{
 "cells": [
  {
   "cell_type": "markdown",
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   "source": [
    "# Thresholds for \"random\" in fingerprints the RDKit supports\n",
    "\n",
    "This is an updated version of a post. The original version of the notebook can be [found in github](https://github.com/greglandrum/rdkit_blog/blob/936b35b77ddca3e843991d1c4b1e3532e754b734/notebooks/Fingerprint%20Thresholds.ipynb).\n",
    "\n",
    "A frequent question that comes up when considering fingerprint similarity is: \"What threshold should I use to determine what a neighbor is?\" The answer is poorly defined. Of course it depends heavily on the details of the fingerprint, but there's also a very subjective component: you want to pick a low enough threshold that you're sure you won't miss anything, but you don't want to pick up too much noise.\n",
    "\n",
    "The goal here is to systematically come up with some guidelines that can be used for fingerprints supported within the RDKit. We will do that by looking a similarities between random \"drug-like\" (MW<600) molecules picked from ChEMBL.\n",
    "\n",
    "For the analysis, the 25K similarity values are sorted and the values at particular threshold are examined. \n",
    "\n",
    "There's a fair amount of code and results below, so here's the summary table. To help interpret this: 22500 of the 25000 pairs (90%) have a MACCS keys similarity value less than 0.528. \n",
    "\n",
    "\n",
    "<table>\n",
    "<tr><th>Fingerprint</th><th>Metric</th><th>70% level</th><th>80% level</th><th>90% level</th><th>95% level</th><th>99% level</th></tr>\n",
    "<tr><td>MACCS</td><td>Tanimoto</td>\n",
    "  <td>0.431</td>\n",
    "  <td>0.471</td>\n",
    "  <td>0.528</td>\n",
    "  <td>0.575</td>\n",
    "  <td>0.655</td>\n",
    "</tr><tr><td>Morgan0 (counts)</td><td>Tanimoto</td>\n",
    "  <td>0.429</td>\n",
    "  <td>0.471</td>\n",
    "  <td>0.525</td>\n",
    "  <td>0.568</td>\n",
    "  <td>0.651</td>\n",
    "</tr><tr><td>Morgan1 (counts)</td><td>Tanimoto</td>\n",
    "  <td>0.265</td>\n",
    "  <td>0.293</td>\n",
    "  <td>0.333</td>\n",
    "  <td>0.364</td>\n",
    "  <td>0.429</td>\n",
    "</tr><tr><td>Morgan2 (counts)</td><td>Tanimoto</td>\n",
    "  <td>0.181</td>\n",
    "  <td>0.201</td>\n",
    "  <td>0.229</td>\n",
    "  <td>0.252</td>\n",
    "  <td>0.305</td>\n",
    "</tr><tr><td>Morgan3 (counts)</td><td>Tanimoto</td>\n",
    "  <td>0.141</td>\n",
    "  <td>0.156</td>\n",
    "  <td>0.178</td>\n",
    "  <td>0.196</td>\n",
    "  <td>0.238</td>\n",
    "</tr><tr><td>Morgan0 (bits)</td><td>Tanimoto</td>\n",
    "  <td>0.435</td>\n",
    "  <td>0.475</td>\n",
    "  <td>0.529</td>\n",
    "  <td>0.571</td>\n",
    "  <td>0.656</td>\n",
    "</tr><tr><td>Morgan1 (bits)</td><td>Tanimoto</td>\n",
    "  <td>0.273</td>\n",
    "  <td>0.301</td>\n",
    "  <td>0.341</td>\n",
    "  <td>0.371</td>\n",
    "  <td>0.434</td>\n",
    "</tr><tr><td>Morgan2 (bits)</td><td>Tanimoto</td>\n",
    "  <td>0.197</td>\n",
    "  <td>0.217</td>\n",
    "  <td>0.246</td>\n",
    "  <td>0.269</td>\n",
    "  <td>0.322</td>\n",
    "</tr><tr><td>Morgan3 (bits)</td><td>Tanimoto</td>\n",
    "  <td>0.165</td>\n",
    "  <td>0.181</td>\n",
    "  <td>0.203</td>\n",
    "  <td>0.222</td>\n",
    "  <td>0.264</td>\n",
    "</tr><tr><td>FeatMorgan0 (counts)</td><td>Tanimoto</td>\n",
    "  <td>0.583</td>\n",
    "  <td>0.630</td>\n",
    "  <td>0.690</td>\n",
    "  <td>0.737</td>\n",
    "  <td>0.818</td>\n",
    "</tr><tr><td>FeatMorgan1 (counts)</td><td>Tanimoto</td>\n",
    "  <td>0.390</td>\n",
    "  <td>0.425</td>\n",
    "  <td>0.474</td>\n",
    "  <td>0.511</td>\n",
    "  <td>0.581</td>\n",
    "</tr><tr><td>FeatMorgan2 (counts)</td><td>Tanimoto</td>\n",
    "  <td>0.272</td>\n",
    "  <td>0.298</td>\n",
    "  <td>0.333</td>\n",
    "  <td>0.364</td>\n",
    "  <td>0.424</td>\n",
    "</tr><tr><td>FeatMorgan3 (counts)</td><td>Tanimoto</td>\n",
    "  <td>0.209</td>\n",
    "  <td>0.228</td>\n",
    "  <td>0.256</td>\n",
    "  <td>0.279</td>\n",
    "  <td>0.328</td>\n",
    "</tr><tr><td>FeatMorgan0 (bits)</td><td>Tanimoto</td>\n",
    "  <td>0.583</td>\n",
    "  <td>0.630</td>\n",
    "  <td>0.690</td>\n",
    "  <td>0.737</td>\n",
    "  <td>0.818</td>\n",
    "</tr><tr><td>FeatMorgan1 (bits)</td><td>Tanimoto</td>\n",
    "  <td>0.395</td>\n",
    "  <td>0.429</td>\n",
    "  <td>0.477</td>\n",
    "  <td>0.514</td>\n",
    "  <td>0.585</td>\n",
    "</tr><tr><td>FeatMorgan2 (bits)</td><td>Tanimoto</td>\n",
    "  <td>0.284</td>\n",
    "  <td>0.310</td>\n",
    "  <td>0.347</td>\n",
    "  <td>0.376</td>\n",
    "  <td>0.434</td>\n",
    "</tr><tr><td>FeatMorgan3 (bits)</td><td>Tanimoto</td>\n",
    "  <td>0.228</td>\n",
    "  <td>0.248</td>\n",
    "  <td>0.276</td>\n",
    "  <td>0.299</td>\n",
    "  <td>0.349</td>\n",
    "</tr><tr><td>RDKit 4 (bits)</td><td>Tanimoto</td>\n",
    "  <td>0.209</td>\n",
    "  <td>0.239</td>\n",
    "  <td>0.285</td>\n",
    "  <td>0.325</td>\n",
