FragmentOnSomeBonds

FragmentOnSomeBonds.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "from rdkit import Chem\n",
    "from rdkit.Chem.Draw import IPythonConsole, MolsToGridImage"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "I have put explicit bonds in the SMILES definition to facilitate comprehension:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "mol = Chem.MolFromSmiles(\"O-C-C-S-C-C-C-N\")\n",
    "mol1 = Chem.Mol(mol)\n",
    "mol2 = Chem.Mol(mol)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x18110aa4ca8>"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mol1"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "`Chem.FragmentOnSomeBonds()` will fragment according to all permutations of `numToBreak` bonds at a time (`numToBreak` defaults to 1), and return tuple of molecules with `numToBreak` cuts applied.  By default, `addDummies=True`, so empty valences are filled with dummy atoms:"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Let's set `numToBreak` to 2. The permutations of `numToBreak` bonds over `n` possibilities are `n! / (numToBreak! * (n - numToBreak)!)`. So replacing `n` with 4 and `numToBreak` yields 6 permutations."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [],
   "source": [
    "mol2_f_tuple = Chem.FragmentOnSomeBonds(mol2, (0, 2, 3, 6), numToBreak=2)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Indeed, we get 6 results:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(<rdkit.Chem.rdchem.Mol at 0x1810b9ded40>,\n",
       " <rdkit.Chem.rdchem.Mol at 0x1810b9dece8>,\n",
       " <rdkit.Chem.rdchem.Mol at 0x18110aa2768>,\n",
       " <rdkit.Chem.rdchem.Mol at 0x18110aa28c8>,\n",
       " <rdkit.Chem.rdchem.Mol at 0x18110aa2920>,\n",
       " <rdkit.Chem.rdchem.Mol at 0x18110aa2978>)"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mol2_f_tuple"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Each of these results corresponds to one of 6 doublets of broken bonds:"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Broken bonds: 0, 2"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x1810b9ded40>"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mol2_f_tuple[0]"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Broken