Skip to content

Instantly share code, notes, and snippets.

@ptosco

ptosco/DeuteriumTritium.ipynb

Created August 6, 2016 07:07
Show Gist options
  • Save ptosco/d13b82b75f10d9a602e45d815215a98f to your computer and use it in GitHub Desktop.
Save ptosco/d13b82b75f10d9a602e45d815215a98f to your computer and use it in GitHub Desktop.
Download ZIP
Label deuterium and tritium using new C++/Python code
Display the source blob
Display the rendered blob
Raw
DeuteriumTritium.ipynb
{
"cells": [
{
"cell_type": "code",
"execution_count": 1,
"metadata": {
"collapsed": false
},
"outputs": [],
"source": [
"import rdkit\n",
"from rdkit import Chem\n",
"from rdkit.Chem import rdmolops, rdDepictor, Draw\n",
"from rdkit.Chem.Draw import rdMolDraw2D\n",
"from rdkit.Chem.Draw.MolDrawing import MolDrawing, DrawingOptions\n",
"from rdkit.Chem.Draw import IPythonConsole\n",
"from IPython.display import SVG"
]
},
{
"cell_type": "code",
"execution_count": 2,
"metadata": {
"collapsed": true
},
"outputs": [],
"source": [
"DrawingOptions.atomLabelDeuteriumTritium = False"
]
},
{
"cell_type": "code",
"execution_count": 3,
"metadata": {
"collapsed": false
},
"outputs": [],
"source": [
"deuterium = Chem.MolFromSmiles('C([2H])([2H])([2H])[2H]')"
]
},
{
"cell_type": "code",
"execution_count": 4,
"metadata": {
"collapsed": false
},
"outputs": [
{
"data": {
"image/png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAYAAABNcIgQAAAKyklEQVR4nO3df0zUhR/H8RcguXI7\nfqg1GGWum5UKFgOjDBa0U4Rpcn+ktElrrPyjNmv3h1vrD/urH5upfzf7I5s2mpxCY67bDqeSPyh2\nY5RRFJmBUaHIcsipd98/IqdLv3Fwdx+49/Px3x3H5/P+fP64J5/PfbhPWjQajQoAAKPSnR4AAAAn\nEUIAgGmEEABgGiEEAJhGCAEAphFCAIBphBAAYBohBACYRggBAKYRQgCAaYQQAGAaIQQAmEYIAQCm\nEUIAgGmEEABgGiEEAJhGCAEAphFCAIBphBAAYBohBACYRggBAKYRQgCAaYQQAGAaIQQAmEYIAQCm\nEUIAgGmEEABgGiEEAJhGCAEAphFCAIBphBAAYBohBACYRggBAKYRQgCAaYQQAGAaIQQAmEYIAQCm\nEUIAgGmEEABgGiEEAJhGCAEAphFCAIBphBAAYBohBACYRggBAKbNcXoAIK5GurR/T7sGJx4WeX3y\nLP7n+WGV+Txa/K/X3+b52Y79AEwaIUQK6VdgT68ebvSpPlsTb+771dVYr2KnR0sq9gMQC06NInX0\n96m7qEzF2ROPs4tVVjSo4YtODuUA9gMQE44IkToWe+S75bxev/q68zW/1KmBHMJ+AGJCCJGiRtS1\nv1l/VjbKky1pRJK61byj+zavLUrmYEnGfgD+CyFECupXYMffb/71N84PSlKRvHe4SCQ1sR+AySCE\nSC0TV0su8PpUb/nyR/YDMGlcLIPUcdObv2eab/7j4+PxmckJcdwPgAUcESJljPzUq0FJg807dPMn\nYEVenzw5k1/OhQsX9Mknn6ikpESlpaXKzMyM96gJFa/9AFiRFo1Go04PAcw0Z8+eVXt7u8bHx1Ve\nXq6lS5c6PRKABCGEwB1EIhGFQiF9+eWXysnJUWVlpfLz850ea1J+//13zZ8/XxkZGU6PAsx4hBD4\nD2NjYzp58qRCoZAeeeQRVVRUaN68eU6PdVuXL1/W8ePH9e2336qurk4PPvig0yMBMx4hBCZpaGhI\nR44c0dDQkEpKSrRy5UrNmTMzPmb/5+i1o6NDubm5qqqqUl5entNjAbMCIQRi9OOPPyoYDCo9PV3l\n5eVasmSJo/OcPXtWwWBQ4XCYzzOBKSCEwBRcu3ZNXV1dOnnypPLy8lRZWakFCxYkdYYLFy7oyJEj\nOnfunIqLi1VWVjbrrnAFZgJCCEzD6Oiojh49qh9++EFLly5VaWmpcnNzE7rOK1euqLOzU19//bUW\nLVqkZ599Vi6XK6HrBFIZIQTi4Ndff9X777+vffv26e2339aWLVvi/vlhJBJRT0+Pjh8/LpfLpWee\neUYFBQVxXQdgESEE4iQajWrv3r3atm2bsrKytHPnTq1duzYuyw4Gg3rzzTe1ZcsWlZSUaPny5UpL\nS4vLsgHr+Io1IE7S0tLU0NCgvr4+bdq0SXV1dfJ4PDpz5syUl9nX16fnn39e1dXVeuKJJ+T1elVY\nWEgEgTgihECczZs3T9u3b1dPT49ycnK0YsUKbd26VaOjo5NexuXLl7V9+3YVFhbq4sWLCoVC2r17\nt7KyshI4OWATIQQSxO12q6mpSYcPH1Z7e7seeugh7d69W9evX7/j70SjUX388cdyu9369NNPdeDA\nAQUCAf4lAkggPiMEkuDatWv66KOP9NZbb+n+++/Xrl27VF5efstrOjs7tXXrVn333Xfatm2b3njj\nDd11110OTQzYwREhkARz5szRK6+8ot7eXj399NOqqqrSunXr9PPPP2tgYEANDQ168skn5Xa7b4SQ\nCALJwREh4ICenh69/vrr6ujokCStWrVKu3bt0vLlyx2eDLCHEAIOaWtr0/r16yVJLS0tqqmpcXgi\nwKaZ8Y3BgDFnzpzRCy+8oPfee0/RaFSbNm1SR0eHCgsLnR4NMIcQAkk2PDysdevWqa6uTj6fT9Lf\n/y+4fv16nTp1Svfee6/DEwK2cGoUSKJwOKzVq1crEokoEAho7ty5kqSrV6+qurpaV65cUTAYvPE8\ngMTjqlEgiV599VX98ssvOnDgwC2xy8zM1GeffaY//vhDL7/8soMTAvYQQiBJ3nnnHTU1NamlpUUL\nFy78189zc3PV0tKi1tZWvfvuuw5MCNjEqVEgCfx+vzZu3Ci/36/a2tr/+9pAIKDa2lrt3btXGzdu\nTNKEgF0cEQIJFgqFtHnzZu3cufM/IyhJHo9HH3zwgV566SV1dnYmYULANo4IgQT67bfftHLlSq1Z\ns0YffvhhTL/72muvye/369SpU9x3EEggQggkyNjYmCorK+VyudTW1hbzjXqvX7+u5557TufPn9ex\nY8d0zz33JGhSwDZOjQIJEI1G1djYqEuXLqmpqWlKd6vPyMjQvn37FA6H1dDQIP5mBRKDEAIJcOLE\nCS1btkytra3Kzs6e8nJcLpf8fr8ef/xxnThxIn4DAriBEAJx9v333+v06dPavHmz3G73tJfndrv1\n4osv6vTp09O62z2A2yOEQBwNDQ3p8OHDqqqq0gMPPBC35RYUFMjj8eiLL77Q+fPn47ZcAIQQiJu/\n/vpLBw8e1IoVK1RUVBT35S9btkyPPfaYDh06pNHR0bgvH7CKEAJxcPXqVTU3N2vhwoWqqKhI2Hoq\nKiqUl5en5uZmhcPhhK0HsIQQAtMUjUbV1tamSCSi2tpapaWlJWxdaWlpqqmpUXp6uj7//HOuJAXi\ngBAC03T06FENDAyorq4uKXeNyMzM1IYNGzQ0NKRjx44lfH1AqiOEwDR88803CoVC2rBhg7KyspK2\nXpfLJa/Xq1AopO7u7qStF0hFhBCYooGBAQUCAa1evVr5+flJX/99992n6upqBYNBnTt3LunrB1IF\nIQSm4NKlSzp06JBKS0v16KOPOjbHkiVLVFpaqtbWVo2MjDg2BzCbEUIgRuFwWAcPHlRBQYGeeuop\np8fRqlWrtGjRIvn9fo2Pjzs9DjDrEEIgRp2dncrIyFBNTU1CrxCNxZo1a5SZmamvvvrK6VGAWYe7\nTwAxikQiGh8f19133+30KLcYGxvT3LlzlZ7O37dALAghAMC02O8NA8x2I13av6ddgxMPi7w+eRb/\n8/ywynweLf7X62/zvJNSYRuAGYIQwph+Bfb06uFGn+qzNRGI/epqrFex06NNWipsAzBz8GECbOnv\nU3dRmYqzJx5nF6usaFDDF50cKkapsA3ADMIRIWxZ7JHvlnOD/errztf8UqcGmoJU2AZgBiGEMGxE\nXfub9WdlozzZkkYkqVvNO273lWXxv61SfKTCNgDOIoQwql+BHX8HpP7GOUZJKpL3DheazDypsA2A\n8wgh7Jm44nKB16f62XoJZSpsAzBDcLEMbLkpIJ7ZGpBU2AZgBuGIEKaM/NSrQUmDzTt086doRV6f\nPDlOTRWbVNgGYCbhm2UAAKZxahQAYBohBACYRggBAKYRQgCAaYQQAGAaIQQAmEYIAQCmEUIAgGmE\nEABgGiEEAJhGCAEAphFCAIBphBAAYBohBACYRggBAKYRQgCAaYQQAGAaIQQAmEYIAQCmEUIAgGmE\nEABgGiEEAJhGCAEAphFCAIBphBAAYBohBACYRggBAKYRQgCAaYQQAGAaIQQAmEYIAQCmEUIAgGmE\nEABgGiEEAJhGCAEAphFCAIBphBAAYBohBACYRggBAKYRQgCAaYQQAGAaIQQAmEYIAQCmEUIAgGmE\nEABg2v8Ay4OY4CisAAYAAAAASUVORK5CYII=\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x1c6ccb42760>"
