OB_DoNotAddH_differentInchIs.ipynb

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   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [
    {
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       "<pybel.Molecule at 0x7fe6a46f5290>"
      ]
     },
     "execution_count": 1,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "import pybel\n",
    "# load molecule\n",
    "mol1 = pybel.readstring(\"smi\",\"CC1C2(OCCO2)Ccc(OS(=O)(C(F)(F)F)=O)c1\")\n",
    "mol1"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "InChI=1S/C10H13F3O5S/c1-7-6-8(18-19(14,15)10(11,12)13)2-3-9(7)16-4-5-17-9/h2,7H,3-6H2,1H3\n"
     ]
    }
   ],
   "source": [
    "# Set up conversion to InChI (no options)\n",
    "conv = pybel.ob.OBConversion()\n",
    "conv.SetOutFormat(\"inchi\")\n",
    "inchi1 = conv.WriteString(mol1.OBMol)\n",
    "print(inchi1.rstrip())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "InChI=1S/C10H15F3O5S/c1-7-6-8(18-19(14,15)10(11,12)13)2-3-9(7)16-4-5-17-9/h7-8H,2-6H2,1H3\n"
     ]
    }
   ],
   "source": [
    "# now add DoNotAddH\n",
    "conv = pybel.ob.OBConversion()\n",
    "conv.SetOutFormat(\"inchi\")\n",
    "conv.AddOption(\"X\", conv.OUTOPTIONS, \"DoNotAddH\")\n",
    "mol1.OBMol.AddHydrogens()\n",
    "inchi2 = conv.WriteString(mol1.OBMol)\n",
    "print(inchi2.rstrip())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
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