    "  <td>0.426</td>\n",
    "</tr><tr><td>RDKit 5 (bits)</td><td>Tanimoto</td>\n",
    "  <td>0.197</td>\n",
    "  <td>0.219</td>\n",
    "  <td>0.253</td>\n",
    "  <td>0.287</td>\n",
    "  <td>0.368</td>\n",
    "</tr><tr><td>RDKit 6 (bits)</td><td>Tanimoto</td>\n",
    "  <td>0.230</td>\n",
    "  <td>0.250</td>\n",
    "  <td>0.280</td>\n",
    "  <td>0.308</td>\n",
    "  <td>0.369</td>\n",
    "</tr><tr><td>RDKit 7 (bits)</td><td>Tanimoto</td>\n",
    "  <td>0.313</td>\n",
    "  <td>0.346</td>\n",
    "  <td>0.389</td>\n",
    "  <td>0.429</td>\n",
    "  <td>0.507</td>\n",
    "</tr><tr><td>linear RDKit 4 (bits)</td><td>Tanimoto</td>\n",
    "  <td>0.225</td>\n",
    "  <td>0.258</td>\n",
    "  <td>0.309</td>\n",
    "  <td>0.354</td>\n",
    "  <td>0.462</td>\n",
    "</tr><tr><td>linear RDKit 5 (bits)</td><td>Tanimoto</td>\n",
    "  <td>0.198</td>\n",
    "  <td>0.225</td>\n",
    "  <td>0.269</td>\n",
    "  <td>0.309</td>\n",
    "  <td>0.404</td>\n",
    "</tr><tr><td>linear RDKit 6 (bits)</td><td>Tanimoto</td>\n",
    "  <td>0.187</td>\n",
    "  <td>0.210</td>\n",
    "  <td>0.246</td>\n",
    "  <td>0.282</td>\n",
    "  <td>0.365</td>\n",
    "</tr><tr><td>linear RDKit 7 (bits)</td><td>Tanimoto</td>\n",
    "  <td>0.182</td>\n",
    "  <td>0.203</td>\n",
    "  <td>0.234</td>\n",
    "  <td>0.264</td>\n",
    "  <td>0.337</td>\n",
    "</tr><tr><td>Atom Pairs (counts)</td><td>Tanimoto</td>\n",
    "  <td>0.180</td>\n",
    "  <td>0.204</td>\n",
    "  <td>0.237</td>\n",
    "  <td>0.265</td>\n",
    "  <td>0.325</td>\n",
    "</tr><tr><td>Torsions (counts)</td><td>Tanimoto</td>\n",
    "  <td>0.107</td>\n",
    "  <td>0.130</td>\n",
    "  <td>0.165</td>\n",
    "  <td>0.194</td>\n",
    "  <td>0.266</td>\n",
    "</tr><tr><td>Atom Pairs (bits)</td><td>Tanimoto</td>\n",
    "  <td>0.275</td>\n",
    "  <td>0.301</td>\n",
    "  <td>0.335</td>\n",
    "  <td>0.363</td>\n",
    "  <td>0.415</td>\n",
    "</tr><tr><td>Torsions (bits)</td><td>Tanimoto</td>\n",
    "  <td>0.133</td>\n",
    "  <td>0.155</td>\n",
    "  <td>0.188</td>\n",
    "  <td>0.219</td>\n",
    "  <td>0.288</td>\n",
    "</tr><tr><td>Avalon 512 (bits)</td><td>Tanimoto</td>\n",
    "  <td>0.369</td>\n",
    "  <td>0.407</td>\n",
    "  <td>0.461</td>\n",
    "  <td>0.505</td>\n",
    "  <td>0.575</td>\n",
    "</tr><tr><td>Avalon 1024 (bits)</td><td>Tanimoto</td>\n",
    "  <td>0.269</td>\n",
    "  <td>0.297</td>\n",
    "  <td>0.340</td>\n",
    "  <td>0.375</td>\n",
    "  <td>0.449</td>\n",
    "</tr><tr><td>Avalon 512 (counts)</td><td>Tanimoto</td>\n",
    "  <td>0.300</td>\n",
    "  <td>0.333</td>\n",
    "  <td>0.379</td>\n",
    "  <td>0.418</td>\n",
    "  <td>0.491</td>\n",
    "</tr><tr><td>Avalon 1024 (counts)</td><td>Tanimoto</td>\n",
    "  <td>0.267</td>\n",
    "  <td>0.299</td>\n",
    "  <td>0.344</td>\n",
    "  <td>0.384</td>\n",
    "  <td>0.462</td>\n",
    "</tr>\n",
    "</table>\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "2021.03.1\n",
      "Fri May 21 05:05:20 2021\n",
      "Populating the interactive namespace from numpy and matplotlib\n"
     ]
    },
    {
     "name": "stderr",
     "output_type": "stream",
     "text": [
      "/home/glandrum/miniconda3/envs/rdkit_blog/lib/python3.9/site-packages/IPython/core/magics/pylab.py:159: UserWarning: pylab import has clobbered these variables: ['random']\n",
      "`%matplotlib` prevents importing * from pylab and numpy\n",
      "  warn(\"pylab import has clobbered these variables: %s\"  % clobbered +\n"
     ]
    }
   ],
   "source": [
    "from rdkit import Chem\n",
    "from rdkit.Chem import rdMolDescriptors\n",
    "from rdkit.Avalon import pyAvalonTools\n",
    "from rdkit.Chem import Draw\n",
    "from rdkit.Chem.Draw import IPythonConsole\n",
    "from rdkit import rdBase\n",
    "from rdkit import DataStructs\n",
    "from collections import defaultdict\n",
    "import pickle,random,gzip\n",
    "print(rdBase.rdkitVersion)\n",
    "import time\n",
    "print(time.asctime())\n",
    "%pylab inline"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Read in the data\n",
    "\n",
    "We're using the set of 25K reference pairs generated in an earlier post: http://rdkit.blogspot.ch/2013/10/building-similarity-comparison-set-goal.html\n",
    "\n",
    "As a quick reminder: these are pairs of molecules taken from ChEMBL with MW<600 and a count-based MFP0 similarity of at least 0.7 to each other."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "ind = [x.split() for x in gzip.open('../data/chembl16_25K.pairs.txt.gz')]\n",
    "ms1 = []\n",
    "ms2 = []\n",
    "for i,row in enumerate(ind):\n",
    "    m1 = Chem.MolFromSmiles(row[1])\n",
    "    ms1.append((row[0],m1))\n",
    "    m2 = Chem.MolFromSmiles(row[3])\n",
    "    ms2.append((row[2],m2))\n",
    "    \n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Those pairs are related to each other, but we want random pairs, so shuffle the second list:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [],
