leelasd/RecapAndBricsTutorial.ipynb

## RecapAndBricsTutorial.ipynb
{
 "metadata": {
  "name": "RECAP and BRICS"
 },
 "nbformat": 3,
 "nbformat_minor": 0,
 "worksheets": [
  {
   "cells": [
    {
     "cell_type": "markdown",
     "metadata": {},
     "source": [
      "RECAP and BRICS\n",
      "====\n",
      "\n",
      "Some references.\n",
      "\n",
      "- Lewell, X. Q., Judd, D. B., Watson, S. P. & Hann, M. M. RECAP - Retrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry. JCICS 38, 511\u2013512 (1998).\n",
      "- Degen, J., Wegscheid-Gerlach, C., Zaliani, A. & Rarey, M. On the Art of Compiling and Using \u2018Drug-Like\u2019 Chemical Fragment Spaces. ChemMedChem 3, 1503\u20131507 (2008)."
     ]
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "from rdkit import Chem\n",
      "from rdkit.Chem import AllChem\n",
      "from rdkit.Chem.Draw import IPythonConsole\n",
      "from rdkit.Chem import Draw\n",
      "from rdkit.Chem import Recap,BRICS"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 16
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "cdk2mols = [x for x in Chem.SDMolSupplier('data/cdk2.sdf') if x is not None]\n",
      "for m in cdk2mols: AllChem.Compute2DCoords(m)"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 2
    },
    {
     "cell_type": "markdown",
     "metadata": {},
     "source": [
      "BRICS\n",
      "===="
     ]
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "m1 = cdk2mols[0]\n",
      "m1"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAYAAABNcIgQAAAatElEQVR4nO3deXhU9bkH8O+QZEyG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\n",
       "prompt_number": 3,
       "text": [
        "<rdkit.Chem.rdchem.Mol at 0x10767afa0>"
       ]
      }
     ],
     "prompt_number": 3
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "pieces = BRICS.BRICSDecompose(m1)"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 4
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "pieces"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "prompt_number": 5,
       "text": [
        "set(['[4*]CC(=O)C(C)C', '[14*]c1nc(N)nc2[nH]cnc21', '[3*]O[3*]'])"
       ]
      }
     ],
     "prompt_number": 5
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "cdk2mols[20]"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAYAAABNcIgQAAAi2ElEQVR4nO3deVyU5f7/8RcgkgqK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\nQiGEEDbt/wMMyDAsAUmU6gAAAABJRU5ErkJggg==\n",
       "prompt_number": 6,
       "text": [
        "<rdkit.Chem.rdchem.Mol at 0x107fff590>"
       ]
      }
     ],
     "prompt_number": 6
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "pieces = BRICS.BRICSDecompose(cdk2mols[20])\n",
      "pieces"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "prompt_number": 7,
       "text": [
        "set(['[3*]OC',\n",
        "     '[1*]C(=O)NN(C)C',\n",
        "     '[14*]c1[nH]nc2c1C(=O)c1c-2cccc1[16*]',\n",
        "     '[5*]N[5*]',\n",
        "     '[16*]c1ccc([16*])cc1'])"
       ]
      }
     ],
     "prompt_number": 7
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "allfrags=set()\n",
      "for m in cdk2mols:\n",
      "    pieces = BRICS.BRICSDecompose(m)\n",
      "    allfrags.update(pieces)\n",
      "allfrags"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "prompt_number": 8,
       "text": [
        "set(['[4*]CC[NH3+]',\n",
        "     '[14*]c1cnc[nH]1',\n",
        "     '[16*]c1cc([16*])c2c3c(ccc2F)NC(=O)c31',\n",
        "     '[16*]c1ccc([16*])c(Cl)c1',\n",
        "     '[15*]C1CCCC1',\n",
        "     '[14*]c1ccc[nH]1',\n",
        "     '[16*]c1ccc([N+](=O)[O-])cc1',\n",
        "     '[14*]c1cc([14*])[nH]n1',\n",
        "     '[5*]N[5*]',\n",
