 64.9131,91.6906 68.6087,98.5232\" style=\"fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 89.4972,102.25 98.6162,119.11\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 94.237,102.956 100.62,114.758\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"70.8175\" y=\"145.778\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"123.203\" y=\"73.3233\"><tspan>NH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#CCCC00\" x=\"145.343\" y=\"73.856\"><tspan>S</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"144.385\" y=\"93.0165\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"145.45\" y=\"54.6954\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC\" x=\"164.186\" y=\"93.5492\"><tspan>F</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC\" x=\"165.251\" y=\"55.228\"><tspan>F</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC\" x=\"183.879\" y=\"74.9213\"><tspan>F</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#CCCC00\" x=\"87.8617\" y=\"72.2581\"><tspan>S</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC\" x=\"11.4342\" y=\"70.1275\"><tspan>F</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC\" x=\"67.9933\" y=\"104.912\"><tspan>F</tspan></text>\n",
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       "<g transform=\"translate(200,400)\"><rect height=\"200\" style=\"opacity:1.0;fill:#FFFFFF;stroke:none\" width=\"200\" x=\"0\" y=\"0\"> </rect>\n",
       "<path d=\"M 97.0918,60.7141 94.1278,69.1549\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 94.1278,69.1549 91.1639,77.5956\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 101.192,62.1541 98.2285,70.5948\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 98.2285,70.5948 95.2645,79.0356\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 93.2142,78.3156 71.8579,82.3321\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 93.2142,78.3156 98.7375,84.7481\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 98.7375,84.7481 104.261,91.1807\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 71.8579,82.3321 57.7014,65.8453\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 71.8579,82.3321 64.6582,102.835\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 74.8786,86.8476 69.8388,101.2\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 57.7014,65.8453 36.3452,69.8618\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 55.3013,70.719 40.3519,73.5306\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 36.3452,69.8618 29.1454,90.3651\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 29.1454,90.3651 43.3019,106.852\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 34.5662,90.0068 44.4758,101.548\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 29.1454,90.3651 9.09091,98.734\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 43.3019,106.852 31.9966,125.41\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 43.3019,106.852 64.6582,102.835\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 31.9966,125.41 48.9176,142.188\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 37.5948,124.841 49.4395,136.585\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 31.9966,125.41 10.8531,120.393\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 48.9176,142.188 70.4668,139.386\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 70.4668,139.386 78.8147,119.322\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 67.7063,134.706 73.5499,120.662\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 78.8147,119.322 64.6582,102.835\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 78.8147,119.322 100.171,115.306\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 98.5223,116.721 104.046,123.154\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 104.046,123.154 109.569,129.586\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 101.82,113.89 107.343,120.323\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 107.343,120.323 112.866,126.755\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 100.171,115.306 103.135,106.865\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 103.135,106.865 106.099,98.4242\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 110.51,94.2121 