{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "from rdkit import Chem\n",
    "from rdkit.Chem.Draw import IPythonConsole, MolsToGridImage"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x14b2f0e1cf30>"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "smiles = \"COC\"\n",
    "mol = Chem.MolFromSmiles(\"COC\")\n",
    "mol"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Here there are no hydrogens (as expected from the SMILES)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAAcIAAACWCAYAAABNcIgQAAAP80lEQVR4nO3de1CV9b7H8Q94BSUvKEpRVjKGKKmIkYQKGqOONbvc6Wk8djnmkTPdpFJjR+qy3W3KUtzTdtvFzGl2heXJMvdMIhdRxBYkkgHiZTbKVpdySxQvCOv8wamtpaay1npg/d6vmf5Zi/X8vrbQ9zzPs55n+TidTqcAADCUr9UDAABgJUIIADAaIQQAGI0QAgCMRggBAEYjhAAAoxFCAIDRCCEAwGiEEABgNEIIADAaIQQAGI0QAgCMRggBAEYjhAAAoxFCAIDRCCEAwGiEEABgNEIIADAaIQQAGI0QAgCMRggBAEYjhAAAoxFCAIDRCCEAwGiEEABgNEIIADAaIQQAGI0QAgCMRggBAEYjhAAAoxFCAIDRCCEAwGiEEABgNEIIADAaIQQAGI0QAgCMRgiBa+E8ocI1y7Rqq0NN5z/e9C9lvb9M60rOtu31AIMQQgCA0QghAMBohBAAYLT2Vg8AtF1NqilYo7/t9L3gsYbTTt3sFesBZiCEwDXzVfeIe/THqED5/PyQ84jyPvuH6r1iPcAMhBBoAZ+OfuoaEPDvcwxNx9XB53KvaFvrASbgHCEAwGiEEABgNB+n0+m0eggAAKzCHiEAwGiEEABgNEIIADAaIQQAGI0QwjP49gScj98HtCKEELhCTqdTaWlpqqiosHqUS6qoqFBaWpr4MDhw5QghcIWKiopUWVmp3r17Wz3KJQUFBam6ulpFRUVWjwK0GYQQuAKnT5/W1q1bFRsbq06dOlk9ziV17NhRMTEx2rJli06dOmX1OECbwL1G4UFt99sTtm3bpq5duyoiIsLqUX5XRESEioqKtH37dsXFxVk9zmW03d8HeBdCCA9qm9+eUF1drcLCQj3wwAPy8Wn9d7j28fFRfHy80tLSFBERocDAQKtHuoS2+fsA78OhUXjUz9+eEPDzf139W/23J2RlZSk0NFQ33nij1aNcsRtuuEGhoaHKzMy0epTLaou/D/A+hBC4jP379+vgwYMaM2aM1aNctbi4OB06dEj79++3ehSgVSOEaHXsdrtKS0utHkONjY3Kzs5WVFSUrrvuOqvHuWoBAQEaPny4MjMz1djYaPU4Ki0tld1ut3oM4Df49gm0OgUFBcrNzVXv3r0VHx+vPn36WDJHfn6+CgoKNGPGDHXo0MGSGVqqoaFBq1at0rBhwxQVFWXJDA6HQ5mZmTp27JhiYmI0fPhwS+YALoUQolU6deqU8vLyVFhYqLCwMI0ePVpdunTx2Pr19fVauXKlxo0bp4EDB3psXXcoKSlRenq6ZsyY4dH/h1a/h8CVIoRo1RwOh7KysuRwOBQVFaXo6Gi1a9fO7etu3LhRx44d07Rp09y+lid8+umnCgwMVEJCgtvXampqUmFhoXJzc9WjRw/Fx8fr+uuvd/u6wLUihGgT9u3bp4yMDPn6+mrUqFEaMGCA29bauXOntm3bpvvuu099+/Z12zqedOTIEX355ZcaOXKkhgwZ4rZ1ysvLlZmZqTNnzmjUqFEKDw9321qAqxBCtBkNDQ3asWOH8vLyFBwcrPj4ePXq1cvl68TFxemWW27Rhx9+6PJtW+nRRx/V3r17lZOT4/LrIaurq5WVlaWDBw8qMjJS0dHR6tixo0vXANyFEKLNOXHihHJyclRaWqrBgwcrNjZWfn5+Ltn2Z599ppkzZ2r37t1edzjP4XBowIABeu+99zR16lSXbPP06dOy2+0qKChQv379NHbsWHXr1s0l2wY8hRCizaqoqFBmZqbq6uoUExOjwYMHq337a79Z0qlTpxQeHq7ExEQlJye7cNLW47XXXtPy5ctVWloqf3//a97OuXPntGvXLuXm5iogIEDx8fEKCQlx4aSA53AdIdqskJAQTZ8+XbGxsUpPT1dkZKQyMjKueXtvvvmmfH19lZSU5LohW5