ptosco/resonance1

## resonance1
{
 "metadata": {
  "name": "",
  "signature": "sha256:6f1c56bd83c5b48e3eba9511139db05a46dddc7f87aa2a56b3d175470c3839be"
 },
 "nbformat": 3,
 "nbformat_minor": 0,
 "worksheets": [
  {
   "cells": [
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "import sys\n",
      "import rdkit\n",
      "from rdkit import Chem\n",
      "from rdkit.Chem.Draw import IPythonConsole"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 38
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "mol = Chem.MolFromSmiles('[NH2+]=C1C=CC(C=C1)=CN=CN')"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 39
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "mol"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "metadata": {},
       "output_type": "pyout",
       "png": 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       "prompt_number": 40,
       "text": [
        "<rdkit.Chem.rdchem.Mol at 0x259ff30>"
       ]
      }
     ],
     "prompt_number": 40
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "# shouldn't this be considered aromatic?\n",
      "for b in mol.GetBonds():\n",
      "    sys.stdout.write('{0:d},{1:d}'.format(b.GetBeginAtomIdx(), b.GetEndAtomIdx()) \\\n",
      "                     + ' arom = ' + str(b.GetIsAromatic()) \\\n",
      "                     + ', conj = ' + str(b.GetIsConjugated()) + '\\n')"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "stream",
       "stream": "stdout",
       "text": [
        "0,1 arom = False, conj = True\n",
        "1,2 arom = False, conj = True\n",
        "2,3 arom = False, conj = True\n",
        "3,4 arom = False, conj = True\n",
        "4,5 arom = False, conj = True\n",
        "5,6 arom = False, conj = True\n",
        "4,7 arom = False, conj = True\n",
        "7,8 arom = False, conj = True\n",
        "8,9 arom = False, conj = True\n",
        "9,10 arom = False, conj = True\n",
        "6,1 arom = False, conj = True\n"
       ]
      }
     ],
     "prompt_number": 41
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "mol=Chem.MolFromSmiles('NC1=CC=C(C=C1)C=NC=[NH2+]')"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 42
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "mol"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "metadata": {},
       "output_type": "pyout",
       "png": 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ikjUGIRERyRqDkIiIZI1BSEREssYgJCIiWWMQEhGRrDEIiYhI1hiEREQkawxC\nIiKSNQYhERHJGoOQiIhkjUFIRESyxiAkIiJZYxASEZGsMQiJiEjWGIRERCRrDEIiIpI1BiEREcka\ng5CIiGSNQUhERLLGICQiIlljEBIRkawxCImISNb+H1+PCVDLWFWnAAAAAElFTkSuQmCC\n",
       "prompt_number": 43,
       "text": [
        "<rdkit.Chem.rdchem.Mol at 0x27c6360>"