122.449,91.9667\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 131.837,94.4077 137.36,100.84\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 137.36,100.84 142.883,107.273\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 140.833,106.553 137.869,114.994\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 137.869,114.994 134.905,123.434\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 144.934,107.993 141.97,116.434\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 141.97,116.434 139.006,124.874\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 142.883,107.273 164.24,103.256\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 164.24,103.256 173.59,101.498\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 173.59,101.498 182.939,99.7394\" style=\"fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 164.24,103.256 165.907,112.124\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 165.907,112.124 167.575,120.991\" style=\"fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 164.24,103.256 162.572,94.3891\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 162.572,94.3891 160.904,85.5218\" style=\"fill:none;fill-rule:evenodd;stroke:#33CCCC;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 10.8531,120.393 9.09091,98.734\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"97.0313\" y=\"61.4341\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"110.945\" y=\"135.414\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"104.232\" y=\"98.4242\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"122.449\" y=\"94.4077\"><tspan>NH</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"132.301\" y=\"131.398\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC\" x=\"182.939\" y=\"102.862\"><tspan>F</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC\" x=\"165.6\" y=\"128.234\"><tspan>F</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC\" x=\"157.567\" y=\"85.5218\"><tspan>F</tspan></text>\n",
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       "<g transform=\"translate(0,600)\"><rect height=\"200\" style=\"opacity:1.0;fill:#FFFFFF;stroke:none\" width=\"200\" x=\"0\" y=\"0\"> </rect>\n",
       "<path d=\"M 50.3602,175.156 58.3774,166.831\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 58.3774,166.831 66.3946,158.506\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 69.6021,148.722 66.191,136.887\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 66.191,136.887 62.7799,125.052\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 62.7799,125.052 33.8525,117.881\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 59.8749,118.191 39.6257,113.171\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 62.7799,125.052 83.4534,103.585\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 33.8525,117.881 25.5986,89.2443\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 25.5986,89.2443 46.2722,67.7776\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 32.993,90.159 47.4644,75.1323\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 46.2722,67.7776 42.861,55.9427\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 42.861,55.9427 39.4499,44.1077\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 46.2722,67.7776 75.1995,74.9481\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 33.3791,37.9906 21.235,34.9803\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 21.235,34.9803 9.09091,31.9701\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"81.7953\" y=\"56.7316\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"58.8781\" y=\"84.5135\"><tspan>NH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"11.995\" y=\"58.002\"><tspan>NH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"95.8255\" y=\"87.9944\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"59.8867\" y=\"59.1471\"><tspan>H</tspan></text>\n",