bonds: 0, 3"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x1810b9dece8>"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mol2_f_tuple[1]"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Broken bonds: 2, 3"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x18110aa2768>"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mol2_f_tuple[2]"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Broken bonds: 0, 6"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x18110aa28c8>"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mol2_f_tuple[3]"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Broken bonds: 2, 6"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x18110aa2920>"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mol2_f_tuple[4]"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Broken bonds: 3, 6"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAYAAABNcIgQAAAUkElEQVR4nO3df1AU9/3H8echolYTlChGK3EawYL4Y8zFYMBmrB0VFYzTqdrWSqakI8lEcmeMhqkJcKlt1KSR05k62OnVWG0z6HwnGVCuUZOoMSMRaxN/8eNKjIe/BZNoNTmE/f6BGjAmBcLdAft6zNwMt7ef/bxhlnvd57O7txbDMAxERERMKiTYBYiIiASTglBERExNQSgiIqamIBQREVNTEIqIiKkpCEVExNQUhCIiYmoKQhERMTUFoYiImJqCUERETE1BKCIipqYgFBERU1MQioiIqSkIRUTE1BSEIiJiagpCERExNQWhiIiYmoJQRERMTUEoIiKmpiAUERFTUxCKiIipKQhFRMTUFIQiImJqCkIRETG10GAXINKheIpwbD4IQFRyJukJEUEuSET8zWIYhhHsIkQ6BE8Rjs0wLyeF6GDX0goZFlifCJX7uFV3hgVGVIItuvnP3OF1EbPT1KjIDZ6y8yRndq4QvCkR2OYJdhUinZOmRkUA8FB20MvBgw7cN5ZY5+WQcnsqeopw1SR2uCnTOc9Dwctgyw92JSKdj4JQ5BbrV9OitSW41hbhyUkhmlpKXGtxe63MmwdQSZHDzcGoZDLTE4gADMOgurq6DX12w+sd3OpWvXrB2LFNFsTA84DTo+lOkdZSEIrcSUQM8VFHqamF6IgIEtJzSMBDkWMzXqw8kpNDSpPVDcNgw4YNre6mV6/e/Pa3z7S6XXQ0HDvWfNm0WTD9G0aF9hiw37Ysr9W9inRNCkIRAKKJtW5mT0ki0QkRUFvJUW8kj0QAzUaEVs7XDKDM4WBzkxFhSEgIL7zwQpt6fvbZdvoVpkHe8sZR4e3y7nCyjIg0UhCK3BCdkkmNay0ON0AUyZnpN06cuTkiBDxF7CGGlJyEZiPCjsL2PFhehgUtbeCBpBh4/8bTxDzYZ/NPbSIdlYJQ5JYmgfdNolNI78jH4G6MCu20cOqzEkZuh33TGp9mWMA5Q8cZxVx0+YRIF2N7vhUrT4P8aV89HZHY7uWIdHi6oF5EGnkg6TF4rcmF+SJmoKlREQEgIwbmVCoExXw0NSoi+so1MTUFoYiZeSBJISgmpyAUMTHPtsZLJ+wxYLE0PpKcwa5KJLB0soyIiJiaRoQiImJqCkIRETE1BaGIiJiaglBERExNQSgiIqamIBQREVNTEIqIiKkpCEVExNQUhCIiYmoKQhERMTUFoYiImJruRygmVMwnB6dzsemi/tuxDp32TQ1EpAtTEIrJeDhfPh2iDazhN5cV80l5BV8yjR7BLE1EgkJ3nxBz+dJJ+