   "source": [
    "random.seed(23)\n",
    "random.shuffle(ms2)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [],
   "source": [
    "try:\n",
    "    import ipyparallel as ipp\n",
    "    rc = ipp.Client()\n",
    "    dview = rc[:]\n",
    "    dview.execute('from rdkit import Chem')\n",
    "    dview.execute('from rdkit import Descriptors')\n",
    "    dview.execute('from rdkit.Chem import rdMolDescriptors')\n",
    "    dview.execute('from rdkit.Avalon import pyAvalonTools')\n",
    "except:\n",
    "    print(\"could not use ipyparallel\")\n",
    "    dview = None\n",
    "\n",
    "results_accum = dict()\n",
    "def compareFPs(ms1,ms2,fpfn,fpName):\n",
    "    if dview is not None:\n",
    "        fps = dview.map_sync(lambda x:fpfn(x[1]),ms1)\n",
    "        fp2s = dview.map_sync(lambda x:fpfn(x[1]),ms2)\n",
    "    else:\n",
    "        fps = [fpfn(x[1]) for x in ms1]\n",
    "        fp2s = [fpfn(x[1]) for x in ms2]\n",
    "    sims = [DataStructs.TanimotoSimilarity(x,y) for x,y in zip(fps,fp2s)]\n",
    "    sl = sorted(sims)\n",
    "    np = len(sl)\n",
    "    with open('fp_results.txt','a+') as outf:\n",
    "        outf.write(f'<tr><td>{fpName}</td><td>Tanimoto</td>\\n')\n",
    "        accum = {}\n",
    "        for bin in (.7,.8,.9,.95,.99):\n",
    "            simv = sl[int(bin*np)]\n",
    "            print( bin,simv)\n",
    "            outf.write(f'  <td>{simv:.3f}</td>\\n')\n",
    "            accum[bin] = simv\n",
    "        outf.write('</tr>')\n",
    "        results_accum[fpName] = accum\n",
    "    hist(sims,bins=20)\n",
    "    xlabel(fpName)\n",
    "    "
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# MACCS"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.4305555555555556\n",
      "0.8 0.47058823529411764\n",
      "0.9 0.5283018867924528\n",
      "0.95 0.575\n",
      "0.99 0.6551724137931034\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAX0AAAEGCAYAAACJnEVTAAAAOXRFWHRTb2Z0d2FyZQBNYXRwbG90bGliIHZlcnNpb24zLjMuMiwgaHR0cHM6Ly9tYXRwbG90bGliLm9yZy8vihELAAAACXBIWXMAAAsTAAALEwEAmpwYAAAU1UlEQVR4nO3dfbCc5Xnf8e8vgAk2YEMRRJZwpNjKJMDE2CgKjfuCQ1IUqEcwtSeibWASZhQzuGPPxJ2A23FoXU2UGTtumQYyJKZAJzWjqe2iGnBDSVLXDSAOjECIl6BYChyjQcemDeAkxBJX/9hHYX1Y6ex527Po/n5mdvbZa+9n99pF/M5z7n32PqkqJElt+IGlbkCSNDqGviQ1xNCXpIYY+pLUEENfkhpy7FI3MJPTTjutVq1atdRtSNKbysMPP/ztqlo2vT72ob9q1SomJiaWug1JelNJ8ueD6k7vSFJDDH1JaoihL0kNMfQlqSGGviQ1xNCXpIYY+pLUEENfkhpi6EtSQ8b+G7nSTFZde9ec99275ZIF7EQaf4a+muYPDLXG6R1JaoihL0kNMfQlqSGGviQ1xNCXpIYY+pLUEENfkhoyY+gn+cEk25M8mmRXkn/T1U9Ncm+SZ7rrU/r2uS7J7iRPJ7mor35ekp3dfTckyeK8LEnSIMMc6b8K/ExVvRc4F1if5HzgWuC+qloD3NfdJslZwEbgbGA9cGOSY7rHugnYBKzpLusX7qVIkmYyY+hXzyvdzeO6SwEbgNu6+m3Apd32BuCOqnq1qvYAu4F1SZYDJ1fV/VVVwO19+0iSRmCoOf0kxyTZAewH7q2qB4EzqmofQHd9ejd8BfBc3+6TXW1Ftz29Puj5NiWZSDIxNTU1i5cjSTqSoUK/qg5W1bnASnpH7eccYfigefo6Qn3Q891cVWurau2yZcuGaVGSNIRZnb1TVf8P+GN6c/EvdFM2dNf7u2GTwJl9u60Enu/qKwfUJUkjMszZO8uSvKPbPgH4WeApYBtwZTfsSuDObnsbsDHJ8UlW0/vAdns3BfRykvO7s3au6NtHkjQCwyytvBy4rTsD5weArVX11ST3A1uTXAU8C3wEoKp2JdkKPAEcAK6pqoPdY10N3AqcANzTXSRJIzJj6FfVY8D7BtS/A1x4mH02A5sH1CeAI30eoAbNZ017SbPjN3IlqSGGviQ1xNCXpIYY+pLUEENfkhpi6EtSQwx9SWqIoS9JDTH0Jakhhr4kNcTQl6SGDLPgmqQB5rNm0N4tlyxgJ9LwPNKXpIYY+pLUEENfkhpi6EtSQwx9SWqIoS9JDTH0Jakhhr4kNcTQl6SGGPqS1BBDX5IaYuhLUkNmDP0kZyb5oyRPJtmV5ONd/fok30qyo7tc3LfPdUl2J3k6yUV99fOS7OzuuyFJFudlSZIGGWaVzQPAr1bVI0lOAh5Ocm933+er6rP9g5OcBWwEzgbeCfzPJD9aVQeBm4BNwAPA3cB64J6FeSmSpJnMeKRfVfuq6pFu+2XgSWDFEXbZANxRVa9W1R5gN7AuyXLg5Kq6v6oKuB24dL4vQJI0vFnN6SdZBbwPeLArfSzJY0luSXJKV1sBPNe322RXW9FtT68Pep5NSSaSTExNTc2mRUnSEQwd+klOBL4EfKKqXqI3VfNu4FxgH/C5Q0MH7F5HqL+xWHVzVa2tqrXLli0btkVJ0gyGCv0kx9EL/N+vqi8DVNULVXWwql4DfhdY1w2fBM7s230l8HxXXzmgLkkakWHO3gnwBeDJqvqtvvryvmGXAY9329uAjUmOT7IaWANsr6p9wMtJzu8e8wrgzgV6HZKkIQxz9s4HgF8EdibZ0dU+BVye5Fx6UzR7gV8BqKpdSbYCT9A78+ea7swdgKuBW4ET6J2145k7R4n5/L1YSaMzY+hX1TcYPB9/9xH22QxsHlCfAM6ZTYOSpIXjN3IlqSGGviQ1xNCXpIYY+pLUEENfkhpi6EtSQ4Y5T1/SApvv9xr2brlkgTpRazzSl6SGGPqS1BBDX5IaYuhLUkMMfUlqiKEvSQ0x9CWpIYa+JDXE0Jekhhj6ktQQQ1+SGmLoS1JDDH1JaoihL0kNMfQlqSGGviQ1ZMbQT3Jmkj9K8mSSXUk+3tVPTXJvkme661P69rkuye4kTye5qK9+XpKd3X03JMnivCxJ0iDDHOkfAH61qn4cOB+4JslZwLXAfVW1Brivu01330bgbGA9cGOSY7rHugnYBKzpLusX8LVIkmYwY+hX1b6qeqTbfhl4ElgBbABu64bdBlzabW8A7qiqV6tqD7AbWJdkOXByVd1fVQXc3rePJGkEZjWnn2QV8D7gQeCMqtoHvR8MwOndsBXAc327TXa1Fd329Pqg59mUZCLJxNTU1GxalCQdwdChn+RE4EvAJ6rqpSMNHVCrI9TfWKy6uarWVtXaZcuWDduiJGkGQ4V+kuPoBf7vV9WXu/IL3ZQN3fX+rj4JnNm3+0rg+a6+ckBdkjQiw5y9E+ALwJNV9Vt9d20Druy2rwTu7KtvTHJ8ktX0PrDd3k0BvZzk/O4xr+jbR5I0AscOMeYDwC8CO5Ps6GqfArYAW5NcBTwLfASgqnYl2Qo8Qe/Mn2uq6mC339XArcAJwD3dRZI0IjOGflV9g8Hz8QAXHmafzcDmAfUJ4JzZNChJWjh+I1eSGmLoS1JDDH1JaoihL0kNGebsHTVi1bV3LXULkhaZR/qS1BBDX5IaYuhLUkMMfUlqiKEvSQ0x9CWpIYa+JDXE0Jekhhj6ktQQQ1+SGmLoS1JDXHtHehOazzpJe7dcsoCd6M3GI31JaoihL0kNMfQlqSGGviQ1xNCXpIYY+pLUkBlDP8ktSfYnebyvdn2SbyXZ0V0u7rvvuiS7kzyd5KK++nlJdnb33ZAkC/9yJElHMsyR/q3A+gH1z1fVud3lboAkZwEbgbO7fW5Mckw3/iZgE7Cmuwx6TEnSIpox9Kvq68CLQz7eBuCOqnq1qvYAu4F1SZYDJ1fV/VVVwO3ApXPsWZI0R/OZ0/9Ykse66Z9TutoK4Lm+MZNdbUW3Pb0uSRqhuYb+TcC7gXOBfcDnuvqgefo6Qn2gJJuSTCSZmJqammOLkqTp5hT6VfVCVR