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       "<path d=\"M 179.615,90.6217 184.982,90.7281\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 173.036,75.5136 177.278,72.5581\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 171.501,79.6419 174.471,77.5731\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 180.904,72.668 187.283,77.4987\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 188.37,80.9633 186.676,85.8457\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 186.676,85.8457 184.982,90.7281\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 185.491,81.6052 184.305,85.0229\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 184.305,85.0229 183.119,88.4406\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 152.405,98.9251 144.829,108.93\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 153.27,101.941 147.966,108.945\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 83.0411,86.2516 70.716,88.617\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 29.6269,107.57 17.3019,109.935\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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      "text/plain": [
       "<IPython.core.display.SVG object>"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "t = []\n",
    "for x in rows[:5]:\n",
    "    t.append(x[1])\n",
    "    t.append(x[3])\n",
    "    \n",
    "Draw.MolsToGridImage(t,molsPerRow=2)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Take a look at property distributions.\n",
    "\n",
    "Each plot below contains two histograms. The one in blue is for the first set of molecules, the one in green is for the neighbor molecules."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "from rdkit.Chem import Descriptors"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "mws = [(Descriptors.MolWt(x[1]),Descriptors.MolWt(x[3])) for x in rows]\n",
    "nrots = [(Descriptors.NumRotatableBonds(x[1]),Descriptors.NumRotatableBonds(x[3])) for x in rows]\n",
    "logps = [(Descriptors.MolLogP(x[1]),Descriptors.MolLogP(x[3])) for x in rows]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Populating the interactive namespace from numpy and matplotlib\n"
     ]
    }
   ],
   "source": [
    "%pylab inline"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<matplotlib.text.Text at 0x101327ba8>"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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      "text/plain": [
       "<matplotlib.figure.Figure at 0x107150278>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "_=hist(([x for x,y in mws],[y for x,y in mws]),bins=20,histtype='bar')\n",
    "xlabel('AMW')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<matplotlib.text.Text at 0x142f6d4a8>"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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Zo4ZAuscxjwK3AJ8DbgYeGao/mOQ3GWzuuQh4tqoqyWtJNgN7gJuAL7zbLxwOAUnSyaZ/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\nSFLDDAFJapghIEkNMwQkqWGGgCQ17P8DPIzoHjTWDbcAAAAASUVORK5CYII=\n",
      "text/plain": [
       "<matplotlib.figure.Figure at 0x107150b00>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "_=hist(([x for x,y in logps],[y for x,y in logps]),bins=20,histtype='bar')\n",
    "xlabel('mollogp')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<matplotlib.text.Text at 0x1432086d8>"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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WMYeAmVnGHAJmZhlzCJiZZcwhYGaWsVFDQFKPpA2SviNpq6RbUn26pPWSdkhaJ+nMQp9l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\nAAAASUVORK5CYII=\n",
      "text/plain": [
       "<matplotlib.figure.Figure at 0x14322e668>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "_=hist(([x for x,y in nrots],[y for x,y in nrots]),bins=20,histtype='bar')\n",
    "xlabel('num rotatable bonds')"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "and a histogram of the similarities we used to construct the set"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "from rdkit import DataStructs\n",
    "from rdkit.Chem import rdMolDescriptors\n",
    "sims = [DataStructs.TanimotoSimilarity(rdMolDescriptors.GetMorganFingerprint(x[1],0),rdMolDescriptors.GetMorganFingerprint(x[3],0)) for x in rows]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<matplotlib.text.Text at 0x1433bea90>"
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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      "text/plain": [
       "<matplotlib.figure.Figure at 0x10715df98>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "_=hist(sims,bins=20)\n",