        "     '[16*]c1ccccc1',\n",
        "     '[16*]c1ccc(S(N)(=O)=O)cc1',\n",
        "     '[15*]C1CC1',\n",
        "     '[16*]c1cnc2[nH]ncc2c1[16*]',\n",
        "     '[14*]c1nc(N)nc(N)c1N=O',\n",
        "     '[1*]C(N)=O',\n",
        "     '[14*]c1[nH]nc2c1C(=O)c1c-2cccc1[16*]',\n",
        "     '[16*]c1c(F)cc(Br)cc1F',\n",
        "     '[5*]N[CH+](=N)N',\n",
        "     '[7*]C1c2cc(S([12*])(=O)=O)ccc2NC1=O',\n",
        "     '[5*]N/C=C1\\\\C(=O)Nc2ccccc21',\n",
        "     '[4*]CC(O)C[4*]',\n",
        "     '[16*]c1cccc(Cl)c1',\n",
        "     '[1*]C(=O)NN(C)C',\n",
        "     '[5*]N1CCCC([15*])C1',\n",
        "     '[14*]c1nccs1',\n",
        "     '[14*]c1nc2c(ncn2C)c([14*])n1',\n",
        "     '[14*]c1cnco1',\n",
        "     '[4*]C(CO)C(C)C',\n",
        "     '[7*]C1c2cc([16*])ccc2NC1=O',\n",
        "     '[7*]C[8*]',\n",
        "     '[14*]c1ccccn1',\n",
        "     '[16*]c1cc(C)ccc1F',\n",
        "     '[14*]c1c(C)nc2ccccn12',\n",
        "     '[1*]C(=O)NN1CC[NH+](C)CC1',\n",
        "     '[14*]c1[nH]cc2c1CCNC2=O',\n",
        "     '[15*]C1CC[NH+](C)CC1',\n",
        "     '[9*]n1cnc2c1nc([14*])nc2[14*]',\n",
        "     '[3*]OC',\n",
        "     'NS(=O)(=O)c1ccc(N/N=C2/c3cc(Br)ccc3NC2=O)cc1',\n",
        "     '[14*]c1[nH]ccc1[16*]',\n",
        "     '[16*]c1ccc2c(c1)CS(=O)(=O)C2',\n",
        "     '[5*][NH+](C)C',\n",
        "     '[14*]c1nc(N)nc2[nH]cnc21',\n",
        "     '[1*]C([1*])=O',\n",
        "     '[4*]C[8*]',\n",
        "     '[8*]C(C)C',\n",
        "     '[16*]c1ccccc1Cl',\n",
        "     '[4*]CC(=O)C(C)C',\n",
        "     '[1*]C(C)=O',\n",
        "     '[14*]c1ccnc([14*])n1',\n",
        "     '[15*]C1CC[NH+](C)CC1O',\n",
        "     '[14*]c1cnc([14*])o1',\n",
        "     '[1*]C(=O)C(C)C',\n",
        "     '[4*]C(CC)CO',\n",
        "     '[8*]CS([12*])(=O)=O',\n",
        "     '[16*]c1ccc([16*])cc1',\n",
        "     '[14*]c1cc(=O)c2c(O)cc(O)c([16*])c2o1',\n",
        "     '[7*]C1c2cc([N+](=O)[O-])ccc2NC1=O',\n",
        "     '[4*]CCO',\n",
        "     '[8*]CC',\n",
        "     '[6*]C(N)=O',\n",
        "     '[15*]C1CCCCC1',\n",
        "     '[14*]c1[nH]cc2c1CCOC2=O',\n",
        "     '[13*]C1CCCO1',\n",
        "     '[11*]S[11*]',\n",
        "     '[5*]N([5*])[5*]',\n",
        "     '[5*]NC',\n",
        "     '[7*]C1c2cc(S(=O)(=O)O)ccc2NC1=O',\n",
        "     '[7*]C1Oc2c(c(O)cc(O)c2[16*])C1=O',\n",
        "     '[7*]C1Nc2ccccc2C1=O',\n",
        "     '[14*]c1cccs1',\n",
        "     '[13*]C1CCC(=O)N1',\n",
        "     '[12*]S(=O)(=O)c1ccc([16*])cc1',\n",
        "     '[6*]C([6*])=O',\n",
        "     '[7*]C1c2c(ccc([N+](=O)[O-])c2[16*])NC1=O',\n",
        "     '[14*]c1cnc([14*])s1',\n",
        "     '[4*]CCCC',\n",
        "     '[14*]c1nc([14*])c(N=O)c(N)n1',\n",
        "     '[16*]c1ccncc1',\n",
        "     '[16*]c1cccc2c1C1CCCN1C2=O',\n",
        "     '[16*]c1cnc2n[nH]cc2c1[16*]',\n",
        "     '[15*]C1CCC([NH3+])CC1',\n",
        "     '[3*]O[3*]',\n",
        "     '[15*]C1CC=CCC1',\n",
        "     '[5*]N/C=C1\\\\C(=O)Nc2ccc3ncsc3c21',\n",
        "     '[14*]c1sc(C)nc1C',\n",
        "     '[6*]C(=O)[O-]',\n",
        "     '[5*]N/C=C1/c2cc([16*])ccc2NC1=O',\n",
        "     '[14*]c1nc2[nH]cnc2c([14*])n1',\n",
        "     '[16*]c1ccc(N/N=C2\\\\C(=O)Nc3ccc4ncsc4c32)cc1'])"
       ]
      }
     ],
     "prompt_number": 8
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "len(allfrags)"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "prompt_number": 9,
       "text": [
        "90"
       ]
      }
     ],
     "prompt_number": 9
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "len(cdk2mols)"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "prompt_number": 10,