2sqteA3wXWdXdNAmf2DV0JPN/VVw6oH+7xb66qtVW1dtmyZXNpUZI0wJxCv5ujP+Qy4NCZPduAjUmOT7Ka3ge226tqH/BykvO7s3auAO6cR9+SpDmYcZXNJF8ELgBOSzIJ/DpwQZJz6U3R7AV+BaCqdiXZCjwBHACuqaqD3UNdTe9MoBOAe7qLJGmEZgz9qrp8QPkLRxi/Gdg8oD4BnDOr7iRJC8pv5EpSQwx9SWqIoS9JDTH0Jakhhr4kNcTQl6SGGPqS1BBDX5IaYuhLUkMMfUlqiKEvSQ0x9CWpIYa+JDXE0Jekhhj6ktQQQ1+SGmLoS1JDZvzLWXpzWXXtXUvdgsbcfP6N7N1yyQJ2oqXgkb4kNcTQl6SGGPqS1BBDX5IaYuhLUkMMfUlqyIyhn+SWJPuTPN5XOzXJvUme6a5P6bvvuiS7kzyd5KK++nlJdnb33ZAkC/9yJElHMsyR/q3A+mm1a4H7qmoNcF93myRnARuBs7t9bkxyTLfPTcAmYE13mf6YkqRFNmPoV9XXgRenlTcAt3XbtwGX9tXvqKpXq2oPsBtYl2Q5cHJV3V9VBdzet48kaUTmOqd/RlXtA+iuT+/qK4Dn+sZNdrUV3fb0+kBJNiWZSDIxNTU1xxYlSdMt9Ae5g+bp6wj1garq5qpaW1Vrly1btmDNSVLr5hr6L3RTNnTX+7v6JHBm37iVwPNdfeWAuiRphOYa+tuAK7vtK4E7++obkxyfZDW9D2y3d1NALyc5vztr54q+fSRJIzLjKptJvghcAJyWZBL4dWALsDXJVcCzwEcAqmpXkq3AE8AB4JqqOtg91NX0zgQ6Abinu0iSRmjG0K+qyw9z14WHGb8Z2DygPgGcM6vuJEkLym/kSlJDDH1JaoihL0kNMfQlqSGGviQ1xNCXpIYY+pLUEENfkhpi6EtSQwx9SWqIoS9JDZlx7R1JOmTVtXfNed+9Wy5ZwE40Vx7pS1JDDH1JaoihL0kNMfQlqSGGviQ1xLN3xtB8zpCQpCPxSF+SGmLoS1JDDH1JaoihL0kNMfQlqSHzCv0ke5PsTLIjyURXOzXJvUme6a5P6Rt/XZLdSZ5OctF8m5ckzc5CHOl/sKrOraq13e1rgfuqag1wX3ebJGcBG4GzgfXAjUmOWYDnlyQNaTGmdzYAt3XbtwGX9tXvqKpXq2oPsBtYtwjPL0k6jPmGfgF/kOThJJu62hlVtQ+guz69q68Anuvbd7KrvUGSTUkmkkxMTU3Ns0VJ0iHz/UbuB6rq+SSnA/cmeeoIYzOgVoMGVtXNwM0Aa9euHThGkjR78zrSr6rnu+v9wFfoTde8kGQ5QHe9vxs+CZzZt/tK4Pn5PL8kaXbmHPpJ3pbkpEPbwD8CHge2AVd2w64E7uy2twEbkxyfZDWwBtg+1+eXJM3efKZ3zgC+kuTQ4/yXqvpakoeArUmuAp4FPgJQVbuSbAWeAA4A11TVwXl1L0malTmHflV9E3jvgPp3gAsPs89mYPNcn1OSND9+I1eSGmLoS1JD/CMqkkZiPn8caO+WSxawk7Z5pC9JDTH0Jakhhr4kNcTQl6SGGPqS1BBDX5IaYuhLUkM8T38RzOd8ZElaTB7pS1JDDH1JaoihL0kNcU5f0tib7+dkrt3zOo/0Jakhhr4kNcTQl6SGGPqS1BBDX5IaYuhLUkMMfUlqiOfpH4br50g6Ghn6ko56/lH21418eifJ+iRPJ9md5NpRP78ktWykR/pJjgF+G/g5YBJ4KMm2qnpilH1I0rCOtt8SRj29sw7YXVXfBEhyB7ABWJTQd15e0lIaxx8Yow79FcBzfbcngZ+aPijJJmBTd/OVJE/P8flOA749x30Xyzj2BPY1G+PYE4xnX+PYE4xnX9/XU35z3o/3w4OKow79DKjVGwpVNwM3z/vJkomqWjvfx1lI49gT2NdsjGNPMJ59jWNPMJ59jaqnUX+QOwmc2Xd7JfD8iHuQpGaNOvQfAtYkWZ3kLcBGYNuIe5CkZo10eqeqDiT5GPA/gGOAW6pq1yI+5byniBbBOPYE9jUb49gTjGdf49gTjGdfI+kpVW+YUpckHaVce0eSGmLoS1JDjorQn2lph/Tc0N3/WJL3j0FPP5bk/iSvJvnkYvczi77+WfcePZbkT5K8dwx62tD1syPJRJK/t9g9DdNX37ifTHIwyYeXuqckFyT5i+692pHk04vd0zB99fW2I8muJP9rqXtK8i/73qfHu/+Gp45BX29P8t+TPNq9V7+0oA1U1Zv6Qu8D4T8DfgR4C/AocNa0MRcD99D7nsD5wINj0NPpwE8Cm4FPjtF79dPAKd32z4/Je3Uir3/+9BPAU+PwXvWN+0PgbuDDS90TcAHw1VH8e5plX++g9837d3W3T1/qnqaN/xDwh2PyXn0K+M1uexnwIvCWherhaDjS/9ulHarqb4BDSzv02wDcXj0PAO9Isnwpe6qq/VX1EPC9RexjLn39SVX93+7mA/S+S7HUPb1S3f8BwNsY8IW+peir8y+ALwH7x6inURumr38KfLmqnoXev/8x6Knf5cAXF7mnYfsq4KQkoXfA8yJwYKEaOBpCf9DSDivmMGbUPS2F2fZ1Fb3fkBbTUD0luSzJU8BdwC8vck9D9ZVkBXAZ8Dsj6Geonjp/t5sauCfJ2WPS148CpyT54yQPJ7liDHoCIMlbgfX0fngvtmH6+o/Aj9P74upO4ONV9dpCNXA0rKc/zNIOQy3/sIBG/XzDGrqvJB+kF/qLPX8+7NIcXwG+kuQfAJ8BfnYM+vr3wK9V1cHeQdmiG6anR4AfrqpXklwM/DdgzRj0dSxwHnAhcAJwf5IHqupPl7CnQz4E/J+qenGReuk3TF8XATuAnwHeDdyb5H9X1UsL0cDRcKQ/zNIOo17+YVyXmxiqryQ/AfwesKGqvjMOPR1SVV8H3p3ktDHoay1wR5K9wIeBG5NcupQ9VdVLVfVKt303cNyYvFeTwNeq6rtV9W3g68BiniQwm39XGxnN1A4M19cv0ZsKq6raDewBfmzBOljsDy5G8MHIscA3gdW8/sHI2dPGXML3f5C7fal76ht7PaP7IHeY9+pdwG7gp8eop/fw+ge57we+dej2OPw37MbfyuJ/kDvMe/VDfe/VOuDZcXiv6E1X3NeNfSvwOHDOUv/3A95Ob878bYv5Hs3yvboJuL7bPqP7937aQvXwpp/eqcMs7ZDko939v0PvzIqL6YXZX9L7SbqkPSX5IWACOBl4Lckn6H2KvyC/ws21L+DTwN+hd9QKcKAWceW/IXv6J8AVSb4H/BXwC9X9H7HEfY3UkD19GLg6yQF679XGcXivqurJJF8DHgNeA36vqh5fyp66oZcBf1BV312sXubQ12eAW5PspHeg+mvV++1oQbgMgyQ15GiY05ckDcnQl6SGGPqS1BBDX5IaYuhLUkMMfTUpSSX5z323j00yleSr08bdmeT+Aft/MslT3eqMjx5aViDJcUm2JHmmu297kp/v7vvlJDu7FUMfTzIO6+aoMW/68/SlOfoucE6SE6rqr4Cfo/clmL+V5B30vgz2SpLVVbWnq3+0G7+uql5K8nbg0m63zwDL6X3x6NUkZwD/MMlK4F8B76+qv0hyIr0VFKWR8jx9NSnJK8ANwCNV9V+T3A7sAv5+Vf3jbsxV9NaLeQH4m6r6ja7+LPDBqvqzaY/5VnqLaa2e/iW79P6Gwy3AeVV1cHFfnXR4Tu+oZXcAG5P8IL11+h+cdv+h5Xa/2G2T5CTgpOmB33kP8OxhvlX9KL0fHnuS/KckH1qg1yDNiqGvZlXVY8AqeoF+d/993bTMe4BvVG8lyANJzqH3tfhZ/3rcHd2vp7dMwp8Cn09y/Xz6l+bC0FfrtgGf5Y2rLP4CcAq9I/O99H44bOyO4r+b5EcGPNZu4F3dbwNvUD3bu2mijfTWFJJGytBX624B/m1V7ZxWvxxYX1WrqmoVvbn9jd19vwH8dpKTAZKcnGRTVf0l8AXghiRv6e5bnuSfJ3lnvv9vM58L/PmivSrpMDx7R02rqkngP/TXkqyit8T0A33j9iR5KclP0Vv69kTgoW7lz+8Bn+uG/mvg3wFPJPlremcJfRo4DvhskncCfw1MAR9dxJcmDeTZO5LUEKd3JKkhhr4kNcTQl6SGGPqS1BBDX5IaYuhLUkMMfUlqyP8HKnyfrUZIVj0AAAAASUVORK5CYII=\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:rdMolDescriptors.GetMACCSKeysFingerprint(x),\"MACCS\")\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Morgan FPs"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## count based"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.42857142857142855\n",
      "0.8 0.47058823529411764\n",
      "0.9 0.525\n",
      "0.95 0.5675675675675675\n",
      "0.99 0.6511627906976745\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:rdMolDescriptors.GetMorganFingerprint(x,0),\"Morgan0 (counts)\")\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.2653061224489796\n",
      "0.8 0.2926829268292683\n",
      "0.9 0.3333333333333333\n",
      "0.95 0.36363636363636365\n",