]
},
"execution_count": 4,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"deuterium"
]
},
{
"cell_type": "code",
"execution_count": 5,
"metadata": {
"collapsed": false
},
"outputs": [],
"source": [
"tritium= Chem.MolFromSmiles('C([3H])([3H])([3H])[3H]')"
]
},
{
"cell_type": "code",
"execution_count": 6,
"metadata": {
"collapsed": false
},
"outputs": [
{
"data": {
"image/png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAYAAABNcIgQAAAK2ElEQVR4nO3db0xVhR/H8Q8guXK7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\nQgCAaYQQAGAaIQQAmEYIAQCm/RcPhItA+PYKbAAAAABJRU5ErkJggg==\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x1c6cceaa3a0>"
]
},
"execution_count": 6,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"tritium"
]
},
{
"cell_type": "code",
"execution_count": 7,
"metadata": {
"collapsed": true
},
"outputs": [],
"source": [
"DrawingOptions.atomLabelDeuteriumTritium = True"
]
},
{
"cell_type": "code",
"execution_count": 8,
"metadata": {
"collapsed": false
},
"outputs": [
{
"data": {
"image/png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAYAAABNcIgQAAAKTElEQVR4nO3dX0zV9R/H8Rf/cuV2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\n8G0AAAAASUVORK5CYII=\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x1c6ccb42760>"
]
},
"execution_count": 8,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"deuterium"
]
},
{
"cell_type": "code",
"execution_count": 9,
"metadata": {
"collapsed": false
},
"outputs": [
{
"data": {
"image/png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAYAAABNcIgQAAAJb0lEQVR4nO3dS0jUex/H8Y+3ooKx\nggrFioNTdLeL3XNIQRPtvrBOkBFRmwKLFm4K2lWbLotWUYuCCqOmNCQSxjA0zZIpiu7QzaNTVCqF\nNU7Os3h4gg6e56TOzL/8vl9LdX6/r7N5+5uZv/+4cDgcFgAARsU7PQAAAE4ihAAA0wghAMA0QggA\nMI0QAgBMI4QAANMIIQDANEIIADCNEAIATCOEAADTCCEAwDRCCAAwjRACAEwjhAAA0wghAMA0QggA\nMI0QAgBMI4QAANMIIQDANEIIADCNEAIATCOEAADTCCEAwDRCCAAwjRACAEwjhAAA0wghAMA0QggA\nMI0QAgBMI4QAANMIIQDANEIIADCNEAIATCOEAADTCCEAwDRCCAAwjRACAEwjhAAA0wghAMA0QggA\nMI0QAgBMI4QAANMIIQDANEIIADCNEAIATEt0egAgNtrUdPaEqv/q4Vup2dry52wNj/VIjuB5AP4u\nLhwOh50eAoiptiadPfFeC3bn6g+nZ3ESzwMgiZdGAQDGEUIAgGmEEABgGiEEAJhGCAEAphFCAIBp\nhBDoQWtrq+rq6tTV1eX0KP3W1dWluro6tba2Oj0K8EviOkKgB2/evNG1a9cUCoXk8Xg0adIkp0fq\nk0ePHqmmpkaJiYnKy8tTWlqa0yMBvxxCCPyD7u5u+f1+1dXVacSIEcrOzlZqaqrTY/2UQCCg6upq\nvX37VpmZmZo/f74SEhKcHgv4JRFC4F90dnaqvr5efr9fkyZNksfj0bBhw5weq0e/06zAr4IQAj8p\nEAjo+vXrCgQCyszM1Lx585SY+Gv8u97/nV5ra2s1cuRI5eTkKCUlxemxgN8CIQR66fnz5/L5fIqP\nj1dWVpYmTpzo6DwvX76Uz+dTMBhUVlaWpkyZ4ug8wO+GEAJ9EAqF1NTUpPr6eqWkpGjp0qUaNWpU\nTGf48OGDrl+/rtevX2v27NlasGCBkpKSYjoDMBAQQqAfOjo6VFNTo6dPnyojI0Nz5sxRcnJyVPds\nb2/XnTt3dPfuXU2YMEEej0culyuqewIDGdcRAv3gcrm0fPlyFRUVqaWlRenp6Tp27JhCoVDE9wqF\nQjp27JjS09PV0tKioqIiLV++nAgC/cSJEIiQcDis06dPq7S0VMnJyTp06JAKCgoisrbP59OuXbvU\n3NysvXv3aseOHVwOAUQIJ0IgQuLi4lRcXKxnz55p/fr1Wrt2rXJzc/Xw4cM+r/ns2TMVFRUpPz9f\nS5cu1fPnz1VSUkIEgQgihECEDRs2TPv27dP9+/c1YsQIZWRkqKSkRB0dHT+9xufPn7Vv3z5Nnz5d\nHz9+lN/v19GjR6P+/iNgESEEosTtdqusrExXr15VdXW10tPTdfToUX379u0fHxMOh3Xq1Cm53W6d\nO3dOFy5cUFVVFZdEAFHEe4RADIRCIZ08eVJ79uzR2LFjdeTIEWVlZf3wM42NjSopKdGjR49UWlqq\nXbt2adCgQQ5NDNjBiRCIgcTERG3btk2PHz/WkiVLlJOToxUrVujFixdqbm5WcXGxFi5cKLfb/T2E\nRBCIDU6EgAPu37+vnTt3qra2VpK0ePFiHTlyRNOmTXN4MsAeQgg4pLKyUitXrpQklZeXR+xSCwC9\n82v8x2DAmIcPH2rDhg06ePCgwuGw1q9fr9raWk2fPt3p0QBzCCEQY+/fv9eKFSu0Zs0a7d69W9J/\nrxdcuXKlGhoaNHr0aIcnBGzhpVEghoLBoPLy8tTd3a2qqioNHjxYktTV1aX8/Hx9+fJFPp/v+9cB\nRB+fGgViaPv27Xr16pUuXLjwQ+ySkpJ0/vx5vXv3Tlu3bnVwQsAeQgjEyP79+1VWVqby8vIeb9k0\ncuRIlZeXq6KiQgcOHHBgQsAmXhoFYsDr9WrdunXyer0qLCz8vz9bVVWlwsJCnT59WuvWrYvRhIBd\nnAiBKPP7/dq4caMOHz78rxGUpNzcXB06dEibN29WY2NjDCYEbONECERRa2ur5s2bp2XLlun48eO9\neuyOHTvk9XrV0NCgtLS0KE0IgBACUdLZ2ans7Gy5XC5VVlYqMbF3Vyt9+/ZNq1atUktLi27cuKGh\nQ4dGaVLANl4aBaIgHA5ry5Ytam9vV1lZWa8jKEkJCQk6c+aMgsGgiouLxd+sQHQQQiAKbt68qalT\np6qiokLDhw/v8zoul0ter1ezZs3SzZs3IzcggO8IIRBhT5480a1bt7Rx40a53e5+r+d2u7Vp0ybd\nunWrX3e7B9AzQghEUCAQ0NWrV5WTk6Nx48ZFbN20tDTl5ubq2rVramlpidi6AAghEDGfPn3SpUuX\nlJGRoRkzZkR8/alTp2rmzJm6fPmyOjo6Ir4+YBUhBCKgq6tLFy9e1KhRo+TxeKK2j8fjUUpKii5e\nvKhgMBi1fQBLCCHQT+FwWJWVleru7lZhYaHi4uKitldcXJwKCgoUHx+vK1eu8ElSIAIIIdBPNTU1\nam5u1po1a2Jy14ikpCStXr1agUBAN27ciPp+wEBHCIF+ePDggfx+v1avXq3k5OSY7etyubR27Vr5\n/X7du3cvZvsCAxEhBPqoublZVVVVysvLU2pqasz3HzNmjPLz8+Xz+fT69euY7w8MFIQQ6IP29nZd\nvnxZc+fO1eTJkx2bY+LEiZo7d64qKirU1tbm2BzA74wQAr0UDAZ16dIlpaWladGiRU6Po8WLF2v8\n+PHyer36+vWr0+MAvx1CCPRSY2OjEhISVFBQENVPiPbGsmXLlJSUpNu3bzs9CvDb4e4TQC91d3fr\n69evGjJkiNOj/KCzs1ODBw9WfDx/3wK9QQgBAKb1/t4wwIDUpqazJ1T9Vw/fSs3Wlj9na3isR+qT\ngfJ7ALHDiRD4u7YmnT3xXgt25+oPp2fpj4HyewBRxpsJAADTCCEAwDRCCAAwjRACAEwjhAAA0wgh\nAMA0QggAMI3rCAEApnEiBACYRggBAKYRQgCAaYQQAGAaIQQAmEYIAQCmEUIAgGmEEABgGiEEAJhG\nCAEAphFCAIBphBAAYBohBACYRggBAKYRQgCAaYQQAGAaIQQAmEYIAQCmEUIAgGmEEABgGiEEAJhG\nCAEAphFCAIBphBAAYBohBACYRggBAKYRQgCAaYQQAGAaIQQAmEYIAQCmEUIAgGmEEABgGiEEAJhG\nCAEAphFCAIBphBAAYBohBACYRggBAKYRQgCAaYQQAGAaIQQAmEYIAQCmEUIAgGmEEABgGiEEAJj2\nH+I/vRh+ACGGAAAAAElFTkSuQmCC\n",