ZFj3GvNJ/x/ry0iJqAgFJPxcL48Bi95jPyhzfQjQJ/Px/r16wkJCeFnP/sZkZGRwS5JJOAUhGJCN8Lwys3niUSN3EekyVKxsLCQxYsXc/XqVfr378+JEyfIzs4mMzOT7t27B7s8kYDRWaNiQtFE/tDAam18jIwC75EMPgt2WQFSXl7OjBkzmDt3Lj/96U85fvw4hw4d4s9//jNr1qwhPj6eLVu2BLtMkYBREEqX98UXZTQ0XP3G13tEPk9/jvDll43Pfb4T1NdfClB1gXPp0iWysrIYPXo0ISEhHD16lBUrVnDXXXdhsViYPXs2x44d45e//CWPPfYYkydP5siRI8EuW8TvFITSZdXXf4rXu4hjx0bz2WeFjQu/dFL+SXHzFT97g4t95hB+Y2r07NkVHDkSw4UL6zCM+sAW7QcNDQ1s3LiR2NhY3nrrLXbs2EFhYSE/+MEPvrbu9773PXJzc6moqGDQoEE88MADZGRkcPHixTtsWaRr0DFC6YIaqKnZRHX1EkJD7yEqajV33z31xmu3Hx8EWEB0s7NIG9ufOrWUbt36MWTIq4SHd85rDN955x3sdjunTp3ihRdeYOHChXTr1q3F7Xfv3o3dbufkyZNkZ2e3ur1IZ6AglC7l8uV38Xrt1NV5GTQomwEDFmKxtO2Nu6HhCmfPvsLZsyu4++7JREXl0aPHsPYt2E+8Xi/Lli3j9ddf58knn+TFF18kPLxtF4w0NDSwadMmli5dSkREBKtXr2bq1Kn/u6FIJ6GpUekSfL5qTpxIo7JyCr17JxAfX05kpK3NIQgQEtKHwYNziY8/TEhIL44ejcPrtVFf/3k7Vt6+/vvf/5Kbm8vw4cM5c+YMhw4dwul0tjkEAUJCQkhLS6OsrIyZM2fy6KOPkpqaSlVVVTtWLhI8GhFKp9bQcJWzZ1dx7txK+vSZwJAhefTqFe+Xvi5f3oXXa+f69RoGD87lnnse/05B254Mw2Dr1q0sXryYXr168eqrrzJjxgy/9FVWVsYzzzzDicpKjv7851iysqB3b7/0JRIICkLppAwuXdpKdfWzWCw9+P73f0+/frP936txnZoaF6dOLSMsbChRUXn06TPB7/1+mwMHDmC32zl27BhZWVksWrSIsLAwv/d74a23GPD003DlCrz0EvzqV2Cx+L1fkfamqVHpdE6dOsXf/vYaVVUOIiNtxMcfDUgIAlgsofTvv4D4+HL69EmiomISVVVz8Pk+CUj/TZ0+fZqMjAwSExMZNmwY5eXlPPfccwEJQYABU6bA4cOwZAk8/TQ89BDs2xeQvkXak4JQOo3Lly/zxhtv4HK56NevP3Fx+xk48BkslsB/C0poaARRUU7i4kq5fv0iR4/G88EHa7l27Zrf+/b5fDidTmJjY6moqKC0tJSNGzcG5+vRuncHmw3+8x9ITISJE2HOHDh5MvC1iLSRpkalw6uvr6e0tJR33nmHe++9l+TkZO69995gl9XMpUv/x8yZL1Jd/RmrVq1i9mz/jFALCwux2Wxcv36d5cuXk5aW5pd+2uz4cVi0CPbubRwpZmVBz57BrkrkWykIpUOrqKjA7XZTX1/PpEmTGD16NJYOehzK5/Oxbt06srOziYuLw+l0kpCQ0C7b/ve//43NZqO0tJQlS5aQlZVFz44cMIWFYLdDXR0sXw7z5+v4oXRYmhqVDunixYts2rSJrVu3Mnr0aDIzMxkzZkyHDUGAsLAwbDYbZWVljBkzhgkTJpCWlsa5c+favM3a2lpsNhvjxo1j4MCBHD9+nNzc3I4dggCpqY2jw8WLYeFCmDQJPvww2FWJ3JGCUPzGU+TA4SqhthVtrl27htvtZt26dfTo0YOnnnqKiRMnEhraee4hPWjQIPLz89m/fz9VVVVER0eTm5vLlze/zLQF6urqcDqdDBs2jPfff5/du3dTUFDAfffd58fK21lYWOPxw7IyGD4cHnwQ0tLg/PlgVybSjIJQ/MJT5GAPVqJa0eb06dOsWbOG6upqfv3rXzN79uzvdCF4sFmtVvbu3YvL5WLDhg2MGjWqRXd12LlzJ2PHjmXVqlWsXLmSkpISEhMTA1CxnwweDPn5jccNy8thw4bmrzuTGqdNbz6cniYvFoMlCZouuuMykbZTEEq7qy1xsWdAJumJA1rVbuDAgcyYMYPHH3+cIUOG+Km6wGrNXR0qKipITU1lxowZ/OQnP6GsrIwFCxYQEtJF/k3Hj4f9++GZZ75a5kwC+0gwjBuP7WCPuS0MRfyri/yHSUdRW+LiDWaRnhDxzSt5inCVfH3CtFu3bowcObJDHwdsq2+7q8Onn3566/ZIAMePH8fpdHLXXXcFuWo/sFjg1jR3Mdjfh+35TVaYBtsXgP3lYFQnJtV5DrxIJ1BL5VEvXu9aHO6vlq51QWZ6DJWutbi9VubNA6ikyOHmYFQymekJfEtsdilDhgxh48aNpKenY7fbiY2NvbXc7XYzceLE4BYYSJ4KYAHcfmOPabOA5Y1Tn9EBr0pMSJdPiP/UluB6A2Y1CzoPRY7NHMTKvJwUU7/P1dfXs337dgCmT59uvtsbFWfA8hGwz3b7C2CZDtsNmHbj569JhMp9CkppFxoRSoDUUnJrRGjlfM0AyhwONptsRNhUt27dSE1NDXYZwRMzAt4/9g0vJkJMk5+bhV4xWJb7vTwxDwWhBEgECek5JAB4ithDDCk5CaQEuywJnujhgB2K85tPjxa/AYzUaE8CRkEo/hORQHr6HZZHp5CuNzlhGuQlwvQMMG6eMFMM09dDXmVQKxNzURCKSPDY9gFJzb9+La8SbPqkJIGjk2VERMTUdB2hiIiYmoJQRERMTUEoIiKmpiAUERFTUxCKiIipKQhFRMTUFIQiImJqCkIRETE1BaGIiJiaglBERExNQSgiIqamIBQREVNTEIqIiKkpCEVExNQUhCIiYmoKQhERMTUFoYiImJqCUERETE1BKCIipqYgFNNpaGhg48aNWK1WxowZg9vtDnZJQfPuu+/y4IMPMnbsWJxOJ/X19cEuSSTgFIRiKrt378ZqtbJo0SLmzp3Lo48+yqxZs0hNTaWqqirY5QWM1+slLS2NKVOmkJiYSEZGBn/4wx8YNWoU//znP4NdnkhAKQjFFKqrq0lLS2Py5Mk89NBDlJeXs3TpUl588UUOHz5Mr169iIuLw2az8fnnnwe7XL+5evUqubm5DB8+nDNnznDo0CHWrFnDE088QXl5OTNnzmTmzJmkpqby8ccfB7tckYBQEEqX1vSN//Tp0/zrX/8iPz+f/v3731onJiaGgoICtm3bxttvv01sbCzr16+noaEhiJW3L8Mw2LJlC3FxcfzjH/9gy5Yt7Nixg/j4+Fvr9O3blxUrVnD48GEMwyA2Nhabzcbly5eDWLlIABgiXVBDQ4NRUFBgDB061IiJiTEKCgpa1K6urs7Iz883+vfvb1itVuO9997zc6X+d+DAASMxMdHo27evsWLFCuOLL75oUbsdO3YY8fHxxuDBg438/Hyjvr7ez5WKBIeCULqc0tJSIykpyejTp4+Rk5PT4jf+pmpqaoynn37aCA0NNWbPnm2cOHHCD5X616lTp4wFCxYYoaGhxvz5841z5861ehs+n8/Iy8szwsPDjXHjxhn79u3zQ6UiwaWpUekyzpw5Q0ZGBuPHj+f+++/H4/GQm5tLjx49Wr2tiIgInE4nH330EZ9//jkjRowgNzeXL774wg+Vty+fz4fT6SQ2NpaKigpKS0vZuHEjkZGRrd5W9+7dsdlsVFRUMGbMGFwuF2+++SZXrlzxQ+UiwWExDMMIdhEi30VdXR1/+tOfyM7OJi4uDqfTSUJCQrv2UVhYiN1ux+fz8fvf/5758+djsVjatY/24O86z5w5g9vt5uzZs/zoRz/i4Ycfplu3bu22fZFgUBBKp1ZWVsaePXtYuXIlL730EnPmzPFbXz6fj3Xr1pGdnX3rursxY8b4rb/WOH78OIsWLWLv3r0sWbKErKwsevbs6bf+KioqKC4upqGhgUmTJnWYv4NIWygIpVM6f/48breb6upqkpKSePjhhwkLCwtI36dPn8bhcOByufjFL37Byy+/zMCBAwPS9+1qa2txOBysW7eOWbNm8corr3DfffcFpO/r169TUlLCnj17GDx4MMnJyUH7O4h8FwpC6VSuXbvG7t27OXDgANHR0UyfPp3w8PCg1FJaWorNZuPYsWNkZWVht9vbdDyyLerq6vjrX//KsmXLGDp0KE6nk6SkpID0fbvLly+zc+dODh8+zKhRo5gyZQq9e/cOSi0ibaEglE6hoaGBQ4cO8fbbbxMeHk5ycnLARj7fxjAMtm7dyrPPPkvPnj354x//SEpKil/73LlzJ4sWLaKmpobc3Fx+85vfEBIS/PPeTp8+TXFxMRcvXmTChAmMHz9exw+lU1AQSof38ccf43a7uXr1KhMnTuSBBx7ocCeqXL16