       ]
      }
     ],
     "prompt_number": 43
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "# if this is aromatic, shouldn't the resonance form above be considered aromatic too?\n",
      "# I think both this and the above should match a 'C=[NH2+]' query twice, both on (0,1) and on (9,10), but not on (7,8)\n",
      "for b in mol.GetBonds():\n",
      "    sys.stdout.write('{0:d},{1:d}'.format(b.GetBeginAtomIdx(), b.GetEndAtomIdx()) \\\n",
      "                     + ' arom = ' + str(b.GetIsAromatic()) \\\n",
      "                     + ', conj = ' + str(b.GetIsConjugated()) + '\\n')"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "stream",
       "stream": "stdout",
       "text": [
        "0,1 arom = False, conj = True\n",
        "1,2 arom = True, conj = True\n",
        "2,3 arom = True, conj = True\n",
        "3,4 arom = True, conj = True\n",
        "4,5 arom = True, conj = True\n",
        "5,6 arom = True, conj = True\n",
        "4,7 arom = False, conj = True\n",
        "7,8 arom = False, conj = True\n",
        "8,9 arom = False, conj = True\n",
        "9,10 arom = False, conj = True\n",
        "6,1 arom = True, conj = True\n"
       ]
      }
     ],
     "prompt_number": 44
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "mol = Chem.MolFromSmiles('C=C1C=CC(C=C1)=C')"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 45
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "mol"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "metadata": {},
       "output_type": "pyout",
       "png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAYAAABNcIgQAAAL/klEQVR4nO3dbUyV5QPH8Z9lG22u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\n",
       "prompt_number": 35,
       "text": [
        "<rdkit.Chem.rdchem.Mol at 0x27c6050>"
       ]
      }
     ],
     "prompt_number": 35
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "# I think this shouldn't be considered aromatic, because the ring bonds cannot be delocalized\n",
      "for b in mol.GetBonds():\n",
      "    sys.stdout.write('{0:d},{1:d}'.format(b.GetBeginAtomIdx(), b.GetEndAtomIdx()) \\\n",
      "                     + ' arom = ' + str(b.GetIsAromatic()) \\\n",
      "                     + ', conj = ' + str(b.GetIsConjugated()) + '\\n')"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "stream",
       "stream": "stdout",
       "text": [
        "0,1 arom = False, conj = True\n",
        "1,2 arom = True, conj = True\n",
        "2,3 arom = True, conj = True\n",
        "3,4 arom = True, conj = True\n",
        "4,5 arom = True, conj = True\n",
        "5,6 arom = True, conj = True\n",
        "4,7 arom = False, conj = True\n",