"text/plain": [
"<rdkit.Chem.rdchem.Mol at 0x1c6cceaa3a0>"
]
},
"execution_count": 9,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"tritium"
]
},
{
"cell_type": "code",
"execution_count": 10,
"metadata": {
"collapsed": false
},
"outputs": [],
"source": [
"def drawMol2DCpp(mol, labelDeuteriumTritium):\n",
" drawer = rdMolDraw2D.MolDraw2DSVG(200,200)\n",
" opts = drawer.drawOptions()\n",
" opts.atomLabelDeuteriumTritium = labelDeuteriumTritium\n",
" rdDepictor.Compute2DCoords(mol)\n",
" drawer.DrawMolecule(mol)\n",
" drawer.FinishDrawing()\n",
" svg = drawer.GetDrawingText()\n",
" return svg.replace('svg:','')"
]
},
{
"cell_type": "code",
"execution_count": 11,
"metadata": {
"collapsed": false
},
"outputs": [
{
"data": {
"image/svg+xml": [
"<svg baseProfile=\"full\" height=\"200px\" version=\"1.1\" width=\"200px\" xml:space=\"preserve\" xmlns:rdkit=\"http://www.rdkit.org/xml\" xmlns:svg=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\">\n",
"<rect height=\"200\" style=\"opacity:1.0;fill:#FFFFFF;stroke:none\" width=\"200\" x=\"0\" y=\"0\"> </rect>\n",
"<path d=\"M 100,90.4493 153.175,59.7487\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 100,90.4493 46.825,59.7487\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 100,90.4493 60.772,137.199\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 100,90.4493 139.228,137.199\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<text style=\"font-size:15px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"153.175\" y=\"62.8005\"><tspan style=\"baseline-shift:super;font-size:11.25px;\">2</tspan><tspan>H</tspan></text>\n",
"<text style=\"font-size:15px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"28.8178\" y=\"62.8005\"><tspan style=\"baseline-shift:super;font-size:11.25px;\">2</tspan><tspan>H</tspan></text>\n",
"<text style=\"font-size:15px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"44.8458\" y=\"153.699\"><tspan style=\"baseline-shift:super;font-size:11.25px;\">2</tspan><tspan>H</tspan></text>\n",
"<text style=\"font-size:15px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"137.147\" y=\"153.699\"><tspan style=\"baseline-shift:super;font-size:11.25px;\">2</tspan><tspan>H</tspan></text>\n",
"</svg>"
],
"text/plain": [
"<IPython.core.display.SVG object>"
]
},
"execution_count": 11,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"SVG(drawMol2DCpp(deuterium, False))"
]
},
{
"cell_type": "code",
"execution_count": 12,
"metadata": {
"collapsed": false