       "text": [
        "47"
       ]
      }
     ],
     "prompt_number": 10
    },
    {
     "cell_type": "markdown",
     "metadata": {},
     "source": [
      "If you are interested in the final pieces from a BRICS decomposition, it is more efficient to use `BRICS.BreakBRICSBonds()`. This doesn't do as much book-keeping work as `BRICS.BRICSDecompose()`, so it's considerably faster."
     ]
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "m = Chem.Mol(cdk2mols[0].ToBinary())\n",
      "m"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAYAAABNcIgQAAAatElEQVR4nO3deXhU9bkH8O+QZEyG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\n",
       "prompt_number": 11,
       "text": [
        "<rdkit.Chem.rdchem.Mol at 0x10800eb50>"
       ]
      }
     ],
     "prompt_number": 11
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "fragmented=BRICS.BreakBRICSBonds(m)\n",
      "pieces=Chem.GetMolFrags(fragmented,asMols=True)\n",
      "Draw.MolsToGridImage(pieces)"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "png": "iVBORw0KGgoAAAANSUhEUgAAAlgAAADICAIAAAC7/QjhAAAqgklEQVR4nO3dd1hT1/8H8E8CQkFF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\n",
       "prompt_number": 22,
       "text": [
        "<Image.Image image mode=RGB size=600x200 at 0x1080AD680>"
       ]
      }
     ],
     "prompt_number": 22
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "from rdkit.Chem.Draw import MolDrawing\n",
      "reload(MolDrawing)"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "prompt_number": 21,
       "text": [
        "<module 'rdkit.Chem.Draw.MolDrawing' from '/Users/landrgr1/RDKit_trunk/rdkit/Chem/Draw/MolDrawing.py'>"
       ]
      }
     ],
     "prompt_number": 21
    },
    {
     "cell_type": "markdown",
     "metadata": {},
     "source": [
      "Using BRICS to build molecules\n",
      "-----"
     ]
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "import random\n",
      "random.seed(127)\n",
      "\n",
      "fragms = [Chem.MolFromSmiles(x) for x in allfrags]\n",
      "ms = BRICS.BRICSBuild(fragms)"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 35
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "ms"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "prompt_number": 36,
       "text": [
        "<generator object BRICSBuild at 0x34b5460>"
       ]
      }
     ],
     "prompt_number": 36
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "ms.next()"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAYAAABNcIgQAAAbmElEQVR4nO3dfViOZ+MH8G8ked0i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\n",
       "prompt_number": 37,
       "text": [
        "<rdkit.Chem.rdchem.Mol at 0x2f8daa0>"
       ]
      }
     ],
     "prompt_number": 37
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "ms.next()"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAYAAABNcIgQAAAVx0lEQVR4nO3de1CU190H8C+oeAka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\n",
       "prompt_number": 38,
       "text": [
        "<rdkit.Chem.rdchem.Mol at 0x2f8d320>"
       ]
      }
     ],
     "prompt_number": 38
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "ms.next()"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAYAAABNcIgQAAAbNklEQVR4nO3de1SUdf4H8DfIRVw0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\nAAAAAElFTkSuQmCC\n",
       "prompt_number": 39,
       "text": [
        "<rdkit.Chem.rdchem.Mol at 0x2f8dcf8>"
       ]
      }
     ],
     "prompt_number": 39
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "ms.next()"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAYAAABNcIgQAAAYjElEQVR4nO3deVjU1eIG8BccHEQQ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\nGOIAAAAASUVORK5CYII=\n",