nnnntOnTt31ltvvXXN28jIyFBkZKTS09MVGxur6dOnE0G0bU7AC5w4ccK5cOFCZ6dOnZz33HOPc+/evVf1+oqKCmeXLl2ca9euddOErccXX3zh9PPzc5aXl1/V6w4cOOB86KGHnB06dHA+/fTTztraWjdNCHgWe4TwCl26dJHNZtMPP/wgPz8/DRw4ULNnz9bx48ev6PXz5s1TdHS07r//fjdPar3Jkydr1KhReuGFF67o50+ePCmbzaYBAwbo8OHD2rFjh1JTUzkXCK/BOUJ4pU2bNikpKUlVVVWy2Wx67LHHLnn94bZt2zR69GgVFBTo9ttv9/Ck1iguLtbQoUOVkZGh2NjYi/6M0+nU559/rjlz5qhz5856++23NWnSJA9PCrgfIYTXOnfunFauXKmUlBT169dPS5cu/c0/+k1NTRo5cqSioqL0zjvvWDSpNR5//HFt375ddrtdvr4XHhyy2+1KSkpScXGxkpOT9cwzz3A5BLwWh0bhtdq3b69Zs2Zp9+7duuuuuzR27FhNnTpV5eXlv/zMRx99pD179mjRokUWTmqNl19+WeXl5Vq9evUvjx06dEiJiYmKiYlR//79tXv3bj3//PNEEF6NEMLr9ezZU6mpqSoqKlJdXZ3Cw8Nls9l09OhRpaSkyGazueXC/NauZ8+emj9/vpKTk1VZWanU1FSFhYWprKxM+fn5Wr16tYKCgqweE3A7Do3COGvXrtWcOXP0008/yd/fX/v372+z3y7RUg0NDbr11ltVX1+vbt26afHixZo8ebLVYwEexR4hjDN58mStX79edXV1qqqqUkJCggoLC60ey+MKCwuVkJCgqqoq1dXVaf369UQQRiKEMFJKSoomTJigffv26bbbbtOIESP08MMPy+FwWD2a21VXV2v27NkaMWKEgoKCVFpaqvHjx+vFF1+0ejTAEoQQxsnIyNCGDRu0ePFiBQcHa8WKFcrLy9P+/fsVGhoqm82mM2fOWD2myzU0NCg1NVX9+/dXbm6usrOzlZaWpptuuklLly7Vhg0b9O2331o9JuBxnCOEURobGzVs2DBNmDBBb7zxxgXP/Xzd3Ny5c9WxY0e98sormjJlikWTulZ6erqSkpJUU1OjhQsXaubMmb+5ZGLu3LnasGGDdu7c2aJ7tgJtDXuEMMry5cvlcDiUkpLym+d8fHw0ZcoUFRcXa9q0aXrkkUeUkJCgXbt2WTCpa5SVlenee+/VpEmTNG7cOJWWlmrWrFm/iaAkLViwQDU1NVqxYoUFkwLWIYQwRk1NjRYtWqRXX331srcH8/f3l81mU1lZmYKDgxUZGanExERVVlZ6cNqWqa2tVXJy8i93yikpKVFqaqoCAgIu+ZqAgAC99NJLmj9/vqqqqjw1KmA5Do3CGE899ZS2bt2q/Pz8i+4RXUp2draSkpJ04MABLViwQE8++eQlb9dmtaamJn388ceaO3euAgMDtWTJEo0fP/6qXh8dHa2RI0dq2bJlbpwUaD0IIYxQUlKiIUOGKD09XaNHj77q1zc2Nur999/X/Pnz9U1MjEYkJUlxcS6fs0WysnRs6VINzs3VS3/+s2bOnHlNwc7NzdWYMWP0/fffKyIiwg2DAq0LIYQRJkyYoB49euiTTz5p0XZO1dbKb9Ei6Z13pD/8QXrzTenmm10z5LX65z+luXOldeukJ57QqYUL5de9e4s2+eCDD6qyslLp6ekuGRFozThHCK+3bt06bd68Wa+//nqLt+XXvbu0ZIm0a5d0+rR0223S7NlSXV3LB71a9fWSzSYNHCjV1krffy8tWdLiCErS4sWLlZeXp6+++qrF2wJaO0IIr3b27FnNmzdP8+bNU79+/Vy34QEDpK+/lr75Rtq0SQoLk959V2pqct0al+J0SmvWSOHh0t//Lq1eLW3cKA0e7LIlQkJCNGfOHD377LNeeU0lcD4OjcKr2e12bdmyRYmJifL393fPIg0N0l//2rx3FhoqpaZKMTHuWaugoHkPdOdO6bnnpD/9SerUyS1L1dfXa8WKFYqNjdWIESPcsgbQGrBHCK9VX1+v7du3a+LEie6LoCR16NAcp337mgM4Zow0dap04IDr1jh8WEpMlO68U7r1Vmnv3ubwuimCUvNlJBMnTlReXp5OnjzptnUAqxFCeK2cnBwFBgYqLCzMMwv27Nm8N2i3Sw5H87k7m635XOK1Onu2eZthYc17gVu2NB8K7dPHZWNfTlhYmIKCgrR161aPrAdYgRDCKx09elTFxcWKj4/3/OJDh0rZ2dKHH0qrVkmDBjWfw/vFOWnTYmlcuHSdn9Q1SIr9T+nrfRduZ+PG5pguWSK9956UlydFR3vwD9IsPj5eP/74o44cOeLxtQFPIITwSpmZmRo0aJD69u1r3RBTp0olJdKjj573IZom6YsZ0n3vSvf+RSqvlQ7nS//lLz00SvrgvBg2NTW/tqSkeVsWCQoKUnh4uDIzMy2bAXAnPiwDr1NaWqqNGzdqxowZ6tKli9XjXOjMZmngeOmhXGnRsPOeaJSWjpVev0kqXS1197FsxIupr6/XypUrdffdd3vuUDPgIewRwqucO3dOOTk5uvPOO1tfBCXpx43S4XBp6u2/eqKd9MBU6acMqaDBktEux9/fX3fccYc2b96shobWNx/QEoQQXuW7776Tr6+vIiMjrR7l4qqPST69pd4X+avXK0jyqZGqGj0/1xUYPny42rdvL7vdbvUogEsRQniNuro65efnKy4urtXeFFs9e0vOY9Kxi1x4X3lUcvaQAlvn7O3atdPo0aNlt9t1/Phxq8cBXIYQwmtkZ2crODhY/fv3t3qUSxuUIAUXS2lFv3qiUfo8Teo2VhrewZLRrkRoaKhCQkKUk5Nj9SiAyxBCeIVDhw5pz5491lwucTU6xUpvTJHe/g8pNUOqPSvVHZRW/o9kK5NeXtjqPijza3FxcSorK1NFRYXVowAuQQjhFQ4fPqyhQ4eqV69eVo/yO3ylBz6Q/ve/pXVPSCEBUp9h0gcnpY9ypJmhVg/4uwIDAzV06FA5HA6rRwFcgssnAABGY48QAGA0QggAMBohBAAYjRACAIxGCNG6OU+ocM0yrdrq0AWXoDf9S1nvL9O6krNWTQaJ9wdegRACAIxGCAEARiOEAACjtbd6AOD3NammYI3+ttP3gscaTjt1s1Uj4Ty8P2jbCCHaAF91j7hHf4wK1C934XQeUd5n/1C9lWPh//H+oG0jhGgTfDr6qWtAwL+P5TcdV4fWfW9qo/D+oC3jHCEAwGiEEABgNL59AgBgNPYIAQBGI4QAAKMRQgCA0QghAMBohBAAYDRCCAAwGiEEABiNEAIAjEYIAQBGI4QAAKMRQgCA0QghAMBohBAAYDRCCAAwGiEEABiNEAIAjEYIAQBGI4QAAKMRQgCA0QghAMBohBAAYDRCCAAwGiEEABiNEAIAjEYIAQBGI4QAAKMRQgCA0QghAMBohBAAYDRCCAAwGiEEABiNEAIAjEYIAQBGI4QAAKMRQgCA0QghAMBohBAAYLT/A0li+P5rKCXVAAAAAElFTkSuQmCC\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x14b2f0e1c030>"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mol = Chem.AddHs(mol)\n",
    "mol"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Here rdkit manages to add Hs to all of the carbons as expected"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x14b2f0e1cee0>"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "rwmol = Chem.RWMol(mol)\n",
    "bonds = rwmol.GetBonds()\n",
    "b = rwmol.GetBondWithIdx(2)\n",
    "a1 = b.GetBeginAtom()\n",
    "a2 = b.GetEndAtom()\n",
    "rwmol.RemoveBond(a1.GetIdx(), a2.GetIdx())\n",
    "a1.SetNumExplicitHs(a1.GetNumExplicitHs() + 1)\n",
    "a2.SetNumExplicitHs(a2.GetNumExplicitHs() + 1)\n",
    "rwmol = Chem.AddHs(rwmol, explicitOnly=True)\n",
    "rwmol"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "After fragmentation, both fragments are unsaturated. I would like to quench them with hydrogen."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<PIL.Image.Image image mode=RGBA size=600x200 at 0x14B2F1670080>"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "frags = Chem.GetMolFrags(rwmol, asMols=True, sanitizeFrags=True)\n",
    "MolsToGridImage(frags)"
   ]
  },
  {
   "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": "3.7.4"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 2
}