    "xlabel('MFP0 sims within pairs')"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "compare to MFP2 similarity (more on this in a later post)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "sims2 = [DataStructs.TanimotoSimilarity(rdMolDescriptors.GetMorganFingerprint(x[1],2),rdMolDescriptors.GetMorganFingerprint(x[3],2)) for x in rows]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<matplotlib.text.Text at 0x1435f5da0>"
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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+7QdThgwxbztlYXPyLgecw5MYy+efswVW8eJ8b++7j2cnVsG4ejVfJy+PQ3dY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\nSUVORK5CYII=\n",
      "text/plain": [
       "<matplotlib.figure.Figure at 0x143597518>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "_=scatter(sims,sims2,marker='o',edgecolors='none')\n",
    "xlabel('MFP0 sim')\n",
    "ylabel('MFP2 sim')"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Look at the distribution of MFP0 similarities in random molecule pairs (more on this in a later post) "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "import random\n",
    "idxs = list(range(len(rows)))\n",
    "random.shuffle(idxs)\n",
    "ms1 = [x[1] for x in rows]\n",
    "ms2 = [rows[x][3] for x in idxs]\n",
    "sims = [DataStructs.TanimotoSimilarity(rdMolDescriptors.GetMorganFingerprint(x,0),rdMolDescriptors.GetMorganFingerprint(y,0)) for x,y in zip(ms1,ms2)]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "data": {
      "text/plain": [
       "<matplotlib.text.Text at 0x143762b00>"
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    },
    {
     "data": {
      "image/png": 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mmXMiMDPLnBOBmVnmnAjMJpTJSGr50dc3s+oNsAr4W0M9xt8acv+q++f6vzcR+FtDPaSv\nb2bLR2RmZmPNZwRd0N5RffVHhO6fd//x/L+XO58RmJlZS5wIzMwy50RgZpY5JwIzs8w5EZiZZc6J\nwMwsc04EZmaZcyIwM8ucE4GZWeacCMzMMudEYGaWOScCM7PMORGYmWXOicDMLHNOBGZmmWsrEUja\nIekJSRslrU91J0paK+kZSfdJmlpqv0jSdknbJF3YbvBmZta+ds8IDgC1iDg3IvpT3ULggYg4E3gQ\nWAQgaTZwGTALmAsskW/JZWZWuXYTgRosYx6wLJWXAfNT+RJgRUTsj4gdwHagHzMzq1S7iSCA+yVt\nkHRNqpsWEYMAEbEXOCXVTwd2lfruSXU9p517Dvskx8zGm0lt9n9XRHxX0i8CayU9w6E3TG3pBqiL\nFy8+WK7VatRqtVZjHLXBwZ20f99YM7Puqtfr1Ov1tpfTsZvXSxoAXgSuobhuMCipD1gXEbMkLQQi\nIm5K7dcAAxHxSINlVXrz+vZuPg/t3UC8+puXu3/O/acAL7fce9q0Gezdu6ON9Vs7xvzm9ZKOlXRc\nKr8auBDYAqwCrkzNrgDuSuVVwAJJx0g6DTgdWN/q+s2sG16mSCStPYqzaRtv2hkamgZ8WVKk5fxt\nRKyV9CiwUtJVwE6KbwoREVslrQS2AvuA6yo97DczM6CDQ0Od5KGh8Ty04P659+/FfUouxnxoyMzM\nJgYnAjOzzDkRmJllzonAzCxzTgRmZpmbkInAU0SYmTVvQn59tNqvf7bbfzzH7v7u76+PVslfHzUz\ns5Y4EZiZZc6JwMwsc04EZmaZcyIwM8ucE4GZWeacCMysgya39Ruevr6ZVW9Alvw7gsZLqLD/eI7d\n/d3fv0OoUqu/I2j3nsVd86Y3vb2lfied9JoOR2JmNrH17BkBbGip77HH/hYvvbSbqo9qfEbg/u7f\nWv9e3CeNFxPujABaOyM46qgpHY7DzGxi88ViM7PMORGYmWXOicDMLHNOBGbWQ/w7hCqMeSKQdLGk\npyU9K+l/jPX6zayXvUzxraPWHoODOyuIefwb00Qg6Sjgc8BFwJuB90s6ayxjaF296gAaqFcdwDhS\nrzqABupVBzBO1KsO4BD1er3qEDpqrM8I+oHtEbEzIvYBK4B5YxxDi+pVB9BAveoAxpF61QE0UK86\ngHGiXnUAh3AiaM90YFfp+e5UZ2bWAb7G0Iqe/UHZCSf8Zkv9fvKTf+1wJGY2fgxdY2jN4OCUNFfZ\nyD7xiU8cUjdt2gz27t3R8vqrMqZTTEg6D1gcERen5wuBiIibhrXzb8zNzFrQyhQTY50IjgaeAd4D\nfBdYD7w/IraNWRBmZvZzxnRoKCJ+JukGYC3F9YnbnQTMzKrVk7OPmpnZ2Knsl8XN/LBM0p9L2i5p\nk6RzeiEuSWdK+hdJP5X00R6J6QOSnkiPhyS9tQdiuiTFs1HSeknvqjqmUrt3SNon6dKqY5J0vqQf\nSXo8Pf5nt2NqJq7UppY+vyclras6JkkfS/E8LmmLpP2SunoDkiZiOkHSqrSP2iLpym7G02RMr5H0\npfT/97Ck2SMuNCLG/EGRgL4JzAB+AdgEnDWszVzg3lT+FeDhHonrZOBtwP8GPtojMZ0HTE3li7v9\nXjUZ07Gl8luBbVXHVGr3T8A9wKVVxwScD6zq9t9RC3FNBZ4CpqfnJ1cd07D27wMeqDomYBFw49B7\nBDwHTKo4pk8DH0/lM5t5n6o6I2jmh2XzgOUAEfEIMFXStKrjiojvR8RjwP4uxzKamB6OiOfT04fp\n/m8zmonppdLT44ADVceUfBj4IvC9LsczmphG/S2PNjUT1weAf4yIPVD83fdATGXvB/6uB2IK4PhU\nPh54LiK6uW9oJqbZwIMAEfEMMFPSLx5poVUlgmZ+WDa8zZ4GbaqIa6yNNqZrgK92NaImY5I0X9I2\n4G7gqqpjkvQfgPkRcStjs/Nt9rN7ZxpauLep0/ixiesM4CRJ6yRtkPSfeyAmACS9iuLM9x97IKbP\nAbMl/SvwBPCRHojpCeBSAEn9wBuAU4+00J79QZmNnqQLgA8Cv1p1LAAR8RXgK5J+Ffgk8N6KQ7oZ\nKI+pjvWReCOPAW+IiJckzQW+QrETrtokYA7wa8CrgW9I+kZEfLPasAD4TeChiPhR1YFQzJu2MSJ+\nTdIbgfslnR0RL1YY06eAWyQ9DmwBNgI/O1KHqhLBHoosNeTUVDe8zetHaFNFXGOtqZgknQ38NXBx\nRPywF2IaEhEPSfolSSdFxA8qjOntwAoVPx09GZgraV9ErKoqpvIOIyK+KmlJl9+npuKiONL8fkT8\nFPippK8Dv0wxPl1VTEMW0P