       "prompt_number": 40,
       "text": [
        "<rdkit.Chem.rdchem.Mol at 0x2f8df50>"
       ]
      }
     ],
     "prompt_number": 40
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "prods = [ms.next() for x in range(100)]"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 41
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "prods = [(x.GetNumAtoms(),x) for x in prods]"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 42
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "prods.sort(reverse=True)"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 43
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "prods[0][1]"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAYAAABNcIgQAAAlKklEQVR4nO3deViU9f7/8Scg4BKo\nLCqFCq4oq7nkEm5obmGlpngqhbRcQ9NSy8pSCwHTUL+uueSC5nZcTgaalkuJxw1lu1yOgKAGg4qK\nijBw//6YnyOTKzCLwPtxXXMd5zMzn/f7PnX56t4+t5miKApCCCFEBWVu6gaEEEIIU5IgFEIIUaFJ\nEAohhKjQJAiFEEJUaBKEQgghKjQJQiGEEBWaBKEQQogKTYJQCCFEhSZBKIQQokKTIBRCCFGhSRAK\nIYSo0CQIhRBCVGgShEIIISo0CUIhKqCsLDAzg0WLHox5eEB2tuYzDw/d73t4wN9/G7VFIYxGglAI\nY0lMhN69oUcP6NQJVq82aTsuLvB//we5uSZtQwiTkyAUwhju3IE33oDQUIiOhl9/hSVLYO9eiI+H\nBg0gIgLu3jVaS9Wrw6BBunuFQlREEoRCGEN0NLRuDZ6emvdVq8KkSbBsGdSvD6NGaULSzQ3mzdME\npxGMHw8//gi3b+uOp6ZCz54PXqmpRmlHCJOQIBTCGNLSNIFXVP36cPEi2NjAp59q0mbGDM2eYp06\nMG4cXLli0LZsbGDoUJg//+HWoqIevP7ZuhDliQShEMbg7KwJw6IuXoS6dR+8t7SEIUM0h0rXrYP/\n/hdcXWHECM13DWTsWFizBm7dMlgJIZ5rEoRCGMNrr8Hhw5CQoHl/5w6Eh0O/fg8HpJkZ+PvDX3/B\npk2aYHRzY/ann3LhwoVSt6JS6b6vWtXgWSvEc81MURTF1E0IUSHExWnOCxYWai7VDAwEPz9o3Bje\neQcmT4amTR/50+xDhwiYOZO9e/cyaNAgpkyZgsc/73F4inv3NFeJLloE587pYXuEKCdkj1AIY/H0\n1FwtGh0N+/dDUBDUq6c5BKpWg7s7vPqq5krSf6jx6qtERUWRlJREtWrVePnll3n11VfZuXPnU8uq\n1WqWLl2Kh0dTVqy4wrRpJWu/sLBkvxPieSdBKISpeXtr7ik8dUpzG0XPnppA3LkT/nHAplGjRixZ\nsoRz587RsmVLAgICePnll1m9ejUFBQUPTR0VFUWrVq2YNGkSQUFD+e9/q/Puu8Vrr7AQ/vgD1q6F\ns2dLsZ1CPKckCIV4Xri7PwhEV1fN+cMOHYj59Vf+eQajfv36REREcObMGTp16sTo0aN55ZVXSExM\nBOCPP/7glVdeYeDAgQwePJj09HQ+//xzqlatWuy2zM2hfXv45ReYOHEDSUlJetlcIZ4XEoRCPG+a\nN9dcxnnmDDc6dKDzW2/h7e3NunXrUKvVOl91dnZm7ty5pKSk4O/vz7Vr1+jevTvdu3enbdu2/O9/\n/2Py5Mm88MILpWrJygoiIwtwcIimU6dOnDhxolTzCfE8kSAU4nnVoAHVw8NJT0+nX79+BAcH4+zs\nzNdff82NGzd0vmpjY0NmZiZdu3bF0tKSY8eOERERgaOjo97asbCwYOXKlYwePZqOHTuyZ88evc0t\nhCnJVaNClBE5OTksX76c8PBwcnNzGTt2LMHBwdjZ2XHgwAGCg4OZO3cuXbp0MXgvoaGhTJs2jcjI\nSPr162fwekIYkgShEGXM7du3Wbp0KXPmzOH27duMGTOGNm3aMGjQIG7duoWFhYVR+li8eDHBwcEs\nW7aMoUOHGqWmEIYgQShEGZWXl8fq1auZO3cuP//8M15eXiQkJNCsWTOj9RAZGUlQUBDh4eEEBwcX\n67f5+flkZWWRlZVFZmYmmZmZqFQq7Zi1tTXDhw/H3d3dQN0LoSFBKEQ50aBBA7799lsGDx5s1Lo7\nd+5k0KBBfPnllwwZMoSsrCz+/vtvbaCpVCpt0BUNvuvXr2vnsLGxoXbt2jg6OuLg4ICDgwPXrl3j\n6NGjxMXFYWdnZ9RtEhWLBKEQ5cRbb71F06ZNmTVrltFr//zzz0yePJnU1FSsrKxwdnbGycmJmjVr\nUrNmTV588cXHvq9Spcoj5ywsLMTPz4/q1auzbds2426QqFAqmboBIYR+eHt7ExMTY5LaZ8+epWrV\nqqSnp1OrVi0sLS1LPae5uTkrV67E29ubn376Sc5DCoOR2yeEKCd8fHw4efKk0evm5OQQERHBpEmT\neOmll/QSgve5uLjw/fffExwcTKo8FFEYiBwaFaKcSElJwdXVlcuXL+Pk5GS0uj/88AM//PAD586d\ne6YQzMnJISMjA5VKpb04RqVSkZGRoT2HOH/+fBo0aKD9jb+/P9nZ2ezfvx9zc/nvd6FfcmhUiHKi\nfv361KxZk9jYWKMFYV5eHt9//z2TJk3SCcGQkBCdi2PuB19WVha5ubkAVKlSRXthTK1atbC3t8fB\nwYGGDRtibW2tU2fFihV4eHgQERHBxx9/bJRtExWHBKEQ5YSZmRleXl7ExsbSq1cvo9S8v9j3Bx98\noDN+/5yhq6srrVu31oZc0atCi7PuqaOjI0uWLCEgIIBu3brh6emp700RFZgcGhWiHBk/fjx///03\nGzZsMHgttVqNm5sbw4YN47PPPjN4PYD33nuPhIQEYmJisLKyMkpNUf7JwXYhyhFvb29iY2ONUmvL\nli1cvXqVMWPGGKUewIIFC7h69SozZswwWk1R/kkQClGO+Pj4cO7cOXJycgxaR1EUQkJCGD16NLa2\ntgatVVT16tVZsWIFoaGhJrtVRJQ/EoRClCPu7u5UqlSJ+Ph4g9bZtWsX58+fZ8KECQat8yh+fn6M\nGDGCd955x+CBLyoGCUIhyhErKyuaNWtm8MOjM2fOZNiwYdjb2xu0zuOEhoZiaWnJ5MmTTVJflC9y\n1agQ5Yy3tzenTp0y2Pz79+/nxIkTbNq0yWA1nqZq1aqsW7eOdu3a0adPH3r37m2yXkTZJ3uEQpQz\nhr5gJiQkhHfffRdnZ2eD1XgWLVu2ZPLkyXzwwQdcvXrVpL2Isk1unxCinNm3bx99+/blxo0ben82\n4bFjx2jbti0JCQk0bdpUr3OXhFqtpn379jRs2JD169ebuh1RRkkQClHOXLt2DXt7e5KSknBzc9Pr\n3G+//TZmZmZs3LhRr/OWRlJSEi1btmTFihUEBASYuh1RBsmhUSHKGTs7O5ydnVm5ciWJiYncvXtX\nL/MmJCSwdetWpk6dqpf5Suqbb77R2ftr1qwZw4YNY+/evSbsSpRlskcoRDlz4MAB+vXrR0FBAdnZ\n2QDUqVMHV1fXR77q1q1LpUpPv24uKCiIjIwMdu3aZeAteLwrV67g6urK9u3b6dGjh3a8Y8eOtGnT\nhtmzZ5usN1F2SRAKUY4cPHiQnj17EhISQnBwMHl5eaSnp3PhwgWd1+XLl7ly5QoXLlwAoGbNmjRo\n0OCRr3r16pGenk6TJk3Yu3cvvr6+gGbB7ejoaPz9/Y22fVOmTGHv3r0cPXpUO3bo0CG6d+9OcnIy\nderUMVovovyQIBSinDh+/Dh+fn6MHz+er7/++pl+k5GRQXJy8iNfaWlp5OfnU6VKFRwdHalRo4bO\nbRkxMTH4+vqye/duunTpYqCteuD69eu4uLiwfPlyBgwYoB3v06cPzs7OLFmyxOA9iPJJglCIciAx\nMZHOnTsTGBhIWFiYXuZUq9Wkp6eTnJzMnj17mDt3LsePH6d58+ba70ydOpVVq1YRFxeHnZ2dXuo+\nzrfffktkZCRxcXHaZxIeP36ctm3bcubMGZ3nFwpRHBKEQpRxycnJ+Pr60qdPHxYvXoyZmZn2s5Mn\nT9KiRQu91Bk5ciQHDx7k+PHjVK5cGYD8/Hzat29PkyZNWLdunV7qPEpOTg4uLi6EhYXx/vvva8cH\nDRqEhYUFkZGRBqstyj8JQmFUarVa+7DWq1evolKpyMzM5OrVqzrjGRkZ1K9fn+DgYLp27Wrqtp9b\nly9fpmPHjrRu3Zp169bpPL19+fLljB07lvj4eBo2bFjqWrdv36ZFixa89dZbhIaGascTExNp1aoV\nq1atYuDAgaWu8yjz5s1jzpw5nDt3TvsA4DNnzuDu7s6JEyfw8vIySF1RMUgQCr1JSEjg6NGjZGVl\n6Tyd/H64ZWZmaq9iBKhWrZr2Ya2Ojo7ah7feHzt16hSbN28mLi6OWrVqmW7DHiErCxwdYeFCGDVK\nM+bhAYcOgVoNnTtD0XWvPTzgt99An9dyZGRk0KlTJxo3bszWrVt1nhB/PwR37NhB9+7d9Vbz8OHD\ndOrUiT179tCpUyft+OzZs5k1axZxcXE4OTnprR5oLspp2LAhn3zyCePGjdOODxs2jIyMDP7zn//o\ntZ6oeCQIhV78+eefjBkzhoKCAm2Y1apVSyfc7O3tqV27tnasSpUqT5xTURT69OmDWq0mOjpa55Cf\nqWVlQevWUK0aHDsGlSsbNwivX79O165dqVmzJr/88ovO/5ebNm3ivffeIzIykn79+umnYBGff/45\nGzZs4NSpU9jY2ABQWFiIn58fVlZWREVF6fWf1cqVK5k8eTIpKSnap9qnpqbSuHFjDhw4QNu2bfVW\nS1RQihB60KNHD+X999/X+7yXLl1S7OzslEWLFul97tJQqRTF21tRpk9XlDlzNGPu7opy/brmM3d3\n3e+7uyvKlSv6qZ2Tk6O0a9dOefXVV5Xbt2/rfLZr1y7F2tpaWbVqlX6KPUJeXp7SqlUrZfjw4Trj\nycnJiq2trbJ06VK91SooKFCaNm2qzJgxQ2d83LhxSseOHfVWR1RsEoSi1I4ePapUqlRJOX/+vEHm\nj4yMVKpVq6acOXPGIPOXxP0gvHlTUZo3V5ScHN0gfOEFRenR48HrhRf0E4S5ublK9+7dlRYtWijZ\n2dk6n+3fv1+pWrWqMm/evNIXeoqEhASlSpUqyo4dO3TGV6xYoVSrVk05d+6cXups3rxZqV69us62\nZmRkKFWrVlV+/fVXvdQQQoJQlFr//v2VgQMHGrRGQECA0q5dO0WtVhu0zrO6H4SKoiihoYoSEmL4\nPcL8/HzlzTffVNzc3JTMzEydz44dO6bY2toqX3/9demKFEN4eLji6Oio/P333zrj/fv3Vzp06FDq\nf1aFhYWKj4+PMmnSJJ3xqVOnKi1btizV3EIUJUEoSiU+Pl4xNzdXYmNjDVrn+vXrSt26dZXvvvvO\noHWeVdEgvH1bs1dYr97Tg/CrrxTlhx8U5dgxRSkoePZ6BQUFynvvvae4uLgoaWlpOp8lJCQoDg4O\nyqefflqqbSqugoICpXPnzsobb7yhM56ZmanUrl1bCQ8PL9X80dHRSpUqVXSC9vr164qtra2ycePG\nUs0tRFEShKJUAgMDlV69ehml1u7duxUrKyvl6NGjRqn3JEWDUFEUJSJCUeDpQThnjqJ4eiqKubmi\n+Pi0Ud5++20lIiJCOXHixBP3oMaMGaM4OTk9dMjxwoULyksvvaSMGDFCKSws1N8GPqP75wV/+ukn\nnfHt27cr1tbWyunTp0s8d+fOnZVRo0bpjIWEhChNmjRRCorzXxFCPIUEoSix5ORkxdLSUjlw4IDR\nao4aNUpp3ry5cvfuXaPVNIRr1wqUnTt3KpMnT1Y6dOigWFlZKba2tkrPnj2VGTNmKPv371fu3Lmj\nKIrmUKCdnd1DoXLp0iWlYcOGyuDBg00aDMuXL1eqV6+upKSk6IwHBQUpPj4+yr1794o959mzZxVL\nS0ud4L9z545Sq1Yt5ccffyx1z0IUJbdPiBL76KOPOHXqFAcOHDBazTt37tCiRQv69u1LeHi40eoa\n2t27dzl69CgHDx7kzz//5M8//yQ3Nxc3NzfOnz9PVFSUdrFr0NxD2LFjR5o0afLQPYSmMGDAADIz\nM/njjz+0N/VnZ2fj6enJRx99xKRJk4o9Z3p6Os7Oztr3CxYsIDw8nPPnz5t8e0X5IkEoSuTKlSs0\naNCArVu30qtXL6PWvn9T9+7du+ncubNRaxtLQUEBp0+fJjExkbZt2+qsDHP/HsLatWuzY8cOrKys\nTNiphkqlwtPTkylTpjB+/Hjt+MmTJ6lXrx729valmj8vL49GjRoxYcIEnfmF0AvT7pCKsurWd98p\nmwcNMsl5KUXRHC50cXFRbty4YZL6oaGK0revohjojpEnWrt2rfLyyy8/dPuEqW3btk2pXLlyqc4L\nPs6qVasUR0fHh+6bFEIfZI9QFF92NtSvD8uWgYHWlnwatVpN+/bt8fT0ZPny5UatHRY2h02b2hIW\n1h4jPH3oke7du4e1tbVpij9BUFAQp06dIiYmplh7qjdv3tRZlu/+2rMqlQqVSsXRo0fp2rUrP/zw\ng+GaFxWWBKEovlmzYNUqSEyEIos8G1tSUhItW7ZkzZo19O/f3yg1Fy5cyMcff8zWrVvp06ePUWqW\nJTdv3sTLy4sBAwbw3nvvaYOsaLgVXYv2/lheXh4AFhYWOkvy3V+q78yZM9y9e5dDhw5hYWFh4q0U\n5Y0EoSie/HyYMgVefx2T7Q4V8f333xMaGkpcXBy1a9c2aK2lS5cyduxYNm/eTN++fQ1aqyzbs2cP\n3333HX/99Rf29va8+OKLODk5UbNmTe3rUWN2dnbaxzv9040bN/Dy8uL9999n2rRpRt4iUd5JEIqS\nURR4DhbBLiwspFu3btja2rJt2zaD1dmwYQNDhw4lMjLSaHufZdndu3exsLDQ64U8e/fupXfv3hw8\neJA2bdrobV