AddHeteroHs.ipynb

AddHeteroHs.ipynb

{
  "cells": [
    {
      "metadata": {
        "trusted": true
      },
      "cell_type": "code",
      "source": "from rdkit import Chem\nfrom rdkit.Chem.Draw import IPythonConsole",
      "execution_count": 1,
      "outputs": []
    },
    {
      "metadata": {
        "trusted": true
      },
      "cell_type": "code",
      "source": "def AddHeteroHs(mol):\n    res = Chem.RWMol(Chem.AddHs(mol))\n    res.BeginBatchEdit()\n    for atom in res.GetAtoms():\n        if atom.GetAtomicNum()==1 and atom.GetDegree()==1:\n            if atom.GetNeighbors()[0].GetAtomicNum()==6:\n                res.RemoveAtom(atom.GetIdx())\n    res.CommitBatchEdit()\n    return res\n            \n    ",
      "execution_count": 2,
      "outputs": []
    },
    {
      "metadata": {
        "trusted": true
      },
      "cell_type": "code",
      "source": "Chem.MolToSmiles(AddHeteroHs(Chem.MolFromSmiles('CC(CS)CO')))",
      "execution_count": 3,
      "outputs": [
        {
          "output_type": "execute_result",
          "execution_count": 3,
          "data": {
            "text/plain": "'[H]OCC(C)CS[H]'"
          },
          "metadata": {}
        }
      ]
    },
    {
      "metadata": {
        "trusted": true
      },
      "cell_type": "code",
      "source": "",
      "execution_count": null,
      "outputs": []
    }
  ],
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      "title_cell": "Table of Contents",
      "title_sidebar": "Contents",
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    },
    "language_info": {
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