1hIWgupg8CNwJExP+V9G3gLODRqmKKiBconYGnmL51xKV282LLES54\nHM0rFzyOobjgMWtYm1/nlYvF5zE2F4tHjKvUdgD4o16IKf1hbAfO66HP742l8hxgV9UxDWt/B92/\nWNzM+zStVO4HdvTI53cWcH9qeyzFkeXsqj8/iovYzwGv6pH36S+AgaHPkmLY5qSKY5oK/EIq/xdg\n6YjL7fabeYQNupjiV8bbgYWp7kPA75fafC5t9BPAnF6Iq/Rh/wj4AfAd4LiKY/p8+ud4nOI0cH0P\nvE//HXgyxfTPwDurjmlY2y/Q5UTQ5Pt0fXqfNgL/AvxKt2Nq9r0CPkbxzaHNwId7JKYrgDvH4j1q\n8vN7HXBfeo82U8yUUHVM56XXt1F8MWLqSMv0D8rMzDLnW1WamWXOicDMLHNOBGZmmXMiMDPLnBOB\nmVnmnAjMzDLnRGCjIumApOWl50dL+n+SVqXnV0j6XpoqeKOkpal+qaRvpfpHVdy2FEknSlor6RlJ\n90maOopY7pF0Qovb8TZJN7fSt1PSPD5zqowhxfHXks6qOg6rjhOBjda/AW+RNDk9fy8/PwkWwIqI\nmBMR50bElakugI9FxByKqXv/KtUvpJgm90yKGRMXNRtIRLwvIn7cykZExGMR8V9b6QsgacL870TE\n70fE08PrJ9I22pH5g7ZWrAZ+I5UbTQc80mRuXwfemMrzgGWpvAyYP7yxpD5JX0tnE5uHbnIj6duS\nTpI0Q9I2SXekM4u/kfQeFTfpeUbS2xss83xJd6fygKTb0xH6NyV9uFHQkl6Q9GeSNgLnSfq4ipvu\nbJb0l6V26yR9StIj6QYiQ/FOkfR3kp6S9CVgSqnP+9NyNkv61LB1flrFzWHWqripzlCc7zvMdn0t\nnS09LWlJ6bUlKd4tkgaGxTvnMNt4Y4p3k6RPN3pfbAIYq59q+zExHsCPgbcA/wBMppga4d2km6tQ\nTAHwPYqpJR4Hrkj1B+f2Af4T8I1U/uGw5f+gwTo/CixKZQGvTuVvASdRzLvy76S5cCgm/LotlS8B\nvtxgmQdvCEMxb9RDFJMwvhb4PnB0gz4HgN8uPX9Nqbwc+I1UXgf8aSrPBe5P5T8sxfVWYB/FPEyv\nA3ambRm6cc4lpXVemMpfAtakNmdTzHrZaLteSu+JKO4Pfmk53tR/HfCWUrxzhm9jiufp0rJPqPrv\nz4/uPHxGYKMWEU8CMynOBu7l0DOAoaGhORGxrFT/Z2lq3Gt4ZXbE4XOcNJrzZAPwQUn/Czg7Iv4t\n1ZfX++2I2JrKT1HsTKGYLG1GE5t1b0Tsj4jngEGKOaWG20+xMx7yHhW3AtwMXAC8ufTaULvHSut/\nN/A3ABGxhWIOLYB3AOsi4gcRcQD429QW4N8jYm1pW76W2hxpu9ZHceOSoDhbG5qWfIGkxyiS9+z0\nONI2Pg/8RNJtkn4L+Mlh1mfjnBOBtWoV8KeMbjrgj6XkcFFEbEt1g0p3npPUR4M7h0XE/6HYMe4B\nlkr6vQbLfrlUPlB6foDmplsf3r9Rn5+mnSvpGslfUBxtnw3cRmmop7S8nx1h/TpMuWzfsLheBkhx\nHG65hyRXSTOBPwIuiIhfphjem8KhDm5jRPyMYkbUL1LcGnLNYdZn45wTgY3W0A7rC8AnIuKpNpe3\nCrgyla8A7jpkhdIbgO9FxO0UO9xG37Q50nWJTt2AprycKRQ73OckHQf8xyb6fx34XQBJb6EY3gFY\nD7w7Xe84muJMqz7KeMr603WTo4DfoRj2OgF4EXghJd65Iy1T0qsphpPWUAzPnX2YPjbO+Q5lNlpD\nR4t7KKYJH1W/Bm4CVkq6imKc/LIGbWrAf5O0D3gBGLptYnmZhysfad2jjfVgfUQ8L+nzFMNQ36XY\nmY/U/1bgDklPUUwR/Gha1l5JC3ll539vRNzTROyHe+1Ris/mdODBiPgygKRNab27KJJDo+WUy8cD\nd0kaOnP4wyPEYuOYp6E2m0AknU9xw6RLqo7Fxg8PDZmZZc5nBGZmmfMZgZlZ5pwIzMwy50RgZpY5\nJwIzs8w5EZiZZc6JwMwsc/8fjnBH7oJn0H0AAAAASUVORK5CYII=\n",
      "text/plain": [
       "<matplotlib.figure.Figure at 0x143796d68>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "_=hist(sims,bins=20)\n",
    "xlabel('MFP0 sim in random pairs')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "cn = None\n",
    "curs=None"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Try molecules that are a bit more similar.\n",
    "Use a similarity threshold for the pairs using MFP1 bits."
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "As above, start by adding a table with Morgan1 fingerprints for the smaller molecules:\n",
    "\n",
    "    chembl_21=# select molregno,morgan_fp(m,1) mfp1 into table rdk.tfps1_smaller from rdk.mols \n",
    "    join compound_properties using (molregno) \n",
    "    join compound_structures using (molregno) \n",
    "    where mw_monoisotopic<=600 and canonical_smiles not like '%.%';\n",
    "    SELECT 1372487\n",
    "    chembl_21=# create index sfps_mfp1_idx on rdk.tfps1_smaller using gist(mfp1);\n",
    "    CREATE INDEX\n",
    "   "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "import psycopg2\n",
    "cn = psycopg2.connect(dbname='chembl_21')\n",
    "curs = cn.cursor()\n",
    "curs.execute('select molregno,m from rdk.mols join rdk.tfps1_smaller using (molregno) order by random() limit 35000')\n",
    "qs = curs.fetchall()\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "And loop to find the pairs:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Done: 0\n",
      "Done: 1000\n",
      "Done: 2000\n",
      "Done: 3000\n",
      "Done: 4000\n",
      "Done: 5000\n",
      "Done: 6000\n",
      "Done: 7000\n",
      "Done: 8000\n",
      "Done: 9000\n",
      "Done: 10000\n",
      "Done: 11000\n",
      "Done: 12000\n",
      "Done: 13000\n",
      "Done: 14000\n",
      "Done: 15000\n",
      "Done: 16000\n",
      "Done: 17000\n",
      "Done: 18000\n",
      "Done: 19000\n",
      "Done: 20000\n",
      "Done: 21000\n",
      "Done: 22000\n",
      "Done: 23000\n",
      "Done: 24000\n"
     ]
    }
   ],
   "source": [