        "6,1 arom = True, conj = True\n"
       ]
      }
     ],
     "prompt_number": 47
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "mol = Chem.MolFromSmiles('O=C1C=CC(C=C1)=O')"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 48
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "mol"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "metadata": {},
       "output_type": "pyout",
       "png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAYAAABNcIgQAAANWElEQVR4nO3dfUzVdcPH8Q+V942b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\n",
       "prompt_number": 50,
       "text": [
        "<rdkit.Chem.rdchem.Mol at 0x27c6600>"
       ]
      }
     ],
     "prompt_number": 50
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "# This is not considered aromatic (correct)\n",
      "for b in mol.GetBonds():\n",
      "    sys.stdout.write('{0:d},{1:d}'.format(b.GetBeginAtomIdx(), b.GetEndAtomIdx()) \\\n",
      "                     + ' arom = ' + str(b.GetIsAromatic()) \\\n",
      "                     + ', conj = ' + str(b.GetIsConjugated()) + '\\n')"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "output_type": "stream",
       "stream": "stdout",
       "text": [
        "0,1 arom = False, conj = True\n",
        "1,2 arom = False, conj = True\n",
        "2,3 arom = False, conj = True\n",
        "3,4 arom = False, conj = True\n",
        "4,5 arom = False, conj = True\n",
        "5,6 arom = False, conj = True\n",
        "4,7 arom = False, conj = True\n",
        "6,1 arom = False, conj = True\n"
       ]
      }
     ],
     "prompt_number": 49
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "mol = Chem.MolFromSmiles('NC=CC=O')"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 51
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "mol"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "metadata": {},
       "output_type": "pyout",
       "png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAYAAABNcIgQAAAN60lEQVR4nO3df2zUdZ7H8RdMW0r5\n2R/IUWV72F8UcNNqK1QCVNKLt2vx9rwtf5At2VtqMe7udN0zW045p7cb3GaD2Xa5Mw45SYrcqeWy\niSBsNwRDuRTbjeciFGxxy1qIUNBKtbL0B533/dHg8VNnoDND/TwfSRPS+X5m3uWP7zPf73fmO+PM\nzAQAgKPGR3sAAACiiRACAJxGCAEATiOEAACnEUIAgNMIIQDAaYQQAOA0QggAcBohBAA4jRACAJxG\nCAEATiOEAACnEUIAgNMIIQDAaYQQAOA0QggAcBohBAA4jRACAJxGCAEATiOEAACnEUIAgNMIIQDA\naYQQAOA0QggAcBohBAA4jRACAJxGCAEATiOEAACnEUIAgNMIIQDAaYQQAOA0QggAcBohBAA4jRAC\nAJxGCAEATiOEAACnEUIAgNMIIQDAaYQQAOA0QggAcBohBAA4jRACAJxGCAEATiOEAACnEUIAgNMI\nIQDAaYQQAOA0QggAcBohBAA4jRACAJxGCAEATiOEAACnEUIAgNMIIQDAaYQQAOA0QggAcBohBAA4\njRACAJxGCAEATiOEAACnEUIAX/jwww+jPQIQcYQQgCTp1KlTyszMVHl5ubq7u6M9DhAxhBCAJCk1\nNVXvvvuuPvvsM6Wnp2vdunXq6+uL9lhA2BFCOGt4eFjDw8PRHiPqLv8/yMzMVENDg15//XXt2rVL\nOTk52rx5swKBQBQnBMKLEMI5/f392rBhg7Kzs5WZmant27dHe6SoaWhoUFZWltra2q74fXFxsd55\n5x09++yzeuaZZ7Ro0SI1NzdHaUogvAghnBEIBLR582alp6dry5Yt2rhxoyorK1VeXq78/HyndvTN\nzc3Kz8/XY489Jq/Xq+zs7Gu2iY2NVUVFhTo6OlRYWKiioiKtXLlSXV1dUZgYCCMDHNDc3Gz5+fk2\ndepUq62ttYGBgS8eO3XqlFVUVFhMTIyVlpZaV1dXFCcNrw8++MBKS0stJibGKioq7NSpU0GvPXr0\nqD300EOWkJBgVVVV1tfXF8ZJgcjhiBBfaydOnNDKlSu1bNky3XvvvWpvb1dlZaXi4uK+2GbWrFny\n+/1qaWnR6dOnlZOTo+rqavX390dx8tHV39+v6upqzZs3T6dPn1Zra6v8fr9eeOEFNTY2BvUcOTk5\namxs1KuvvqqGhgbl5ORo69atMrMwTw+EWbRLDITDhQsXzOfzWUJCgi1evNjefvvtoNYFAgFraGiw\ntLQ0mz17ttXX11sgEAjztOETCASsvr7e7rrrLktLS7MdO3Zc8dhTTz1lcXFx9vDDD1tHR0fQz9vX\n12dPP/20xcfH25OlpWaHD4djfCAiCCG+durr62327NmWlpZmDQ0NNxWy8+fPm8/ns4kTJ1pRUZEd\nPHgwDJOG18GDB23ZsmU2efJkq6mpsfPnz193u5MnT1pZWZl5PB4rKyuzM2fOBP0ax48ft84f/9gs\nJsbsiSfMPv54tMYHIoYQ4mvj4MGDVlRUZBMnTjSfz3fDHX8oLkVi/PjxIUciWs6cOXPFzCdPngxq\nXWtrqxUWFlpiYqLV1NRccR31K/3hD2YPPGA2aZKZz2d24cLNDQ9EASHEmHfu3Gf25JNPWmxsrJWU\nlIR0ii9Y+/bts9zcXJs+fXrokYiQ/v5+q6mpsenTp9vChQutpaUl5Oe4dCp11qxZlp2dbbt27Qpl\nsVlDg9ns2WYZGSP/BsYAQogx6+JFsxdfNEtL67PFix+0xsbGkNbv2LHD9u7dG/T2w8PDVl9fbzNn\nzrSsrCx74403Qh05bHbu3GlZWVk2c+ZMq6+vt+Hh4Vt6vs8//9x8Pp/Fx8dbcXGxHTlyJJTFI0eF\n8fFmy5ebHTp0S7MA4UYIMSbt3GmWlWU2c6ZZfb3Zzez3q6urLSYmxh599FE7fvx40Ov6+vrM5/PZ\nhAkTrLi42Nra2kJ/8VHS1tZmxcXFNmHCBPP5fKP+kYYTJ05YWVmZxcXFmdfrtd7e3lAWm5WVjVw/\nrKgwO3t2VGcDRgshxJjS1mZWXGw2YcLIQcet7vfff/99Ky0ttdjYWPN6vXbu3Lmg1x47dsxKSkq+\nWBtSJG5Rb2+veb1ei42NtdLSUjt27FhYX6+lpcUWLVpkycnJVltbaxcvXgx+8Ztvmn3zm2aJiWa1\ntWZDQ+EbFLgJhBBjQm+vmddrFhtrVlpqNtr7/b1799o999xjSUlJIe/o9+zZY/Pnz7+5SITo4sWL\nVltba8nJybZgwQLbs2dP2F7rakNDQ7Zp0yYrzc214aIisyA/kmJmI4fs9fVmM2aYzZ1rtnt3+AYF\nQkQIcVu7eHHkICI52WzBArNw7veHhobM7/fbjBkzLDc315qamoJeOzg4aH6/31JSUiwvLy+ktcFq\namqyvLw8S0lJMb/fb4ODg6P+GkHp6TH70Y/M4uLMfvADs9Ong1/b3W1WXm7m8Zhd9plGIJoIIW5b\nTU1mublmKSlmfn/kzqh98sknVlVVZXFxcVZSUhLS9cOenh7zer3m8XhCXnsjx48ft5KSEvN4POb1\neq2np+eWn3NUvP/+yOF5QoJZVVVo56n/+Eez2/Cdt3ATt1jDbefPf5ZWrJCWL5eWLpU6OqSKCikm\nJjKvn5iYqJqaGh06dEiBQEDz588P+rv5kpKSVFdXp8OHD2toaCiktVfr6+vTunXrNH/+fA0NDenw\n4cOqq6tTUlLSzfxZoy8jQ2pokHbulHbvlubOlbZulYK55VpurnTZbe6AqIp2iTF2DBw1W5phtvmq\nj+n1t5ktnmP270dvvHaww+zBRLPFz5l9etmNXgaOmi3NNNvyJ7PBQbMNG8wmTzYrLDRrbQ3P3xGq\nPXv22Lx58+zOO+8M+ZZrO3bssDlz5oS09tJn+VJTU+3uu+++4rZot62hoZHD9hkzzO6/3+ytt4Jc\n12P20g/NMhPNNN4sJdvsh5vNzkbptC+cRAgRtFsO4VQzTTb7RavZpRxcHsLhYbOSErOXXx75bPbt\nZHBw0Gpra23atGlWUFBgbwW7ozezgYEBq62ttSlTplhBQYEdOHDghtseOHDACgoKbMqUKdd8S8aY\n0NPz/+9qKisbuSZ4I4Fesw3LzNL/zmz3e2afnzdr/53ZP2SYFfzM7KNb+ywkECxOjSJyUqS/Xyht\nqpRaP7324fHjR86yfe970rhxkR/vy8TGxqqyslKdnZ0qLCzU0qVLtXr1anV3d3/l2ri4OFVWVqq9\nvV15eXlasmTJNWu7u7u1evVqLVmyRHl5edf9lowxISlJqquTDh2SPvpo5PRpdbU0MHDttn/6b+ml\nz6Wt9dK35kqTEqTsv5W2vCwFXpX+672Ijw83EUJEToz07X+Vvvup5H1eOjcGv70nOTlZdXV1am1t\nVVdXlzIyMlRdXa2B6+3or5KamvrF1z11dnYqIyND69ev1/r165WRkaHOzk61tLTI7/crNTU1An9N\nGM2dO3Ld0O+XXnpJKiiQ9u27bAOTDu+WJi+X5k+7cu3UBdIjM6Td/ysNR3JouIoQIjRnpIrskSO2\nSz/xC6Tmj4Nb7vkryfdr6S8vSr/6HykQ3mnDJi8vT01NTXrllVe0detWLViwQNu3bw9qbX5+vvbv\n36+NGzdq27Zt2rZtm55//nnt379f+fn5YZ48gsaNk1atktrbpe98R+rsvOzBIelsjzQlVZpw9cJ4\n6c5p0qdnpMHIjQt3EUKEZqa0uWPkjYGXfvrbpMUpwT/FHX8j1a2WtvxEauoJ26QRsWLFCh05ckTl\n5eVas2aNiouL1dbW9pXrPB6PHn/8cXV2dqqzs1Nr166Vx+OJwMRRMGmS9POfS2vWXPbLWClpmnT+\n7HVi1y99+Kk09Q5pjJ0ZxthECDG6BqWdVdI3EqRx8dKyf5K6rj5rOF568J+l75v0k19KH43x018T\nJ05UVVWV2tvblZ6ervvuu09r167Vxx9/9WGyx+P5+gbwS42TcldIvb+T3j135UOftUk7P5K+fZ/k\n4n8NIo4QYlT1HZT+7W3J3y71HpbmvSn9uuXa7cYnS1V1UsKb0nufRHzMsLh0DbC5uVltbW3Kzs5W\nXV2dhofHeOnDJfO7Uvk06fv/KDV2SBf6pc69UvlqyVZKq+ZFe0I4ghBiVE25X/r9Xulb35Cm/bWU\nnymlTLr+tklLpE0/kxJus3eI3qpL1wCfe+45bdiwQQ888IB6e3ujPdbtZ9x0qeq30rNzpJ8ukSYn\nSAufkFJ+Ku1+TprB7gmRMc4smNtAACEKSO+8KP3qrPSbf5HucPQUV29vr1577TWtXbs22qMAuAFC\niFFnf5F++wvp96nSL5+Qkh2NIICxIUJ3b4Qzzkv/USl1PiJteuQ674wHgNsMR4QYVV2vSAtXSWcu\n+92qN6T/fDhqIwHAlyKEAACn8bYsAIDTCCEAwGmEEADgNEIIAHAaIQQAOI0QAgCcRggBAE4jhAAA\npxFCAIDTCCEAwGmEEADgNEIIAHAaIQQAOI0QAgCcRggBAE4jhAAApxFCAIDTCCEAwGmEEADgNEII\nAHAaIQQAOI0QAgCcRggBAE4jhAAApxFCAIDTCCEAwGmEEADgNEIIAHAaIQQAOI0QAgCcRggBAE4j\nhAAApxFCAIDTCCEAwGmEEADgNEIIAHAaIQQAOI0QAgCcRggBAE4jhAAApxFCAIDTCCEAwGmEEADg\nNEIIAHAaIQQAOI0QAgCcRggBAE4jhAAApxFCAIDTCCEAwGmEEADgNEIIAHAaIQQAOI0QAgCcRggB\nAE4jhAAAp/0fNQEfvedJNR0AAAAASUVORK5CYII=\n",
       "prompt_number": 52,
       "text": [
        "<rdkit.Chem.rdchem.Mol at 0x27c60c0>"
       ]
      }
     ],
     "prompt_number": 52
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "mol = Chem.MolFromSmiles('[NH2+]=CC=C[O-]')"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [],
     "prompt_number": 53
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "mol"
     ],
     "language": "python",
     "metadata": {},
     "outputs": [
      {
       "metadata": {},
       "output_type": "pyout",
       "png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAYAAABNcIgQAAAN2UlEQVR4nO3de0yVd57H8Y9yKxYU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\nAAAASUVORK5CYII=\n",
       "prompt_number": 54,
       "text": [
        "<rdkit.Chem.rdchem.Mol at 0x27c6210>"
       ]
      }
     ],
     "prompt_number": 54
    },
    {
     "cell_type": "code",
     "collapsed": false,
     "input": [
      "# In principle both of the above resonance structure should match a 'C=[NH2+]' query on (0,1)"
     ],
     "language": "python",
     "metadata": {},
     "outputs": []
    }
   ],
   "metadata": {}
  }
 ]
}