lVWrVrFy5UomTJhAXl5es4vV20NlZSXLli3jzTff5IknnuB3v/sdd999d7v28V0ZhsGHH37Irl27mDt3LkOGDAl2SSL/k4JQOqza2lp27dpFWVkZ48aN48c//nHAph7byuv1smzZMl5//XWefPJJHA4Hffv2/U7bvHLlCq+88gorVqxg8uTJOJ1O7r///vYp2E/q6+s1GpROQ0EoHU5dXR379u3jvffeY9iwYSQnJ9OvX79gl9Uq7777Lna7Ha/XS3Z2NgsXLmx1MDQ0NLBp0yaWLl1Kv379WL16NcnJyX6qWMS8FITSzjwUOTZz8OZT6zxyUqJb1NIwDD766CN27txJz549mTp1KtHRLWvbEd0MsiVLlnDPPfewevVqpk6d2qK2u3fvxm63c/LkSbKzs3nqqacIDQ31c8X+UVviYq3b23xhK/YLEb8L6PfYSNdXWWgUVt58UmPs/8tfjP01LWt68uRJY+XKlcYHH3zQpb7X8tKlS8Zzzz1nhIWFGSkpKUZVVdU3ruv1eo358+cb3bt3NxYsWGBcuHAhgJUGRmVhrvGXlu4UIgEQ/FPNpGuJTuGrD/q1XPBGck9Ey5pGRUVht9sZN25chzgLsr205K4OLblLRpdQW8Keg1YeSWjhTiESAF3n3UY6kFpKXA4cjjJic1L42gSYpwhXSe0dWwbqovhgGD58OEVFRWzbto1du3YRGxtLfn4+BQUFjBgxgr///e+89tpr7Ny5k5EjRwa7XL/wvO+G5MRW7RMi/qZjhOJHHoocexiQmU5CRC0lrrW4vVbmzYM9NQOIdLs5GJVMZnoCZhsf+Hw+1q5dy6pVqwBYunQpmZmZXfqDALUluNZe4JFbH460T0jHoCAUv/IUOSiLzWkyXXrzZBor8+40WjQZn88HdO2R8E2eIgd7BmSS/rVpUe0TElyaGpV2VVtSxFczXB7KDkYxIAKaTZfOsxKVPIAyhwOHqwQzT4iFhYWZIgTvfGxQ+4R0DBoRSvvyFOHYfOviCazzmo4Gv1rHVZN4h5GBdE2NU6BH4+80GrxB+4QEkYJQRERMTVOjIiJiagpCERExNQWhiIiYmoJQRERMTUEoIiKmpiAUERFTUxCKiIipKQhFRMTUFIQiImJqCkIRETE1BaGIiJiaglBERExNQSgiIqamIBQREVNTEIqIiKkpCEVExNQUhCIiYmoKQhERMTUFoYiImJqCUERETE1BKCIipqYgFBERU1MQioiIqSkIRUTE1BSEIiJiagpCERExtf8HZP5JathyW58AAAAASUVORK5CYII=\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x18110aa2978>"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mol2_f_tuple[5]"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Calling `Chem.FragmentOnSomeBonds` with `n == numToBreak` makes it effectively equivalent to `Chem.FragmentOnBonds`:"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [],
   "source": [
    "mol2_f_tuple = Chem.FragmentOnSomeBonds(mol2, (0, 2, 3, 6), numToBreak=4)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "(<rdkit.Chem.rdchem.Mol at 0x18110aa27c0>,)"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mol2_f_tuple"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x18110aa27c0>"
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mol2_f_tuple[0]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "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": "3.6.1"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 2
}