    "cn.rollback()\n",
    "curs.execute('set rdkit.tanimoto_threshold=0.6')\n",
    "\n",
    "keep=[]\n",
    "for i,row in enumerate(qs):\n",
    "    curs.execute('select molregno,m from rdk.mols join (select molregno from rdk.tfps1_smaller where mfp1%%morgan_fp(%s,1) '\n",
    "                 'and molregno!=%s limit 1) t2 using (molregno)',(row[1],row[0]))\n",
    "    d = curs.fetchone()\n",
    "    if not d: continue\n",
    "    keep.append((row[0],row[1],d[0],d[1]))\n",
    "    if len(keep)==25000: break\n",
    "    if not i%1000: print('Done: %d'%i)\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "import gzip\n",
    "outf = gzip.open('../data/chembl21_25K.mfp1.pairs.txt.gz','wb+')\n",
    "for idx1,smi1,idx2,smi2 in keep: outf.write(('%d %s %d %s\\n'%(idx1,smi1,idx2,smi2)).encode('UTF-8'))\n",
    "outf=None\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "25000\n"
     ]
    }
   ],
   "source": [
    "print(len(keep))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "from rdkit import Chem\n",
    "from rdkit.Chem.Draw import IPythonConsole\n",
    "IPythonConsole.ipython_useSVG=True\n",
    "from rdkit.Chem import Draw\n",
    "import gzip\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "metadata": {
    "collapsed": false
   },
   "outputs": [],
   "source": [
    "rows=[]\n",
    "for row in gzip.open('../data/chembl21_25K.mfp1.pairs.txt.gz').readlines():\n",
    "    row = row.split()\n",
    "    row[1] = Chem.MolFromSmiles(row[1])\n",
    "    row[3] = Chem.MolFromSmiles(row[3])\n",
    "    rows.append(row)\n",
    "    if len(rows)>100: break # we aren't going to use all the pairs, so there's no sense in reading them all in"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "metadata": {
    "collapsed": false
   },
   "outputs": [
    {
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       "<path d=\"M 171.28,145.433 162.578,134.1\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 172.241,141.992 166.15,134.059\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 164.805,96.3621 156.103,85.029\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 161.233,96.4024 155.142,88.4693\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 118.072,64.402 122.626,60.9052\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 122.626,60.9052 127.181,57.4083\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 116.332,62.1354 120.886,58.6385\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 120.886,58.6385 125.441,55.1416\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 117.202,63.2687 112.745,61.4241\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 112.745,61.4241 108.288,59.5795\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:4px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"83.017\" y=\"110.922\"><tspan>NH</tspan></text>\n",
       "<text style=\"font-size:4px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"75.457\" y=\"133.788\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:4px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"11.3151\" y=\"120.634\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:4px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"24.3223\" y=\"140.263\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:4px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"105.919\" y=\"106.22\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:4px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#CCCC00\" x=\"102.999\" y=\"81.6847\"><tspan>S</tspan></text>\n",
       "<text style=\"font-size:4px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"126.311\" y=\"56.9487\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:4px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"99.7114\" y=\"60.1861\"><tspan>HO</tspan></text>\n",
       "<text style=\"font-size:4px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"69.0465\" y=\"98.6252\"><tspan>H</tspan></text>\n",
       "<text style=\"font-size:4px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"118.876\" y=\"93.981\"><tspan>H</tspan></text>\n",