      "0.99 0.42857142857142855\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:rdMolDescriptors.GetMorganFingerprint(x,1),\"Morgan1 (counts)\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.18110236220472442\n",
      "0.8 0.20125786163522014\n",
      "0.9 0.22916666666666666\n",
      "0.95 0.2523364485981308\n",
      "0.99 0.304635761589404\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:rdMolDescriptors.GetMorganFingerprint(x,2),\"Morgan2 (counts)\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.140625\n",
      "0.8 0.1557377049180328\n",
      "0.9 0.17751479289940827\n",
      "0.95 0.19607843137254902\n",
      "0.99 0.23841059602649006\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:rdMolDescriptors.GetMorganFingerprint(x,3),\"Morgan3 (counts)\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## bit-vector based"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.43478260869565216\n",
      "0.8 0.475\n",
      "0.9 0.5294117647058824\n",
      "0.95 0.5714285714285714\n",
      "0.99 0.65625\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:rdMolDescriptors.GetHashedMorganFingerprint(x,0,1024),\"Morgan0 (bits)\")\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.2727272727272727\n",
      "0.8 0.30120481927710846\n",
      "0.9 0.34065934065934067\n",
      "0.95 0.37142857142857144\n",
      "0.99 0.4342105263157895\n"
     ]
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:rdMolDescriptors.GetHashedMorganFingerprint(x,1,1024),\"Morgan1 (bits)\")\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.19708029197080293\n",
      "0.8 0.2169811320754717\n",
      "0.9 0.24603174603174602\n",
      "0.95 0.2689655172413793\n",
      "0.99 0.3217391304347826\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:rdMolDescriptors.GetHashedMorganFingerprint(x,2,1024),\"Morgan2 (bits)\")\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.16477272727272727\n",
      "0.8 0.18072289156626506\n",
      "0.9 0.20261437908496732\n",
      "0.95 0.2222222222222222\n",
      "0.99 0.26356589147286824\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:rdMolDescriptors.GetHashedMorganFingerprint(x,3,1024),\"Morgan3 (bits)\")\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# FeatMorgan"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## count based"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.5833333333333334\n",
      "0.8 0.6296296296296297\n",
      "0.9 0.6896551724137931\n",
      "0.95 0.7368421052631579\n",
      "0.99 0.8181818181818182\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:rdMolDescriptors.GetMorganFingerprint(x,0,useFeatures=True),\"FeatMorgan0 (counts)\")\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.3902439024390244\n",
      "0.8 0.42528735632183906\n",
      "0.9 0.47368421052631576\n",
      "0.95 0.5106382978723404\n",
      "0.99 0.5813953488372093\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:rdMolDescriptors.GetMorganFingerprint(x,1,useFeatures=True),\"FeatMorgan1 (counts)\")\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.272\n",
      "0.8 0.29770992366412213\n",
      "0.9 0.3333333333333333\n",
      "0.95 0.36363636363636365\n",
      "0.99 0.424\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:rdMolDescriptors.GetMorganFingerprint(x,2,useFeatures=True),\"FeatMorgan2 (counts)\")\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.2087378640776699\n",
      "0.8 0.22818791946308725\n",
      "0.9 0.2558139534883721\n",
      "0.95 0.2785714285714286\n",
      "0.99 0.3275862068965517\n"
     ]
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:rdMolDescriptors.GetMorganFingerprint(x,3,useFeatures=True),\"FeatMorgan3 (counts)\")\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## bit vectors"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.5833333333333334\n",
      "0.8 0.6296296296296297\n",
      "0.9 0.6896551724137931\n",
      "0.95 0.7368421052631579\n",
      "0.99 0.8181818181818182\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:rdMolDescriptors.GetHashedMorganFingerprint(x,0,1024,useFeatures=True),\"FeatMorgan0 (bits)\")\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.39473684210526316\n",
      "0.8 0.42857142857142855\n",
      "0.9 0.4772727272727273\n",
      "0.95 0.5142857142857142\n",
      "0.99 0.5849056603773585\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:rdMolDescriptors.GetHashedMorganFingerprint(x,1,1024,useFeatures=True),\"FeatMorgan1 (bits)\")\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.28368794326241137\n",
      "0.8 0.30973451327433627\n",
      "0.9 0.3469387755102041\n",
      "0.95 0.37606837606837606\n",
      "0.99 0.43434343434343436\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:rdMolDescriptors.GetHashedMorganFingerprint(x,2,1024,useFeatures=True),\"FeatMorgan2 (bits)\")\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.22807017543859648\n",
      "0.8 0.24770642201834864\n",
      "0.9 0.27564102564102566\n",
      "0.95 0.29901960784313725\n",
      "0.99 0.3488372093023256\n"
     ]