},
"outputs": [
{
"data": {
"image/svg+xml": [
"<svg baseProfile=\"full\" height=\"200px\" version=\"1.1\" width=\"200px\" xml:space=\"preserve\" xmlns:rdkit=\"http://www.rdkit.org/xml\" xmlns:svg=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\">\n",
"<rect height=\"200\" style=\"opacity:1.0;fill:#FFFFFF;stroke:none\" width=\"200\" x=\"0\" y=\"0\"> </rect>\n",
"<path d=\"M 100,90.4493 153.175,59.7487\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 100,90.4493 46.825,59.7487\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 100,90.4493 60.772,137.199\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 100,90.4493 139.228,137.199\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<text style=\"font-size:15px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"153.175\" y=\"62.8005\"><tspan style=\"baseline-shift:super;font-size:11.25px;\">3</tspan><tspan>H</tspan></text>\n",
"<text style=\"font-size:15px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"28.8178\" y=\"62.8005\"><tspan style=\"baseline-shift:super;font-size:11.25px;\">3</tspan><tspan>H</tspan></text>\n",
"<text style=\"font-size:15px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"44.8458\" y=\"153.699\"><tspan style=\"baseline-shift:super;font-size:11.25px;\">3</tspan><tspan>H</tspan></text>\n",
"<text style=\"font-size:15px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"137.147\" y=\"153.699\"><tspan style=\"baseline-shift:super;font-size:11.25px;\">3</tspan><tspan>H</tspan></text>\n",
"</svg>"
],
"text/plain": [
"<IPython.core.display.SVG object>"
]
},
"execution_count": 12,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"SVG(drawMol2DCpp(tritium, False))"
]
},
{
"cell_type": "code",
"execution_count": 13,
"metadata": {
"collapsed": false
},
"outputs": [
{
"data": {
"image/svg+xml": [
"<svg baseProfile=\"full\" height=\"200px\" version=\"1.1\" width=\"200px\" xml:space=\"preserve\" xmlns:rdkit=\"http://www.rdkit.org/xml\" xmlns:svg=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\">\n",
"<rect height=\"200\" style=\"opacity:1.0;fill:#FFFFFF;stroke:none\" width=\"200\" x=\"0\" y=\"0\"> </rect>\n",
"<path d=\"M 100,89.5294 161.667,53.9259\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 100,89.5294 38.333,53.9259\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 100,89.5294 55.6974,142.327\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 100,89.5294 144.303,142.327\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<text style=\"font-size:15px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"161.667\" y=\"57.6728\"><tspan>D</tspan></text>\n",