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       "<path d=\"M 122.854,30.9455 142.788,29.4661\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 126.14,34.7104 140.094,33.6749\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 142.788,29.4661 154.036,45.9901\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 154.036,45.9901 145.35,63.9934\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 149.133,46.9534 143.052,59.5557\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 75.5346,131.234 67.1232,131.858\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 67.1232,131.858 58.7119,132.483\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 75.8305,135.221 67.4191,135.845\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 67.4191,135.845 59.0077,136.469\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 75.6826,133.228 79.4,140.448\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 79.4,140.448 83.1175,147.668\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"12.2025\" y=\"123.68\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"24.3595\" y=\"92.4978\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"96.5967\" y=\"127.242\"><tspan>NH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"85.7101\" y=\"160.355\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"124.765\" y=\"137.859\"><tspan>NH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"105.711\" y=\"119.534\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"52.6367\" y=\"138.038\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"78.8337\" y=\"154.331\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"90.167\" y=\"100.552\"><tspan>H</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"110.281\" y=\"173.865\"><tspan>H</tspan></text>\n",
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       "<path d=\"M 18.6875,95.0109 40.2306,96.3677\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 40.2306,96.3677 44.1361,104.237\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 44.1361,104.237 48.0416,112.105\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 56.0636,116.096 63.717,116.578\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 63.717,116.578 71.3703,117.06\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"28.543\" y=\"152.059\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"25.2014\" y=\"69.3827\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"47.9954\" y=\"39.5657\"><tspan>OH</tspan></text>\n",
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       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"56.0034\" y=\"168.372\"><tspan>H</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"130.071\" y=\"118.114\"><tspan>H</tspan></text>\n",
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       "<path d=\"M 29.9745,86.0634 9.09091,75.8389\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 29.9745,86.0634 19.75,106.947\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 29.9745,86.0634 40.1991,65.1798\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 109.691,141.498 119.65,142.913\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 119.65,142.913 130.535,163.46\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 130.168,165.756 139.838,167.303\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 139.838,167.303 149.509,168.85\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 130.902,161.164 140.573,162.711\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 140.573,162.711 150.243,164.257\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 125.574,171.372 120.613,179.285\" style=\"fill:none;fill-rule:evenodd;stroke:#FF0000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"149.42\" y=\"121.901\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"180.051\" y=\"96.0602\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#CCCC00\" x=\"93.5256\" y=\"143.518\"><tspan>S</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"149.876\" y=\"171.008\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"111.205\" y=\"187.036\"><tspan>OH</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"122.332\" y=\"93.8245\"><tspan>H</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"175.249\" y=\"79.412\"><tspan>H</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"112.705\" y=\"68.2866\"><tspan>H</tspan></text>\n",