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:rdMolDescriptors.GetHashedMorganFingerprint(x,3,1024,useFeatures=True),\"FeatMorgan3 (bits)\")\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# RDKit"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Branched (default)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.2094017094017094\n",
      "0.8 0.23863636363636365\n",
      "0.9 0.2849462365591398\n",
      "0.95 0.3254237288135593\n",
      "0.99 0.4258373205741627\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:Chem.RDKFingerprint(x,maxPath=4),\"RDKit 4 (bits)\")\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 23,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.19672131147540983\n",
      "0.8 0.21875\n",
      "0.9 0.2534562211981567\n",
      "0.95 0.28735632183908044\n",
      "0.99 0.3682170542635659\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:Chem.RDKFingerprint(x,maxPath=5),\"RDKit 5 (bits)\")\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 24,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.22965641952983726\n",
      "0.8 0.2502120441051739\n",
      "0.9 0.28023598820059\n",
      "0.95 0.30818767249310025\n",
      "0.99 0.3686382393397524\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:Chem.RDKFingerprint(x,maxPath=6),\"RDKit 6 (bits)\")\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.3130372492836676\n",
      "0.8 0.34558303886925795\n",
      "0.9 0.38909541511771994\n",
      "0.95 0.4286600496277916\n",
      "0.99 0.5068903535050928\n"
     ]
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:Chem.RDKFingerprint(x,maxPath=7),\"RDKit 7 (bits)\")\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## linear"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 26,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.22456140350877193\n",
      "0.8 0.25773195876288657\n",
      "0.9 0.30864197530864196\n",
      "0.95 0.35403726708074534\n",
      "0.99 0.46153846153846156\n"
     ]
    },
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAYEAAAEGCAYAAACD7ClEAAAAOXRFWHRTb2Z0d2FyZQBNYXRwbG90bGliIHZlcnNpb24zLjMuMiwgaHR0cHM6Ly9tYXRwbG90bGliLm9yZy8vihELAAAACXBIWXMAAAsTAAALEwEAmpwYAAAUK0lEQVR4nO3df9ClZX3f8fcnoEg0RCgL4i66NFlrgCjKSonUloAJW0m6ONGy1oSNpbMTQhtikyaLyRhnUtIl07SGSSFDNMNSHQGNCUREQ5dSjUFgschPKdtAYQPjrhoFkpQKfPvHfa0cH55nn/Psj/Oc3ev9mjlz7vs6133f33P2x+fcv66TqkKS1KfvWewCJEmLxxCQpI4ZApLUMUNAkjpmCEhSxw5c7ALmc/jhh9fy5csXuwxJ2qfccccdX6uqJfP1m/oQWL58OZs3b17sMiRpn5Lk/4zTz8NBktQxQ0CSOmYISFLHDAFJ6pghIEkdMwQkqWOGgCR1zBCQpI4ZApLUsam/Y1gLs3z99bu87MMbztyDlUjaF7gnIEkdMwQkqWOGgCR1zBCQpI4ZApLUMUNAkjpmCEhSxwwBSeqYN4tNod254UuSFsI9AUnqmCEgSR0zBCSpY4aAJHXMEJCkjhkCktQxQ0CSOmYISFLHDAFJ6pghIEkdMwQkqWOGgCR1zBCQpI4ZApLUMUNAkjpmCEhSxwwBSeqYISBJHRs7BJIckOR/JvlUmz8syY1JHmzPh470vTDJliQPJDljpP3EJHe31y5Jkj37diRJC7GQPYELgPtH5tcDm6pqBbCpzZPkWGANcBywCrg0yQFtmcuAdcCK9li1W9VLknbLWCGQZBlwJvChkebVwMY2vRE4a6T9qqp6uqoeArYAJyU5Cjikqm6pqgKuHFlGkrQIxt0T+CDwK8BzI21HVtXjAO35iNa+FHh0pN/W1ra0Tc9slyQtknlDIMlPANuq6o4x1znbcf7aSfts21yXZHOSzdu3bx9zs5KkhRpnT+AU4J8leRi4CjgtyUeAr7ZDPLTnba3/VuDokeWXAY+19mWztL9AVV1eVSurauWSJUsW8HYkSQsxbwhU1YVVtayqljOc8L2pqn4auA5Y27qtBa5t09cBa5IclOQYhhPAt7VDRk8mObldFXTOyDKSpEVw4G4suwG4Jsm5wCPAOwGq6t4k1wD3Ac8A51fVs22Z84ArgIOBG9pDkrRIFhQCVXUzcHOb/jpw+hz9LgIumqV9M3D8QouUJO0d3jEsSR0zBCSpY4aAJHXMEJCkjhkCktSx3blEVPuZ5euv3+VlH95w5h6sRNKkuCcgSR0zBCSpY4aAJHXMEJCkjhkCktQxQ0CSOmYISFLHDAFJ6pghIEkdMwQkqWOGgCR1zBCQpI4ZApLUMUNAkjpmCEhSxwwBSeqYISBJHTMEJKljhoAkdcwQkKSOGQKS1DFDQJI6ZghIUscMAUnqmCEgSR0zBCSpY4aAJHXMEJCkjhkCktSxA+frkOQlwOeAg1r/T1TVbyQ5DLgaWA48DPzzqvrrtsyFwLnAs8AvVNVnW/uJwBXAwcCngQuqqvbsW1p8y9dfv9glSNJYxtkTeBo4rapeD5wArEpyMrAe2FRVK4BNbZ4kxwJrgOOAVcClSQ5o67oMWAesaI9Ve+6tSJIWat4QqMFTbfZF7VHAamBja98InNWmVwNXVdXTVfUQsAU4KclRwCFVdUv79n/lyDKSpEUw1jmBJAckuRPYBtxYVbcCR1bV4wDt+YjWfSnw6MjiW1vb0jY9s3227a1LsjnJ5u3bty/g7UiSFmKsEKiqZ6vqBGAZw7f643fSPbOtYifts23v8qpaWVUrlyxZMk6JkqRdsKCrg6rqm8DNDMfyv9oO8dCet7VuW4GjRxZbBjzW2pfN0i5JWiTzhkCSJUle3qYPBt4KfAW4Dljbuq0Frm3T1wFrkhyU5BiGE8C3tUNGTyY5OUmAc0aWkSQtgnkvEQWOAja2K3y+B7imqj6V5BbgmiTnAo8A7wSoqnuTXAPcBzwDnF9Vz7Z1ncfzl4je0B6SpEUybwhU1V3AG2Zp/zpw+hzLXARcNEv7ZmBn5xMkSRPkHcOS1DFDQJI6ZghIUscMAUnqmCEgSR0zBCSpY4aAJHVsnJvFpHntzm8oPLzhzD1YiaSFcE9AkjpmCEhSxwwBSeqYISBJHTMEJKljhoAkdcwQkKSOGQKS1DFDQJI6ZghIUscMAUnqmCEgSR0zBCSpY4aAJHXMEJCkjhkCktQxQ0CSOmYISFLHDAFJ6pghIEkdMwQkqWOGgCR1zBCQpI4ZApLUMUNAkjpmCEhSxwwBSerYvCGQ5Ogk/z3J/UnuTXJBaz8syY1JHmzPh44sc2GSLUkeSHLGSPuJSe5ur12SJHvnbUmSxjHOnsAzwC9V1Q8BJwPnJzkWWA9sqqoVwKY2T3ttDXAcsAq4NMkBbV2XAeuAFe2xag++F0nSAs0bAlX1eFV9qU0/CdwPLAVWAxtbt43AWW16NXBVVT1dVQ8BW4CTkhwFHFJVt1RVAVeOLCNJWgQLOieQZDnwBuBW4MiqehyGoACOaN2WAo+OLLa1tS1t0zPbZ9vOuiSbk2zevn37QkqUJC3A2CGQ5GXAHwG/WFVP7KzrLG21k/YXNlZdXlUrq2rlkiVLxi1RkrRAY4VAkhcxBMBHq+qTrfmr7RAP7Xlba98KHD2y+DLgsda+bJZ2SdIiGefqoAAfBu6vqv808tJ1wNo2vRa4dqR9TZKDkhzDcAL4tnbI6MkkJ7d1njOyjCRpERw4Rp9TgJ8B7k5yZ2t7H7ABuCbJucAjwDsBqureJNcA9zFcWXR+VT3bljsPuAI4GLihPSRJi2TeEKiqP2f24/kAp8+xzEXARbO0bwaOX0iBkqS9xzuGJaljhoAkdcwQkKSOGQKS1DFDQJI6ZghIUsfGuU9A2quWr79+t5Z/eMOZe6gSqT/uCUhSxwwBSeqYISBJHTMEJKljhoAkdcwQkKSOGQKS1DFDQJI6ZghIUscMAUnqmCEgSR1z7KA57O54NpK0L3BPQJI6ZghIUscMAUnqmCEgSR0zBCSpY4aAJHXMEJCkjhkCktQxQ0CSOmYISFLHDAFJ6pghIEkdMwQkqWOGgCR1zBCQpI75ewLa5+3Obz88vOHMPViJtO+Zd08gyR8m2ZbknpG2w5LcmOTB9nzoyGsXJtmS5IEkZ4y0n5jk7vbaJUmy59+OJGkhxjkcdAWwakbbemBTVa0ANrV5khwLrAGOa8tcmuSAtsxlwDpgRXvMXKckacLmDYGq+hzwjRnNq4GNbXojcNZI+1VV9XRVPQRsAU5KchRwSFXdUlUFXDmyjCRpkezqieEjq+pxgPZ8RGtfCjw60m9ra1vapme2zyrJuiSbk2zevn37LpYoSZrPnr46aLbj/LWT9llV1eVVtbKqVi5ZsmSPFSdJ+m67GgJfbYd4aM/bWvtW4OiRfsuAx1r7slnaJUmLaFdD4DpgbZteC1w70r4myUFJjmE4AXxbO2T0ZJKT21VB54wsI0laJPPeJ5DkY8CpwOFJtgK/AWwArklyLvAI8E6Aqro3yTXAfcAzwPlV9Wxb1XkMVxodDNzQHpKkRTRvCFTVu+Z46fQ5+l8EXDRL+2bg+AVVJ0naqxw2QpI6ZghIUscMAUnqmCEgSR0zBCSpY4aAJHXMEJCkjhkCktQxQ0CSOmYISFLH/I1hdc3fJ1bv3BOQpI4ZApLUMUNAkjpmCEhSx/brE8O7c9JPknrgnoAkdcwQkKSOGQKS1DFDQJI6ZghIUscMAUnqmCEgSR3br+8TkPYmB5/T/sA9AUnqmCEgSR0zBCSpY4aAJHXMEJCkjnl1kLQIdneEW68u0p7inoAkdcwQkKSOGQKS1DHPCUj7IO9W1p7inoAkdWziewJJVgG/CxwAfKiqNky6Bqln7kVo1ERDIMkBwH8BfgzYCtye5Lqqum+SdUjaNQbI/mfSewInAVuq6i8BklwFrAYMAWk/t7v3RiyW/T28Jh0CS4FHR+a3Av9wZqck64B1bfapJA/s4vYOB762i8vubdNcG0x3fdNcG0x3fdNcG0xhfbn4O5NTV9sMM+t79TgLTToEMktbvaCh6nLg8t3eWLK5qlbu7nr2hmmuDaa7vmmuDaa7vmmuDaa7vmmuDXa9vklfHbQVOHpkfhnw2IRrkCQ1kw6B24EVSY5J8mJgDXDdhGuQJDUTPRxUVc8k+dfAZxkuEf3Dqrp3L25ytw8p7UXTXBtMd33TXBtMd33TXBtMd33TXBvsYn2pesEheUlSJ7xjWJI6ZghIUsf2ixBIsirJA0m2JFk/y+tJckl7/a4kb5yi2l6b5JYkTyf55UnVNWZt726f111J/iLJ66esvtWttjuTbE7yj6altpF+b0rybJJ3TKq2cepLcmqSb7XP7s4k75+W2kbquzPJvUn+x6RqG6e+JP9u5HO7p/35HjYltX1/kj9N8uX22b1n3pVW1T79YDjB/L+Bvw+8GPgycOyMPm8DbmC4T+Fk4NYpqu0I4E3ARcAvT9nn9mbg0Db9Tyf1uS2gvpfx/Hmt1wFfmZbaRvrdBHwaeMeUfXanAp+aVE0LrO3lDKMIvKrNHzFN9c3o/5PATdNSG/A+4OI2vQT4BvDina13f9gT+M5QFFX1/4AdQ1GMWg1cWYMvAi9PctQ01FZV26rqduDbE6hnobX9RVX9dZv9IsN9HdNU31PV/rYDL2WWGw8Xq7bm3wB/BGybUF07jFvfYhintn8BfLKqHoHh38iU1TfqXcDHJlLZeLUV8H1JwvAl6RvAMztb6f4QArMNRbF0F/rsDYu13XEstLZzGfamJmWs+pK8PclXgOuBfzkttSVZCrwd+P0J1TRq3D/bH2mHDW5IctxkShurttcAhya5OckdSc6ZUG2wgH8XSb4XWMUQ9JMwTm2/B/wQw024dwMXVNVzO1vp/vCjMuMMRTHWcBV7wWJtdxxj15bkRxlCYGLH3Bl/iJE/Bv44yT8GfhN4694ujPFq+yDwq1X17PClbKLGqe9LwKur6qkkbwP+BFixtwtjvNoOBE4ETgcOBm5J8sWq+l97uzgW9m/2J4EvVNU39mI9o8ap7QzgTuA04AeAG5N8vqqemGul+8OewDhDUSzWcBXTPEzGWLUleR3wIWB1VX19QrXBAj+7qvoc8ANJDt/bhTFebSuBq5I8DLwDuDTJWROoDcaor6qeqKqn2vSngRdN0We3FfhMVf1NVX0N+BwwqYsSFvL3bg2TOxQE49X2HoZDaVVVW4CHgNfudK2TOuGyF0+WHAj8JXAMz58sOW5GnzP57hPDt01LbSN9P8BkTwyP87m9CtgCvHlK/1x/kOdPDL8R+Ksd84td24z+VzDZE8PjfHavGPnsTgIemZbPjuFwxqbW93uBe4Djp+Wza/2+n+F4+0un7M/1MuADbfrI9m/i8J2td58/HFRzDEWR5Ofa67/PcHXG2xj+Q/tbhrScitqSvALYDBwCPJfkFxnO+M+5+zap2oD3A3+P4VsswDM1oVEUx6zvp4Bzknwb+Dvg7Gp/+6egtkUzZn3vAM5L8gzDZ7dmWj67qro/yWeAu4DnGH6B8J69Xdu49bWubwf+rKr+ZhJ1LaC23wSuSHI3w5feX61hb2pODhshSR3bH84JSJJ2kSEgSR0zBCSpY4aAJHXMEJCkjhkCWjRJnmrPr0zyiQlv+2eTbG8jQX4lyXtHXvtAkr9qrz2Y5JNJjh15/eYkK9v08tbnjCQrk1zS2k9N8uZ5atjpCKMZ3JTkkLadWS+TTPKhHfUled8Y7/2qJJO4O1j7AENAi66qHquqvTrUcpLZ7om5uqpOAE4Bfi3J6N2Y/7mqTqiqFcDVwE1JlsxY5zKGa7Z/qao+W1Wbq+oX2sunMozCOlc9BwAXt+Xn8jbgy/PdM1JV/6qq7muz84YAww1FvzJGP3XAENCiG/2W276hfzLJZ9o37N8e6ffjGX574UtJPp7kZa39/Ulub2O7X95GUNzxjf23MoxHf8Fc269hOIwtwKwjy1bV1cCfMYxuucMrWtuvV9V1bXunJvlUkuXAzwHvbXsTb5llteOMMPpu4NqR+QOTbMzwGwqfaAOYfWfPJMkG4OC2zY8meWmS69sgcfckObut5/PAW+cIRnXGENA0OgE4G/hh4OwkR7dxbX4deGtVvZHhLut/2/r/XlW9qaqOZxhw7CdG1vXyqvonVfU7c20syauAlzDcoTqXL/HdY7Bc2bb78Zkdq+phhtFDd+xNfH7G9sYdYfQU4I6R+X8AXF5VrwOeAH5+xnbXA3/XtvluhhEuH6uq17fP5jOt33MMoTfRHwnSdDIENI02VdW3qur/Mvy4yKsZxnw6FvhCkjuBta0d4EeT3NpulT8NGB0W+eqdbOfsJPcyjMfyu217c5k5guN/A35mx7fxBfogbYTRefodVlVPjsw/WlVfaNMfYf5RXe9m+MZ/cZK3VNW3Rl7bBrxyIUVr/2QIaBo9PTL9LMPAWQFubN9yT6iqY6vq3CQvAS5lGKDth4E/YPhWv8POxna5uqqOA94C/E4bx2kubwDuH5n/beBW4OO7cFhl3BFGn0ky+m905hgvOx3zpYahl09kCIP/kO/+CcmXMIwZpM4ZAtpXfBE4JckPwvCDHklew/P/4X+tnSNY8AnmqroF+K/Mcd4gyU8BP84Lhw1+L8NhmQ/vOA8x4kng++bY3jFVtbyqlgOfAH6+qv5klq4PMPyU4A6vSvIjbfpdwJ/Pssy3k7yo1f1K4G+r6iPAf2QYaXWH1wD3zlaf+mIIaJ9QVduBnwU+luQuhlB4bVV9k+Hb/90MP4xy+y5u4mLgPUl2/Me946Tug8BPA6e1GkZrKobDUkcx7BmM+lPg7Ts5MTyO6xmuMtrhfmBte/+HMVzlM9PlwF1JPspwTuW2dvjs14B/D5DkSIZzB4/vYl3ajziKqDSlMvwO9pVV9WN7eL3vBZ6oqg/vyfVq3+SegDSl2jf1P0hyyB5e9TeBjXt4ndpHuScgSR1zT0CSOmYISFLHDAFJ6pghIEkdMwQkqWP/Hw5KchCX2k4fAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:Chem.RDKFingerprint(x,maxPath=4,branchedPaths=False),\"linear RDKit 4 (bits)\")\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 27,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.19756838905775076\n",
      "0.8 0.22549019607843138\n",
      "0.9 0.2687224669603524\n",
      "0.95 0.3090909090909091\n",
      "0.99 0.40425531914893614\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:Chem.RDKFingerprint(x,maxPath=5,branchedPaths=False),\"linear RDKit 5 (bits)\")\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 28,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.18657937806873978\n",
      "0.8 0.21005917159763313\n",
      "0.9 0.24612403100775193\n",
      "0.95 0.2820069204152249\n",
      "0.99 0.36476426799007444\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:Chem.RDKFingerprint(x,maxPath=6,branchedPaths=False),\"linear RDKit 6 (bits)\")\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 29,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.18204488778054864\n",
      "0.8 0.20286085825747724\n",
      "0.9 0.23367198838896952\n",
      "0.95 0.2640625\n",
      "0.99 0.33689024390243905\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:Chem.RDKFingerprint(x,maxPath=7,branchedPaths=False),\"linear RDKit 7 (bits)\")\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Atom pairs and torsions"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## count-based"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 30,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.17993630573248406\n",
      "0.8 0.20386266094420602\n",
      "0.9 0.23671497584541062\n",
      "0.95 0.26545454545454544\n",
      "0.99 0.32547169811320753\n"
     ]
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:rdMolDescriptors.GetAtomPairFingerprint(x),\"Atom Pairs (counts)\")\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 31,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.10714285714285714\n",
      "0.8 0.13\n",
      "0.9 0.16470588235294117\n",
      "0.95 0.19387755102040816\n",
      "0.99 0.26582278481012656\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:rdMolDescriptors.GetTopologicalTorsionFingerprint(x),\"Topological Torsions (counts)\")\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## bit vectors"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 32,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.27488151658767773\n",
      "0.8 0.3008298755186722\n",
      "0.9 0.3353658536585366\n",
      "0.95 0.36342042755344417\n",
      "0.99 0.4146341463414634\n"
     ]
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:rdMolDescriptors.GetHashedAtomPairFingerprintAsBitVect(x),\"Atom Pairs (bits)\")\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 33,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.1326530612244898\n",
      "0.8 0.1553398058252427\n",
      "0.9 0.18840579710144928\n",
      "0.95 0.2191780821917808\n",
      "0.99 0.2876712328767123\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:rdMolDescriptors.GetHashedTopologicalTorsionFingerprintAsBitVect(x),\"Topological Torsions (bits)\")\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Avalon"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 34,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.3693379790940767\n",
      "0.8 0.4074074074074074\n",
      "0.9 0.46130952380952384\n",
      "0.95 0.5054347826086957\n",
      "0.99 0.5749318801089919\n"
     ]
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:pyAvalonTools.GetAvalonFP(x,512),\"Avalon 512 (bits)\")\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 35,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.26932668329177056\n",
      "0.8 0.2972972972972973\n",
      "0.9 0.3402061855670103\n",
      "0.95 0.3747016706443914\n",
      "0.99 0.4490909090909091\n"
     ]
    },
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:pyAvalonTools.GetAvalonFP(x,1024),\"Avalon 1024 (bits)\")\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Avalon Counts"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 36,
   "metadata": {
    "scrolled": true
   },
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.30028063610851263\n",
      "0.8 0.332624867162593\n",
      "0.9 0.3787951807228916\n",
      "0.95 0.4175461741424802\n",
      "0.99 0.491005291005291\n"
     ]
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:pyAvalonTools.GetAvalonCountFP(x,512),\"Avalon 512 (counts)\")\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 37,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "0.7 0.26651162790697674\n",
      "0.8 0.2988505747126437\n",
      "0.9 0.34438775510204084\n",
      "0.95 0.3844486589000271\n",
      "0.99 0.4624173180998196\n"
     ]
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<Figure size 432x288 with 1 Axes>"
      ]
     },
     "metadata": {
      "needs_background": "light"
     },
     "output_type": "display_data"
    }
   ],
   "source": [
    "compareFPs(ms1,ms2,lambda x:pyAvalonTools.GetAvalonCountFP(x,1024),\"Avalon 1024 (counts)\")\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 38,
   "metadata": {},
   "outputs": [],
   "source": [
    "pickle.dump(results_accum,open('./results/fp_thresholds_random_accum.pkl','wb+'))"
   ]
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3",
   "language": "python",
   "name": "python3"
  },
  "language_info": {
   "codemirror_mode": {
    "name": "ipython",
    "version": 3
   },
   "file_extension": ".py",
   "mimetype": "text/x-python",
   "name": "python",
   "nbconvert_exporter": "python",
   "pygments_lexer": "ipython3",
   "version": "3.9.4"
  },
  "toc": {
   "base_numbering": 1,
   "nav_menu": {},
   "number_sections": true,
   "sideBar": true,
   "skip_h1_title": false,
   "title_cell": "Table of Contents",
   "title_sidebar": "Contents",
   "toc_cell": false,
   "toc_position": {},
   "toc_section_display": true,
   "toc_window_display": false
  }
 },
 "nbformat": 4,
 "nbformat_minor": 1
}