4hJAhFmZeeno6XlxefffYZQUFBODg46HX+X375hf79+7N48WICAwP1OrconnHjxrF7\n925OnDjx1KeXCPGsJAjF0yUmwiefQEEB5ObCsGEwZIipu9IxdOhQfvvtNy5fvoyNjQ2urq6PfVWr\nVu2Z592/fz+9evUiNDSUjz76yIBbIJ5Fbm4urVq1olu3bnLhjNAbCULxZHfugLc3bN0Knp6a9927\nw/Tp4Odn6u4AzY3b9evXZ8mSJfTo0YMLFy488pWamkpBQQGVK1fmxRdfpEGDBg+9GjdujK2tLQDH\njh3Dz8+PiRMn8tVXX5l4K8V9J06coF27dmzfvp2ePXuauh1RDkgQiif7979h0yaIjHwwtn07rF8P\nGzaYrq8iQkNDWbFiBYmJiU+8ojAnJ4fk5OTHvnJycrCwsMDZ2RkXFxfOnz/PW2+9xfz58424NeJZ\nfPPNNyxbtoy4uDhq1qxp6nZEGSdBKJ5s3jy4cgVCQh6MxcbC6NHw118ma+u+u3fv4urqysyZMxk+\nfHip5lKpVNpQPHz4MAsWLCA7O5sXXnhBT90KfcnLy6Nt27a0atWSpUuXmbodUcaZ7iYwUTY4O0Na\nmu7YxYtQt65p+vmHlStXYm1tzdChQwHNYdLk5GTUanWx53J0dKRNmzYMGjSIsLAwLCwsiIuL03fL\nQg+srKxYu3Y1vXsf4caNnaZuR5RxlUzdgHjOvfYafPopJCSAu7vmHGF4OHzxhak7Iz8/n9DQUMaP\nH69dhHnz5s188MEHVKpUCWdnZ+0FMi4uLjoXzDg5OWH2hNs/rKysaNasGbGxsbRr185YmySKoXlz\nDxwcPiAl5X2aN4/D0rKOqVsSZZQcGhVPFxcHkyZBYaHmqtHAQAgKMnVXrFmzhokTJ5KSkkLVqlW1\n4xkZGdpDnCkpKTrnAS9evEh+fj6VK1fWhmPRkGzWrBnu7u4ABAYGUrlyZRYvXmyqTRRPpXDuXG9A\noXHjXwHT39sqyh4JQlEyt29DMW5D0LfCwkI8PDwYPHgwX3755TP/rqCggEuXLj02KNu0acOWLVsA\nmDt3Lhs3buTw4cOG2gyhB/n5l0hM9MLD4wIWFtVN3Y4ogyQIRcn8739QsybY2Zmk/LZt2wgMDCQ1\nNZXq1Q3zl9/vv/+Ov78/N27ckPUtn3PXrq2lWrV2WFs3fPqXhfgHCUJRfIWFmkW3f/tN97YKI2rT\npg1dunQhNDTUYDWys7Oxs7MjKSmJpk2bGqyO0I/8/EtcufItd+8mYG5ujaIU0KTJXlO3JcoAuVhG\nFJ+5OXToAB99BBs3Gv1RTPv27SM+Pp6dOw17tWCNGjWoV68esbGxEoRlwO3bx1GrVTRtuh+AgoJs\n0zYkygy5fUKUTNOmMGMG1774gqsqlVFLh4SEEBQUZPCnTQD4+Phw6tQpg9cRpWduXpV7985z585x\nFEWNhUUNU7ckyggJQlFy48czqlkzhn/4odFKHj58mP379zN58mSj1PPy8iI5+ZZRaonSsbXthoPD\nSNLSJnD69IukpY0DCk3dligD5ByhKJVLly7h5eVFSEgIHxohEPv164eNjQ0//fSTwWsBbNkC48ZB\nerpRygk9KSi4yblzr1GnzufUqCHPjhRPJucIRam89NJLzJs3jxEjRtClSxcaN25ssFrx8fHs2LGD\n+Ph4g9X4p5dfhkuXICMDjHAkVpRCfv4VLCxsMTevhoWFLZUqOZq6JVFGyB6h0IuAgADS0tI4cOCA\nwW41GDp0KLdu3WLr1q0Gmf9RFAXs7TXri7/2mtHKihK4ffsv0tM/w9zcisLCe1Sp4kXduhGYmcmt\nL+LJJAiFXmRnZ+Pp6cmYMWOYMmWK3udPSUmhSZMm/Pnnn7Ru3RpFUZgyZQpBQUG4ubnpvV5RgwZB\nly4wcqRBy4hSKii4ITfUixKRIBR6s2fPHvz9/Tly5Aje3t56nXvs2LGcPXuW3bt3A5oVYoYPH86u\nXbuIioqiRYsWeq0nyhZFUZOfn46VlYupWxFlkASh0KuRI0dy8OBBjh8/TuXKlZ/43Zs3b5KRkYFK\npSIrK4usrCyd9yqViszMTFQqFZaWlnz44Yc6V4sqisLkyZNZuHAh27Zto1u3bobePPGcunZtLXl5\nadSu/QlmZpambkeUMXKxjNCbKVOm0LBhQ6Kjoxk5ciTt27cnMzNTG3IqlYqMjAztn/Py8gCwtLTE\nwcEBR0dHHB0dqVWrFo6OjjRu3BhHR0dq167NkSNHmDZtGk2bNuXNN98EwMzMjLCwMOzt7Xn99dfZ\nsGGD9rOSysoCR0dYuBBGjdKMeXjAoUOgVkPnzlD0Wh0PD80CO3XkwQcmVMiVK99Rs+ZACUFRIrJH\nKPTi8uXLNGjQgOjoaKysrJg/fz5JSUnUrl1bG3IODg7Url1b+2cHBwdq1ar1zE8YX7duHcOGDWP+\n/Pl88MEHOp8tXLiQCRMmsHr1agaWYqWbrCxo3VqznvixY1C5sgTh8y47exspKUPw8EihUiXTrH0r\nyjbZIxR6ERERQatWrejUqRMA7dq1Y+/evSxevJg1a9Y88dl/z+qdd97BxsaGQYMGcfPmTSZOnKj9\nbPTo0dja2jJkyBBu3rxZqqfVV68O/fvDokXw8celblsY2Pr12+nWbYSEoCgxCUJRatevX2fRokWs\nW7dOZ3z69Ol4enrqJQTv69u3L1u3bqV///6oVCpmzZql/ezdd9/FxsaGgIAAbt68yYQJE0pcZ/x4\naNsW/rlGQGoq9Oyp+16Yzr59+5gwYQPJycmmbkWUYRKEotTmz5+Pi4sLr7/+unbs0KFDxMTEsHbt\nWr3X69WrF9HR0bz++uvcvn2befPmacP2jTfe0AZlZmamTlAWh40NDB0K8+frjtevD1FRD957eJR0\nK4Q+hISEMGTIEOrIsWlRChKEolRycnKIiIjQCSPQ/AU1ePBg6tata5C6vr6+7Nu3j549e5KXl8ei\nRYswN9csndurVy+ioqLw9/d/KCiLY+xYzfnCnBx9dy/0ISYmhj/++IMlS5aYuhVRxkkQilJZunQp\ndnZ2BAQEaMdOnDhBdHS0wZdCa9myJQcOHKBbt27cvHmT1atXY2mpuWqwY8eOjw3KJykoePDnqlVh\nxAjNWqPi+RMeHs7AgQNp0KCBqVsRZZxcNSpK7N69ezRs2JCpU6cy6v69BmiWW8vPz2fLli1G6SM5\nOZlu3brRvHlzNm3apHP/YlJSEt27d8fX11cnKP/p9GmYOBG2b9cEoHi+JSQk4O3tzenTp2nevLmp\n2xFlnDyGSZTY6tWrKSws5P3339eOnT17ls2bN/PFF18YrQ9XV1d+//13zp49S69evbh168Fjk5o1\na8aePXuIiYnh5MmTD/1WpVLx8cef0LNnFnZ2UKWK0doWpTB79mz69OkjISj0QvYIRckUFpLRty//\n7d4d/yLHDocPH05aWhrR0dFGbykjI4MePXpgZWVFVFQUdnYPLqe/d+8e1tbW2vc5OTnMnTuX8PBw\nWrZsyfffL+PllxsZvWdRfKmpqTRu3JhDhw7Rpk0bU7cjygEJQlEy69fDmDGQkgK2tgBcvHiRRo0a\nsXv3bjp37myStrKzs+nduze5ublER0fj6Kj7KJ7c3FwiIiIICwvD1dWVsLAwunbtapJeRcmMGzeO\n+Ph49