"<text style=\"font-size:15px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"25.3318\" y=\"57.6728\"><tspan>D</tspan></text>\n",
"<text style=\"font-size:15px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"42.9035\" y=\"157.327\"><tspan>D</tspan></text>\n",
"<text style=\"font-size:15px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"144.095\" y=\"157.327\"><tspan>D</tspan></text>\n",
"</svg>"
],
"text/plain": [
"<IPython.core.display.SVG object>"
]
},
"execution_count": 13,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"SVG(drawMol2DCpp(deuterium, True))"
]
},
{
"cell_type": "code",
"execution_count": 14,
"metadata": {
"collapsed": false
},
"outputs": [
{
"data": {
"image/svg+xml": [
"<svg baseProfile=\"full\" height=\"200px\" version=\"1.1\" width=\"200px\" xml:space=\"preserve\" xmlns:rdkit=\"http://www.rdkit.org/xml\" xmlns:svg=\"http://www.w3.org/2000/svg\" xmlns:xlink=\"http://www.w3.org/1999/xlink\">\n",
"<rect height=\"200\" style=\"opacity:1.0;fill:#FFFFFF;stroke:none\" width=\"200\" x=\"0\" y=\"0\"> </rect>\n",
"<path d=\"M 100,89.1106 165.393,51.356\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 100,89.1106 34.6071,51.356\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 100,89.1106 52.8816,145.264\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<path d=\"M 100,89.1106 147.118,145.264\" style=\"fill:none;fill-rule:evenodd;stroke:#000000;stroke-width:2px;stroke-linecap:butt;stroke-linejoin:miter;stroke-opacity:1\"/>\n",
"<text style=\"font-size:15px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"165.393\" y=\"55.6799\"><tspan>T</tspan></text>\n",
"<text style=\"font-size:15px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"23.6047\" y=\"55.6799\"><tspan>T</tspan></text>\n",
"<text style=\"font-size:15px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"41.8792\" y=\"159.32\"><tspan>T</tspan></text>\n",
"<text style=\"font-size:15px;font-style:normal;font-weight:normal;fill-opacity:1;stroke:none;font-family:sans-serif;text-anchor:start;fill:#000000\" x=\"147.118\" y=\"159.32\"><tspan>T</tspan></text>\n",
"</svg>"
],
"text/plain": [
"<IPython.core.display.SVG object>"
]
},
"execution_count": 14,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"SVG(drawMol2DCpp(tritium, True))"
]
}
],
"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": "3.5.1"
}
},
"nbformat": 4,
"nbformat_minor": 0
}
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment