substructure_delete_replace_split.ipynb

{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# 子结构操作\n",
    "RDKit包含了一些修改分子的函数，这些函数可以方便地对分子进行子结构删除/替换等操作。更复杂的操作可以看Chemical Reactions中相关的功能。\n",
    "\n",
    "## 1.删除子结构\n",
    "* 先初始化一下<br />\n",
    "定义一个苯丙氨酸分子，要把苯甲基删掉，变成甘氨酸"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "from rdkit import Chem\n",
    "from rdkit.Chem import AllChem, Draw\n",
    "m = Chem.MolFromSmiles('OC(=O)C(N)Cc1ccccc1')\n",
    "m = Chem.MolFromSmiles('c1ccccc1CC(N)C(=O)O')\n",
    "patt = Chem.MolFromSmarts('Cc1ccccc1')"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "* 查看patt是否在m中：GetSubstructMatches()<br />\n",
    "返回值是原分子中与子结构匹配的原子索引"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "((6, 5, 4, 3, 2, 1, 0),)"
      ]
     },
     "execution_count": 2,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "matches = m.GetSubstructMatches(patt)\n",
    "matches"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "* 查看分子及高亮显示子结构"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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hqooCQtgyamWFoCBMn87sy9LS0j799NM9e/Z89NFH42+sNjBKGhoaev78+ZiYmOzsbCUlXb9+kJKunzGDAjYfPfrpxYtymv6fyMiBez161LcnHXUlbW9HZSVKSlBaqmVuQENb2/nKygyxOEssftz/ET7TZ0soDBcKgzw9Tfj8nx8+DE1KyhKLVx08eGzjRgt2Wpui3TWXxKK7u/vixYsURQWrPoKvLi6ePGECj3j0zw2RUVyuqWnv7p7l5OTC9mSXLGG3Ac/LywMQpt8P3NSpUxnvvrCwMDo6Ojs720ahg4o9KevUe92MGccEgnWHD/+1qIim6b+yZ+o+eoT//AfTp+P+fTx6hPZ28PmwtoazM7y9MXMmLC21NWv4PntHT09RdTXjs7MHqSp6Y0d4e9spF49NnzixYPv20KSk02Vlqw8ePL5p04CSMhpqY6O5wasRcenSpfb29tmzZ7u4uKhas+b77281NxdGRCwZT8uMEU7K6KNH6B8QD1WpTqyd6ePHj2/evGlmZhagpuutfuDn58co6YULF6Kjo3NycgaUlMfDhg04dgy3byvWr/Dz+37jxnWHDn126VJHT88/VqwYSJttbsalSwO3lsnQ3IzmZpSUIDcXL76IkBB1/SubmiAWQyzW0mcHIG1qyigpyRSLC6uquvrjmFampkvd3Bj1XDBpkpqPT3N0zE9MDEtKypVIolJTsxISlFoasgdQcwCNf/gfP35848YNExOTuUuXjqNdxgknZZQJjPYzRGDUzAys39iCggK5XO7v728xnFHyusLX17ewsDA0NPTixYtRUVFMDX7fexSFNWtAUfjxR8X6GF/f7zduXHvo0FfXrtE0/c/YWM3zo2Qy/PAD7t7F2rVK2altbZBIIJFAKmW35VfDg/b2cxUVIqk0q7S0tv9vG4+iFD77ck9PU63bhjJKGpqUdL6yMiYtLZutpCrKLoyV/Px8qJVRw3qq9RxOyijLo2/r7r5aW8vn8ZZ5eg4s8PJiV30YhEfPxsvLq6CgICQkpKioKDQ09MyZM/aKsCBFYfVqAGwljfb1PbZp05qDB78uLpYDX8XGatXVv70daWlYuRI2NsPy2TtlsgtVVc/67C7W1ss8PWP9/GL9/CaM9Hd7qqMj490XVlZGp6ZmJyTYmJlh1iy9Svgda9ra2q5evSoQCJarPoI3uKdan+GejNI0e5TI+crKnt7eJW5uSrE2ZQffEB84T0/Ps2fPhoaGFhcXR0RE5ObmTpgwoe89RkkpCrduKdZH+fic2Lx59cGD/youpmmaqcHX/G3kchw/rqVJikGqp8rKWvurVy1NTPzd3Yc3SFUTfg4OBYmJoUlJF6qqotPScnbutImKev7bGhDnz5/v6elZsmTJC6rDwYb4VOst3JPR+np2rY7GwGhtba1YLLaxsVlgaF6hh4cHsydVKKmDg0PfexSFVatAUbh5U7E+UijMSUiIPXDg/12/TgP7tVRStTR2dBSUl4uk0pyysmrWSD6hvX2sn1/c1KnLPDxU5icNwt4ecvnguX4q8HVwKNyxIzQp6WJVVdSxYzlvvcWh0yUtJNJwn2r9hHsyqhwYze/vSDJwycoKjo6KVyKRCEBwcLCJqq63eoy7uztz4nT9+vWIiIgzZ84oKenKlRAIcO2a4kqQl1dWQsKKtLR/X79O0zTTzWS431Qml9+qrxdJpRli8aXqanl/DZKTlVWQl1e4ULjC13eylofm1tbw9oa3N4RCWFlBJsORI+xSAjV42dkVvPZaSFpaUXExk1Frz5mEJ40yatBPtR7CPRllBUYfdXT82NBgLhAsZSfVC4UGHRgdhLu7e2FhYVhY2I0bN8LDw8+cOeOo+CNBUYiJAUXhhx8U65d7emYnJKw4cOA/N248lcmS16wRaByLQtOgKIXPniuRPOmv7jcXCAI9PIbnswsE8PDoGyvg4qLUmkggwMaNuHwZBQVgN1odkilTPFeuPPvGGyEhIdeuXRsc2TBeHj16dPv2bXNz8yVLVCYyGfpTrW9wTEZ7e9l9J/PLy+U0HeDhoZStrVzLVFBQAAN/4FxcXJjM/Js3bzJKOnHixL73KArR0SgrQ1OTYv0yT8/shISYtLTvbt+maTpl7VpVStrW3V1QXp4pFudKJBWsinVFgmeUj4+NlnNKFENZfHzUlRtRFJYuxezZuHwZt24N0QGAx4NQiJdeYnq5e9jZMfvxISIbRkpeXp5cLg8MDFRzBG8ET7VewTEZralh72KGrgFlvbx3715NTY2Tk9PMmTPHy8QxwdnZOT8/Pzw8/NatW0FBQXl5ea7sBv7s1lAAgEAPj5yEhJi0tIM//SSn6bR16xRK2iuX36yvZzae5yore/pzQh0tLUOmTAkXCqN9fNxtbbUyy9ISXl4QCuHrO7zceGtrhIcjLAwPHqC+Hm1tkMlgbg4HB7i7DxowxcSIh45sGCMad5pG81TrDxyTUZZHjyHPl+zt2YORmeS70NDQUTlB1i3Ozs55eXnh4eG3b98ODQ3Nz8/vU9LW1iHrMgM8PHJeeSU6NfXwnTs0sDck5GxlJaOeTf3rBf1FmbF+fv7u7loFUnk8ODtDKISfH9zdVbYT1gaKgrOzNplM6iIbRodGGVUsMIKnWk/gmIyyzpeqnjwpe/zY1tx8AXtfZvipTmpwcnLKy8sLCwu7fft2SEhIfn7+pEmT1OTJ+7u7n966NSol5cidO+l37iiuT3N0jPT2jvT2DvbystKy34fCZ/f21sk40kGRDaZP6/ibMdZUVVVJJBI7O7v58+erWqPYHIyjXUYOl2S0u5s9i4LZigZ7eSkNo2d59HK5/Pz58zAiGQUwceLEc+fORUREFBcXM0o6We2WZImb2/8JDv7tmTN8Hi9CKIybOjXS29uLtWFXh6kpvLzg5wdvb2j5kbGEiWyEhYXdunVr+fLl+fn5aurNDRTFETxfRemXUT7VOodLMlpZif7ualAVGGWN1bxx40ZjY6Onp+cUjbNCDQp7e/tTp05FRETcvHnz97///b//+lf166tbWmRy+Z7AwA+12b9QFFxc+jaeXl7QeMo/viiU9KeffmL+irjqbsjrWKDRfzLWp1q3cElGlQOjZysqMCgw6uwMKyvFK+aJjGD34jQWHB0d8/Lyfve7333yySewtISJiZr8Ia2mVAGws0NEBIRCKPde0jeYyAYTIx6IbBgFNE1rPII34qdah+jXZmFsYQVG7z58WNvS4mxtPZ0dIDPqwOggJkyY8OWXX1pZWYGi4OGhalljR8dPDx6YCwRLNParXroUM2bouYYyMEo6Z86ckpKSkJCQ2ucfO6of3L17t66uztXVdZrqdlbG/VTrCs7I6NOnePBA8UoxNUTpsJLl5mjT9dZ4UAwxf2bqUZ5UKqfpZZ6e6oZzAODxMGPG2Bg3JkycOPHs2bMLFy4Ui8VGo6SKrk6qjuC59VSPI5yRUeXJaEPUgPJ47E0Z0/V21qxZxncKMQSzZvU1un/m12+IH5SqO4zn+KbRwN7e/syZM4sWLSotLQ0MDKyoqNC1Rc8Ls9NUcwTPrad6HOGMjLICo71y+blnxylPnsxOxOGW7yMQIDx8yHdUTqliY2oKw8yesbOzy83NXbx4cUVFRXBwcLly9Nyw6O3tZY7gQ0JCVK3h1lM9jnBRRq/X1TU9feo9YYJS4o6yUnDugZszB8/UtFQ9eSJ5/NjO3Hy++uPsmBhoWbakfzBK+tJLL1VWVoaEhEiVO9cYEMXFxU1NTT4+Pl6sbJNBcO6pHi+4IaNPnuDxY8WroXdYrPOltra2H374QX3XWyNk1apBZ02iIVNrBxEcrLejp7XE1tb29OnTS5YsYZRUIpHo2qKRMG/evPPnz3/22WfMS5lMVqLcCqu1tZWLT/W4wA0Z1VgDamIC1kk00/V24cKFarreGiEmJlAey6Mh1YnPR0wMgoLGwbSxxtbWViQSBQUFVVVVhYSElJWV6dqiYWNqarps2bKZM2fu378/Pj5+4sSJAQEBwcHBTEI++p/qRYsWceupHhe4kTfK8tS6ZLKL1dUUEML2fTw8wKr64K7vw5oLQNN0AZNaO2Rg1MsLUVHGNJnDysoqKysrLi6O6XVdUFDg4+Oja6O0oqWlJT8/Pzc3Nzc3l72VZirWrl69evz48cjIyBs3boDUgI4N3JBR1iFsUXX1056euS4uE1mZ9lwPjCpgbdvvPnxY19rqamMzTZFaS9OwsMCsWZg7FxrTSA0QKyurzMzMuLi4/Pz8ZcuW5eXlzdDXLC65XH7jxg2RSCQSic6fP9/d3c1ct7a2Dg4OjouLe/nllz08PHbt2vX3v/89Li7uyJEjH3zwwbZt2wRazhogDAcO/EwfPkRrq+KVxsCoNl1vjZOODqXU2v4f1EASIkVh3ToYyB5tZFhaWmZkZKxcuTIvLy80NDQvL0+vusnV19cXFhZmZGRkZWU97g/38/n8BQsWhIeHh4eHBwUFsRvaf/HFFzwe74svvli/fn16evrKlSt1ZLiRwwEZ1RgYNTcHK41Om663xkl5OTu1dogflHJqrbFiaWl58uTJVatWiUSisLAwkUg0S1GeoAs6OjqKioqYjef169fp/v9HQqGQkc6IiAg7FZ1fKIrat28fj8fbt2/fhg0bDh06tJqZC0sYVTggo6zAaGtXV3FdnYDHC2TLwZQpxjQ1ZOSwflC9cvn5ykoMiiC7uanrS29EKJT0zJkzjJLOnj17nG2QSqUZGRmZmZmFhYVd/YNUraysli5dGh4eHhcXp2XAgaKov/3tbxYWFh999NHGjRsPHjy4Zs2asTScixi7jCqPUz5bUdHT2xvg4fECu+UlCYwysLbt1+7fb+7s9HVw8FSdWmvcWFhYZGRkrF+/PjMzk1HSOXPmjPU3ffDgwblz50QiUVZWlqI+lcfjKXz25cuXm47oL9mf//xnHo/3pz/9iVHStWvXjqrhXMfYZfT+ffaEjHxNU0O06XprnDx5wh7HpHG8ChcwMzM7evTohg0bTp48GRwcnJubu3DhwlH/Lp2dnRcuXHjWZ3dxcVm2bFlsbGxsbOyoTOLbu3cvRVF79+6Nj49PSkpKSEh4/nsSGIxaRpubcfEi+0LesxXiNjZDjlNW1fXWaNE4d1o5tZYjmJqapqenx8fHnzhxIjIy8vTp04sWLRqVO0ulUkY6T5061dp/BGppaenv789sPOfPnz/qQz4+/PBDHo/3xz/+MTExkabpV155ZXTvz1mMVEZLS3HhAnsIKIAH7e0/NTRYmpgo9XxT3mEpeuSMi5X6BMuj75TJiqqrKSBYdWotdzA1NT18+PDGjRuZ7MvTp08vXrx4ZLdqbGwsKCgQiUQ5OTnV1dWK60KhMDY2Ni4ubtmyZWZjPGHlD3/4g6Wl5Z49e7Zv307T9NatW8f023EEo5PR9nacOIHS0mffyS8vp4FADw8zduqcconO2bNnwcEUZZpmyyiTWjtvUGqtxrbNxgujpJs2bfr+++9ffvnlU6dOvfTSS1p+ViaT3bp1SyQSZWRkXLp0Sd4/f8HJySkoKCg8PHzFihWTJ08eM9uH4P333wewZ8+eV199VS6XJyYmjud3N0qMS0YbG5GSgpaWId8curSRleJz9+7d2tpaZ2fn6dOnj6WV+kdjI3vg+9A/KI4FRgdhYmJy+PDhbdu2HThwgFFS9WnFCp89Nzf3yZMnzEVzc/PAwMCx89m15/3336co6v3339+xYwdN09u3b9eVJcaBEcnokydISmLLwSCGPjbJzISdHTOCiTmjDw8P59zgWeXA6BA/KAsLcL5DJZ/PT05OpigqLS2NUdKlyi0I2traLl++nJGRcfLkSXb3UkWCZ1RUlA3T11UP+O1vf8vj8d57770dO3Y8ffr0jTfe0LVFBoyxyKhcjvR0NRpa2dxc3tRkZ24+b5Ac9PYiPR1vvgkrK5LqBCa19v79wam1Xl7PNVDeWODz+UlJSTweLyUlJSIiIjMzc9myZTdv3mQ2nufOnevpH2nl6OgYEpBAcMEAABRnSURBVBISHh4eHR3t7u6uW7NV8e6771IU9e677/7yl7+kafrNN9/UtUWGirHI6LVrUDsH4oxUCiB0ypQher51dCA3V75q1YULF8DNwCgrtbagokImlwd6eNiwzzo4HBgdBJ/P/+abb+RyeVpaWlRUlJmZWUt/EMnU1DQkJCQyMjIyMnLevHk8PZuKOiS/+c1veDzer3/961/96ldyufxXv/qVri0ySIxCRnt7UViofomGnm+3b/OCgiQSyaVLlzw9PUfdQL1GObWWBEY1wuxJS0tLa2tra2trFT57ZGSkrQG2r37nnXcsLCzefPPNXbt20TT91ltv6doiw8MoZLS0VI07D4Cm6bNqer4BoGncuGEbFhYVFTUG9uk3GgOjNjZwcBhno/QcPp9vY2NTW1v75ZdfGoEv/Prrr/N4vNdff3337t1yuXz37t26tsjAMAC/QzNisfr3f3rwoL6tbZKNzVT2OOVBDJUjxQlYgdGGtra7Dx5YmpgsZqfgEI/+GTo7O4uKiiiK2rBhg65tGR127tz55ZdfAij95hv5F1/o2hwDwyh2o3V16t9ndljh6uXgwQPIZOBaN0aZDKw88LzychpY7umplFpLPPpnKCoqevr06bx58yZOnKhrW0aNN954w8PCImbXLmr3bvT04De/0bVFBoNR7Eb78/JUwZQ2hqiXA5pmtyXlCtXVkMkUr4Yep0xk9BmMNaljxfbt1L594PHw7rvYu1fX5hgMRiGjLCEYkl/Mn29vYXH83j1Zfw3J0PRnq3AI5Wasfa1b2Nt2BweQ0T3PYKwyCgA7diAlBXw+fvc7fPihrq0xDIxCRjW1DnOwsOjp7T1x796rx4/3qlHSMS5n1kdY50vSpqbypqYJFhZKqbUkMPoMra2txcXFAoEgMDBQ17aMDVu2IDUVAgF+/3v84Q+6tsYAMAoZtbdX/36Ah8fprVtfMDNL/fHHLUePDr0n5fOhNxUm40RXFzuszKQ6hUyZwmNn2hOP/hkKCgpkMtmSJUv0pyRp9Nm0qU9J//u/sWePrq3Rd4xCRrVo4Obv7p6XmGhvYXH4zp3NR4709PYOXuHkBEPIlx5NKirA+osyRKoTRYFrWbRaYMwePZuNG5GWBoEAH39MlFQ9RiEc2nUSWThp0pmtWydYWBy5e3fz0aODlfTRI/ZAN07ACowOpNayvXgXF1hajrtZ+g5XZBRAfDy++w4mJvj4Y/z2t7q2Rn8xChl1d4eTkzYLF0yadGbbtgkWFkfv3l1z6FAXczbFNHnq7sY33+D+/bE0VM9gBUZvP3jQ0NY2+YUX/NiZ9iQw+gwNDQ137961tLQccddRA2P9+j4l/fRTvPeerq3RU4xCRikKWm8N5ru6irZtc7C0zBKL1zJKqggFdnYiJYUrStrejocPFa+YwOjg1FoSGH2GvLw8mqaXL18+1v2V9Yh163DsGMzM8D//Q5JJh8QoZBSAnx+0nt34oquraNs2R0vL7NLSNYcOdbLzpRglVdvlxEjQWAPK53NhnPJw4ZBHz2bFCnz/PczM8NlneOMNdpdeAoxHRgHExUHrLuLzXFwYJc0pLV1z8OBgJU1NNX4lZQVGZXJ5ITNOmS2jbm4wMRl/u/Qc7o6ZiYnBsWMwN8dXXxElHYQRyaiJCbZu1d4Pnevicv7VV12srU+Vla0+ePApO/ee2ZPW1IyJnXoCS0av1ta2dHVNc3R0Y2faE4/+GSQSSUVFhYODw9y5c3Vtiy6Iju5T0q+/xuuvQ30xC5cwIhkFYGaGV15BSIjm0niaBjB94sSC7dtdbWxOl5VFp6W1d3cPLOjqQmqq0SppUxOamxWvhq4BJedLz8B49CEhIQbRS3RMiIrCiROwsMD+/URJFRjd08DjYflyvPUW/P1hbT3EAma8Zf+x0jRHx4LExEk2NucqKmLS0toGKWlyMljTIIwH5RrQIXqMmppqHyHhDoxHz7nG3oOIjERODqys8K9/YedOoqQAKNqIYxw0jYcP0dCAtjbI5bC2hqMjXF1x5Qpyc9kLSxobw5KTa1talnl6ZickWLOrS01MsGUL2KOGDR25HAcOQCJhXnXKZPZ/+Ut3b2/De+85KrJEfX2xZYvOLNRLaJp2dXVtaGgoKSnx8/PTtTm65vx5rFiBtjbs2IF//YtzpSvKGLWMquHSpUFKWvroUUhSUm1LS6CHR3ZCgtIIDRMTbN5sDLHChgZcvoyff0ZXl+LaGYkkMiVlwaRJ13buHFgZGQnleW2EH3/8ce7cuZMnT64x1lDPcCksREwM2tqweTOSkznXZJIFV/+GLF2KFSvYF3wdHC7s2OFlZ3ehqio6La2VJTTo6cF33w3KEDIwOjtx4gS++go3b7I1FEOmOtE0CYw+i2JwrK4N0RuWLUNmJqyt8d13yMnRtTW6hKsyCmDhQsTGsi942dmd3b59ir39xaqqqNTUFsNU0t7e3itXrnz44YfvvPNO36XGRuzfj5s3h1w/RGBUINDY7YWDcDRjVD1BQcjOxiefIC4OAMrKQFF9/xTCGhCgdOXzz/tevvaazswebbjq1Cu4fh2ZmewkuMrm5tCkJGlT04JJk3K3bp1gYTGwmM9HfDz0Mi5WX19fWFiYkZGRlZX1+PFjAGZmZo8ePbLq6sJ//oP29iE/1dzZ6fjJJ3yKevz++1bsiPCUKUhI6DuOIwAymczBwaGlpaW6utpNi1Y4XKSsDL6+KC2Fjw8AUBSysxEdDQABAfjgg76vAXz+Oe7exddf68zU0YbDu1GG+fMRG8sewu5pZ1ewfbv3hAnF9+9HJCc/fvp0YHFvLw4f1jj6adxob2/PysratWvXtGnTXF1d4+PjU1JSHj9+7OPj8+abbx46dMgEwMGDqjQUQEF5ea9cvtTd3WpQz9bycpw+Pdb2GxBXr15taWmZNm0a0VCVfPop9u3r01AA2dnc6Z/P3ajwAPPng6KQkaHYk3rY2hYkJoYmJV2vqwtPTj6zdauD4gibUdINGzB1qq7svXPnTmZmpkgkKiws7OqPPFhZWS1dujQ8PDwuLm7GjBl9S0UiduH8swwRGFXwww+YOZM0ymO4cmVqcHBhYGCFrg3RV8rKsH+/0lxIX18UFaGsbEBYjRciowCAF18EwFZSd1vbgu3bQ7799kZdXXhyMtPNpG9xby/S07F+PaZNGzcDHzx4cO7cOZFIlJWVVdtfqMrn8xcsWMAMSV++fLnpoB1lWxuuXFF/26Gn0g+8nYcdO57feCPgxAmHc+cCd+0y0nb3zw8joGzFZL5W+PhGDZHRfl58ESYmOHZMkU7s9sILhTt2hCUl3ayvD09OPrNtmyNbSY8cGWslffr06cWLF0UikUgkun79uiKK7eLiEhERERcXFxYWNmHCBJWfv3FD/ZSqutbWe42N1qamiyZNGnpFdTXq68GeKcJJOjpw+TL4fAQF6doUw8LfH2JxX0g0JkbpLXZ2neFDZJTFrFmgKHz/vUJJXayt8xMTw5KTb9bXL//mm/zERBdFZZRiT6pd02jtkUqljHSeOnWqtX9YqaWlpb+/P7PxXLBggVY3undP/fuMR7/c09NEzVHSzz8TGb1wAV1dWLgQav5mETSgOG5C/xGTEUFkVJmZMwGwldTZ2jpv27bw5OSfHjwI+fbb/MREV8UEHrkc6elYs0b7Hn2qaGxsLCgoEIlEOTk51azB8TNmzIiLiwsPD1+2bJm2DS6bmyGRQCLR2DhVg0fPQFLNgbw8ANq3tCX0U1SEDz7QtRHjAZHRZ5g5ExSFo0eVlDQxMTw5+XZDQ2hSUl5i4iSFktI0jh0DTWPOnOF+H5lMduvWrYyMjMzMzBs3bsj7v52Tk1NQUFB4eHhsbOwkVe72IHp6UF0NqRRSKXtKnRpau7pyJRKoOl9S0NSklQFGDZFRzTA7TfaBUlkZAPj66sykcYTI6FAwJ90sJXWysmL2pD82NIQmJeUPUtLjxwFoqaQKnz03N/fJkyfMRQsLi4CAAMZnnz9/PsWezakKmkZ9fZ90Vlbi2SF9zyCn6Rt1dSKpVCSVnq+stDM3DxMKZzs7q/uMcskTB2luxs2bMDWFv7+uTdFzdu5EVhZ27+57WVoKf38unC+ByKhKZsyAQIDDhxXyNNHK6uz27ZEpKdfu32e8+8mK7pyMktI01Lah/Mc//vHxxx9XVVUxLymKmjNnTmRkZGRk5LJly8zNzbUyrL0dlZWQSlFSgrY2bT5R09KSK5HkSiQiqfRRRwdzUcDj+Tk4ZG3ZwlMv2RwulGYoKEBvL5Ytg5WVrk3Rc957D76+WLECPj4oK0NMDLKzdW3TOMH1XxJ1+Plh40YcOqRQUnsLi9ytW19OTf2htjYkKSk/MdGNraQnToCmMW+eqvvRNF1VVeXo6BgSEhIeHh4dHe3u7q6VJTIZqqqG5bM/7em5WF0tkkhE5eXX799XFGkJ7e3DhULmnz27QEsV7EbOnITx6DneG08rfHxA0wOVLOwSpqKiPlWNjsbnn+Ptt/vWGEshE+eLQTVSVoZDh9iZQ82dnS+npFytrfWys8tPTJwyqPw8LAwWFqitRXMzOjthYQFbW7i5wdf3YWdnTU3NvHnztPLZATQ1QSyGWIyqKvWpSwqkTU0ZJSWZYvGFqirFZBQrU9Olbm6MdC7QMtiqYPHigQNWTjJ9Ou7dw8WLxKknqITIqBYMpaRRqalXamo87ewKnlXSIaEoTJ2K4GCoj0V2dKCiAlIpxGL0Zzup52F7+9mKCpFUmlVaWtvSwlzkUdSLrq6MdC739DQdbnW8YluRkMCR8NaQ3L+PyZNhY4NHj8hgKoJKiIxqh0SCgwfZSvqkszMqNfVyTY2HrW3B9u1CLVsiURQCAhASotTmlvHZmSylhgZtbiOTyy/X1GSKxSKplO2zO1tbL/f0jPXzW+HrO1B2NWJsbbFrF5c78qakYNs2rFiBzExdm0LQY4iMas1QShqdlnaputrD1jY/MdFb++RsX1/Ex6O1tS/cWVYG9vAS1Uibmphz9lNlZYqOqBYmJgHu7szGc76rq7YRA22IjYWWqf5GyvbtSErCZ59B0XSQQHgWIqPDobISBw6wJa+9uzv2wIGzFRXutrb5iYk+2iupQKBluLOxo6OgvJyRzqr+BCkAQnv7WD+/uKlTAz08zMfiPN3dHa++ilEUZQPEywuVlbh1awRpwQQOQWR0mFRVIS1tkJLGffddQXk5Uzk6feLE5/8mvXL5zfp6kVSaIRZfqq6W9/8/crKyCvLyChcKV/j6TtbyDN3cHJ2dw7bAxga/+AXHj+nFYkydCkdHNDRwObBB0AyR0eHzjJJ29PTEHTiQX17uYm2dl5g4QxslZaeG9KPw2XMlkif92mcuEAR6eAzPZxcI4OEBoRBCIVxccOcOjh8fyM8f6lsrYWuLrVvh4KD5Gxk1//wn3nwTGzfi4EFdm0LQb4iMjojqaqSmDlLSld99lyeVMjX4M52ctLxTW3f35ZqajJKSkyUlFazZ8YoEzygfHxstq+nt7fuk08cHg5rm1dTg2DE8fqz5Jr6+WLWK5JoDWL8eR49i/37813/p2hSCfkNkdKRUVCApiX2ho6dn1XffiaRSJyurvMTEWaqVVOGzi6TSc5WVPf37REdLy5ApU8KFwmgfH3dbW63MsLSElxeEQvj6avDBZTJcu4bLl8EKsCrh7o7AQP0ckTL+yOVwdkZjIyQSMt+PoAEioyOlvBzJyYOudclk6w8fzhSLnaysRNu2DSpXL29qOiOVMurZ1D+bRMDjzXVxCRcKY/38/N3dNZRmMvB4cHaGUAg/P7i7D+8UiKZRW4vKSjx8iKdPwefDygrOzvD2JmPs2Fy/jgUL4OmJigpdm0LQe0gx6Eipr3/2mplAcHTjxvWHD2eUlIQlJ4u2bfO2t79UU8NIZzGrc53CZ4/09rbVsppe4bN7e0NLN/9ZKApubiADhTTB1ICSacoEbSAyOlL664UGYcrnp2/YsPbQoezS0oB//7urt7eHVZIfNmVKpLd3pLe3p52dVt/F1BReXvDzg7c3tPwIYTTIzwdIKT1BO4hTP1Kys/HDD6re7JLJEr7//gUzs+Rbt+a5uDAbzyD1feYVUBRcXPo2nl5eJNdm/OnuhoMD2ttRWwtXV11bQ9B7iIyOlPx8FBaqX9Lc2UkBw/bZhUJo+RHC2FBYiOXLMXMmfvpJ16YQDAHi1I8ULQqW7LRRQycnzJkDoZBse/QHMzOsXds3UIZA0AjZjY6UR4/w97+Pwn3eeYfjxUIEgqFD4m4jxcEBWufYq2TyZKKhBIKhQ2T0OVi8WPd3IIwGAQGgKHz++cAViuprasi8RVHIyQGAzz/ve/naa7oylqB3EKf+OZDL8c9/orFxhB93ccHOnRxvoaQ/vPYa9u8H+7fh88/75rMFBOCDDwZPWTeW+ReEUYDsRp8DHg+rV2O4jeUZBAKsWkU0VH+YMQM7dyptSAkELSEy+nxMnoyVK4ethhSFNWvg4jI2NhFGyHvv4e23++arEwjaQ2T0uZkzB+vWDWMQsakp4uMxY8ZY2kQYCT4+2LkTn36qazsIhgbJGx0NZs6EkxMyM9E/g14lXl6IjSWtPPWWr78GReG99wbP8YuJUXq5c+d4GkXQd8hudJSYOBGvvopXXsH06UPMkDQ1xcyZ2LYNiYlEQ/WcffuQmDj4YnY2aLrv3759ujCLoMeQ3eio4u0Nb2/I5XjwAM3NkMvB58PODhMnktJ4Q2H3brz9dl96E4GgDURGxwAeDy4u5ATJcNm3D3v3Ij5e13YQDASyRSIQBsOki969q2s7CAYCkVECYQg++EDblUxRE8kA5jJERgkEBATg7beVpDA6ui8nLSAARUWIiRkoBn37bezf31cMSlEDR09ESTkLKQYlEEYOI6PPfk3gFGQ3SiCMHKKbBBAZJRBGBbIV5TJERgmE54VoKMchMkogPBdEQwlERgmEkTPoiInATUgVE4HwXBD1JPx/qCqNOdBxZkkAAAAASUVORK5CYII=\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x5180120>"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=250x250 at 0x7843A48>"
      ]
     },
     "execution_count": 4,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Draw.MolToImage(m, (250,250), highlightAtoms=matches[0])"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "* **删除子结构：DeleteSubstructs(mol, query, onlyFrags, useChirality)**<br />\n",
    "mol: 要操作的mol对象<br />\n",
    "query: 要操作的子结构<br />\n",
    "onlyFrags: 默认False，即只要匹配一致就删除。为True时，只有当匹配且为一个单独的片段才删除<br />\n",
    "useChirality: 匹配手性，默认False<br />\n",
    "原始的分子不会被改变，新的分子将作为返回值返回"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=250x250 at 0x7A6D988>"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "rm = Chem.DeleteSubstructs(m, patt)\n",