u7da+pWRDkhF8uI4lMUmDVLE4T/PwQBaq5YwbqBA00WggA1atRgz549vPnmm3Ts2JE9e/bg\n7OxMQUEBy5cvZ+bMmVhZWbF48WIGDBig13schWGo1WrOnj1LbGwsJ0+eZMuWLSxYsMDUbYlyRIJQ\nFN8vv8CFC5q7zu9TqbAJD+ftDRtM1tZ91apV4z//+Q8BAQG8+uqrTJw4kcWLF6NSqZg5cyZBQUGP\nvWhG6FliInzyieZy3NxcGDYMhgx57NdzcnI4ffo0sbGx2ld8fDxqtZpmzZrh5eWFmZkZp0+fLvW6\nskLcJ4dGRfGNGwdmZvDDDw/Gpk2DnTvh+HHNZ8+Be/fuERAQwJkzZ/Dz8+Orr7566FCpMKA7d8Db\nG7ZuBU9Pzfvu3WH6dPDzg8uXITZW+wopLOSLf/8bGxsbvL298fb2xsfHBx8fHzw8PLCysgJg8+bN\nBAYGcu7cOZycnEy6iaJ8kCAUxbdpE7RrB87Omve3boGLCyxYAIMHm7S1RykoKMDCQp5SbnT//rfm\n35XIyAdj27dDWBicOwcqFdSrBz4+4O1Neps25DVvjqur61MPWXfo0AEPDw+5mV7ohRwaFcXn4vIg\nBAGWLgV7eyjFUx8MSULQRNLSNGvSFVW/vmapng0bNAFY5MpeZ57drFmz6Nq1K8HBwbi7u+ulXVFx\nyX2E4skSE6F3b+jRAzp1gtWroVmzB5/n5sLs2fDppyCBI4pydtaEYVEXL4KbG3TtqhOCxeXr60vv\n3r2ZOnVqKZsUQoJQPMmdO/DGGxAaCtHR8OuvsGQJHDny4Dtr1mgC8AkXQIgK6rXX4PBhSEjQvL9z\nB8LDocgCDKURFhbGrl27OHTokF7mExWXnCMUj/e4czzr12sObanV0LSp5jaKUjzySJRjcXEwaRIU\nFmqOHgQGQlCQ3qb/8MMPOXXqFDExMXIrjCgxOUcoHu9x53guXtT8ecsWzYUyI0YYvzdRNnh6ao4k\nGMg333xD48aNtY/eEqIk5NCoeLzHneO5/2gltRq+/BKqVTN+b0IATk5OfPzxx3z++efk5+ebuh1R\nRsmhUfF4OTma+8B27AB3d805nh494IsvNP8rxNNs3Kj5d6hpU4OVyMnJoVGjRnz11VeMHj3aYHVE\n+SVBKJ7MwOd4RDmmKGBjo1mJqFMng5ZasGAB06dP5/z589gWWfZPiGchQSiEMIyMDKhTB1JTNTfO\nG1B+fj7u7u7861//4uuvvzZoLVH+yDlCIYRhJCeDtbXu4gsGYmlpybfffsvs2bO5cuWKweuJ8kWC\nUAhhEClXrpDy2mtgbpy/ZgYMGIC3tzfTp083Sj1RfkgQCiEMIjIpiRH37hmtnpmZGbNmzeLHH38k\nMTHRaHVF2SdBKIQwiOTkZFxdXY1a09fXl169evHFF18Yta4o2yQIhRAGYYogBM3Sazt37pSl18Qz\nkyAUQhjEhQsXTBKEbm5uvPLKK5w8edLotUXZJEEohNA7tVpNWlqaSYLwu+++48SJE/j4+Bi9tiib\nZK1RIYTepaeno1arjR6EoaGhzJgxg19++QVfX1+j1hZllwShEELvkpOTsbW1xcHBwWg1Fy9ezLRp\n09i+fTtdu3Y1Wl1R9kkQCiH0Ljk5GRcXF6PVW7FiBcHBwWzYsIEesg6uKCY5RyiE0DtjXjG6adMm\nRo4cybJly+jXr59RaoryRYJQCKF39vb2XL58mSNHjhi0TlRUFO+++y5z5sxh6NChBq0lyi8JQiGE\n3v3rX//C3d0dX19f/Pz8+O233/Re4+DBg/Tv358vv/ySsWPH6n1+UXFIEAoh9K5WrVqsXLmS9PR0\nfH19efvtt/H09GT16tWo1epSz3/8+HH8/f0JDg6WVWREqcljmIQQBnfr1i1WrFhBaGgo1tbWjB8/\nng8//JAqVaoUe67ExEQ6d+6sPSQqRGlJEAohjObevXv89NNPfPvtt+Tm5jJq1CjGjx9PjRo1nun3\nycnJ+Pr60rNnT5YtW4aZmZlhGxYVggShEMLo8vPzWb9+PbNmzeLSpUsEBgYyZcoUnJycHvuby5cv\n07FjR1q1asW6deuwsLAwYseiPJNzhEIIo7O0tGTIkCHEx8ezdu1ajhw5gqurKyNGjCAtLe2h72dk\nZNC1a1fc3NxYs2aNhKDQKwlCIYTJmJub4+/vT0xMDL/99huXL1+mUaNGDBkyhKSkJACuX79Oz549\ncXJyYtOmTVhaWpq4a1HeyKFRIcRz5ffff2fWrFns27ePgQMHkpqayp07d9i3b98zn0sUojhkj1AI\n8Vzp0qUL0dHRHD58mNzcXLy8vIiOjpYQFAYje4RCCCEqNNkjFEIIUaFJEAohhKjQJAiFEEJUaBKE\nQgghKjQJQiGEEBWaBKEQQogKTYJQCCFEhSZBKIQQokKTIBRCCFGhSRAKIYSo0CQIhRBCVGgShEII\nISo0CUIhhBAVmgShEEKICk2CUAghRIUmQSiEEKJC+39ivl/qJA7fpAAAAABJRU5ErkJggg==\n",
       "prompt_number": 44,
       "text": [
        "<rdkit.Chem.rdchem.Mol at 0x34cd938>"
       ]
      }
     ],
     "prompt_number": 44
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "prods[1][1]"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAYAAABNcIgQAAAjt0lEQVR4nO3deVyNaf8H8E+L9oQ6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\nvPb/UdrrFW+94MMAAAAASUVORK5CYII=\n",
       "prompt_number": 45,
       "text": [
        "<rdkit.Chem.rdchem.Mol at 0x34cd668>"
       ]
      }
     ],
     "prompt_number": 45
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "prods[10][1]"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAYAAABNcIgQAAAdR0lEQVR4nO3deVhU9f4H8Deyiiio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\nYxASEZFO+38xYwGPv4WbQQAAAABJRU5ErkJggg==\n",
       "prompt_number": 46,
       "text": [
        "<rdkit.Chem.rdchem.Mol at 0x34c8c08>"
       ]
      }
     ],
     "prompt_number": 46
    },
    {
     "cell_type": "markdown",
     "metadata": {},
     "source": [
      "RECAP\n",
      "====\n",
      "\n",
      "Here the implementation behaves somewhat differently: it returns a hierarchy of fragments."