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       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"171.756\" y=\"60.8961\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"180.275\" y=\"88.9039\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"77.5907\" y=\"84.3026\"><tspan>N</tspan></text>\n",
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       "<path d=\"M 42.6639,98.7796 38.7076,106.353\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
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       "<path d=\"M 35.3373,73.439 43.0791,53.8676\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 14.3314,72.1239 9.09091,51.7398\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 9.09091,51.7398 26.858,40.4567\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 26.858,40.4567 43.0791,53.8676\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 39.1028,113.369 43.6304,120.498\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 43.6304,120.498 48.1581,127.628\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 44.0145,113.251 47.1839,118.242\" style=\"fill:none;fill-rule:evenodd;stroke:#0000FF;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 47.1839,118.242 50.3532,123.233\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"39.4641\" y=\"151.409\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"56.9982\" y=\"163.051\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"93.879\" y=\"110.705\"><tspan>NH</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#CCCC00\" x=\"160.728\" y=\"100.31\"><tspan>S</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"181.08\" y=\"97.2292\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"165.501\" y=\"120.694\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"64.6082\" y=\"93.826\"><tspan>N</tspan></text>\n",
       "<text style=\"font-size:7px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"33.8347\" y=\"113.369\"><tspan>N</tspan></text>\n",
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       "<text style=\"font-size:5px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC\" x=\"162.479\" y=\"124.42\"><tspan>F</tspan></text>\n",
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       "<path d=\"M 154.102,111.994 170.135,123.988\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 158.906,110.587 170.129,118.983\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 154.102,111.994 156.473,92.1124\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 170.135,123.988 188.538,116.101\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 188.538,116.101 190.909,96.2189\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 184.917,112.644 186.577,98.727\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 190.909,96.2189 174.876,84.2248\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 174.876,84.2248 156.473,92.1124\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<path d=\"M 173.693,89.0887 160.811,94.61\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"139.694\" y=\"63.5736\"><tspan>O</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#0000FF\" x=\"95.4774\" y=\"119.112\"><tspan>NH</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC\" x=\"11.5387\" y=\"118.787\"><tspan>F</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC\" x=\"22.0546\" y=\"92.4957\"><tspan>F</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#33CCCC\" x=\"37.8298\" y=\"129.303\"><tspan>F</tspan></text>\n",
       "<text style=\"font-size:6px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#FF0000\" x=\"130.211\" y=\"143.101\"><tspan>O</tspan></text>\n",
       "</g></svg>"
      ],
      "text/plain": [
       "<IPython.core.display.SVG object>"
      ]
     },
     "execution_count": 25,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "t = []\n",
    "for x in rows[:5]:\n",
    "    t.append(x[1])\n",
    "    t.append(x[3])\n",
    "    \n",
    "Draw.MolsToGridImage(t,molsPerRow=2)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "I won't repeat the property analysis for this set. These pairs will also be useful later though. "
   ]
  }
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