     ]
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "m=cdk2mols[35]\n",
      "m"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAYAAABNcIgQAAAe+klEQVR4nO3de1hUdf4H8DcKilxE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\nRU5ErkJggg==\n",
       "prompt_number": 23,
       "text": [
        "<rdkit.Chem.rdchem.Mol at 0x287e280>"
       ]
      }
     ],
     "prompt_number": 23
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "pieces = Recap.RecapDecompose(m)\n",
      "pieces"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "prompt_number": 24,
       "text": [
        "<rdkit.Chem.Recap.RecapHierarchyNode at 0x2f6d8d0>"
       ]
      }
     ],
     "prompt_number": 24
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "pieces.children"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "prompt_number": 25,
       "text": [
        "{'[*]C(C)C': <rdkit.Chem.Recap.RecapHierarchyNode at 0x2f784d0>,\n",
        " '[*]C(CO)C(C)C': <rdkit.Chem.Recap.RecapHierarchyNode at 0x2f78450>,\n",
        " '[*]c1ccc(C(=O)[O-])c(Cl)c1': <rdkit.Chem.Recap.RecapHierarchyNode at 0x2f78410>,\n",
        " '[*]c1nc(NC(CO)C(C)C)nc2c1ncn2C(C)C': <rdkit.Chem.Recap.RecapHierarchyNode at 0x2f78490>,\n",
        " '[*]c1nc2c(ncn2C(C)C)c(Nc2ccc(C(=O)[O-])c(Cl)c2)n1': <rdkit.Chem.Recap.RecapHierarchyNode at 0x2f78390>,\n",
        " '[*]n1cnc2c1nc(NC(CO)C(C)C)nc2Nc1ccc(C(=O)[O-])c(Cl)c1': <rdkit.Chem.Recap.RecapHierarchyNode at 0x2f78510>}"
       ]
      }
     ],
     "prompt_number": 25
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "Chem.MolFromSmiles('[*]c1nc2c(ncn2C(C)C)c(Nc2ccc(C(=O)[O-])c(Cl)c2)n1')"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAYAAABNcIgQAAAqaUlEQVR4nO3de1xUdf4/8Nc4gtwU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\nxhhjJu3/A11nbl3i8AIoAAAAAElFTkSuQmCC\n",
       "prompt_number": 26,
       "text": [
        "<rdkit.Chem.rdchem.Mol at 0x2f8e4b0>"
       ]
      }
     ],
     "prompt_number": 26
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "pieces.children['[*]c1nc2c(ncn2C(C)C)c(Nc2ccc(C(=O)[O-])c(Cl)c2)n1'].children"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "prompt_number": 27,
       "text": [
        "{'[*]C(C)C': <rdkit.Chem.Recap.RecapHierarchyNode at 0x2f784d0>,\n",
        " '[*]c1ccc(C(=O)[O-])c(Cl)c1': <rdkit.Chem.Recap.RecapHierarchyNode at 0x2f78410>,\n",
        " '[*]c1nc2c(ncn2C(C)C)c([*])n1': <rdkit.Chem.Recap.RecapHierarchyNode at 0x2f78590>,\n",
        " '[*]c1nc2c(ncn2[*])c(Nc2ccc(C(=O)[O-])c(Cl)c2)n1': <rdkit.Chem.Recap.RecapHierarchyNode at 0x2f786d0>}"
       ]
      }
     ],
     "prompt_number": 27
    },
    {
     "cell_type": "markdown",
     "metadata": {},
     "source": [
      "Nodes also have parents.\n",
      "Notice that the hierarchy is a network, not a tree -- each node can have multiple children and multiple parents"
     ]
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "pieces.children['[*]C(C)C'].parents"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "prompt_number": 28,
       "text": [
        "{'CC(C)C(CO)Nc1nc2c(ncn2C(C)C)c(Nc2ccc(C(=O)[O-])c(Cl)c2)n1': <rdkit.Chem.Recap.RecapHierarchyNode at 0x34b2cb0>,\n",
        " '[*]c1nc(NC(CO)C(C)C)nc2c1ncn2C(C)C': <rdkit.Chem.Recap.RecapHierarchyNode at 0x34b2af8>,\n",
        " '[*]c1nc2c(ncn2C(C)C)c(Nc2ccc(C(=O)[O-])c(Cl)c2)n1': <rdkit.Chem.Recap.RecapHierarchyNode at 0x34b2e10>,\n",
        " '[*]c1nc2c(ncn2C(C)C)c([*])n1': <rdkit.Chem.Recap.RecapHierarchyNode at 0x34b2d60>}"
       ]
      }
     ],
     "prompt_number": 28
    },
    {
     "cell_type": "markdown",
     "metadata": {},
     "source": [
      "We can short-cut the hierarchy traversal with the `GetLeaves()` method:"
     ]
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "pieces.GetLeaves()"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "pyout",
       "prompt_number": 29,
       "text": [
        "{'[*]C(C)C': <rdkit.Chem.Recap.RecapHierarchyNode at 0x2f784d0>,\n",
        " '[*]C(CO)C(C)C': <rdkit.Chem.Recap.RecapHierarchyNode at 0x2f78450>,\n",
        " '[*]c1ccc(C(=O)[O-])c(Cl)c1': <rdkit.Chem.Recap.RecapHierarchyNode at 0x2f78410>,\n",
        " '[*]c1nc2c(ncn2[*])c([*])n1': <rdkit.Chem.Recap.RecapHierarchyNode at 0x2f78610>}"
       ]
      }
     ],
     "prompt_number": 29
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 29
    },
    {
     "cell_type": "markdown",
     "metadata": {},
     "source": [
      "This document is copyright (C) 2012 by Greg Landrum\n",
      "\n",
      "This work is licensed under the Creative Commons Attribution-ShareAlike 3.0 License.\n",
      "To view a copy of this license, visit http://creativecommons.org/licenses/by-sa/3.0/ or send a letter to Creative Commons, 543 Howard Street, 5th Floor, San Francisco, California, 94105, USA.\n",
      "\n",
      "\n",
      "The intent of this license is similar to that of the RDKit itself.\n",
      "In simple words: \u201cDo whatever you want with it, but please give us some credit.\u201d"
     ]
    }
   ],
   "metadata": {}
  }
 ]
}