    "Draw.MolToImage(rm, (250,250))"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## 2.替换子结构\n",
    "现在把苯甲基变成羟甲基，也就是丝氨酸\n",
    "* 设置要替换的结构"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x5180120>"
      ]
     },
     "execution_count": 6,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "repl = Chem.MolFromSmiles('CO')\n",
    "m.GetSubstructMatch(patt)\n",
    "m"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "* **替换子结构：ReplaceSubstructs(mol, query, replacement, replaceAll, replacementConnectionPoint, useChirality)**<br />\n",
    "mol: 要操作的mol对象<br />\n",
    "query: 要操作的子结构<br />\n",
    "replacement：要替换上去的结构<br />\n",
    "replaceAll: 默认False，即如果出现多个匹配的子结构，那就进行多次替换并产生不同的新分子。为True时，对所有匹配结构进行替换并产生一个分子<br />\n",
    "replacementConnectionPoint：默认0，从哪里成键<br />\n",
    "useChirality: 匹配手性，默认False"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7a618d0>"
      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "rms = AllChem.ReplaceSubstructs(m, patt, repl)\n",
    "rms[0]"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "* 苯丙氨酸变成异亮氨酸<br />\n",
    "replacementConnectionPoint：默认0，要从哪个原子处成键，这里选择1或2"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7a61bd0>"
      ]
     },
     "execution_count": 8,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "repl = Chem.MolFromSmiles('CCCC')\n",
    "rms = AllChem.ReplaceSubstructs(m, patt, repl, replacementConnectionPoint=1)\n",
    "rms[0]"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "* 有时也会产生一些奇奇怪怪的结构，比如生成个乙酸乙酯<br />\n",
    "patt中的\"[$(OC=O)]\"表示寻找羟基氧，而非羰基氧。对SMARTS不明白的可以看看另一篇文章：SMARTS规则速查表。"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7a61ed0>"
      ]
     },
     "execution_count": 9,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m = Chem.MolFromSmiles('CC(=O)O')\n",
    "patt = Chem.MolFromSmarts('[$(OC=O)]')\n",
    "repl = Chem.MolFromSmiles('OCC')\n",
    "rms = Chem.ReplaceSubstructs(m, patt, repl)\n",
    "rms[0]"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "* 检查分子：Chem.SanitizeMol(rms[0])<br />\n",
    "计算凯库勒式、检查化合价、芳香性、共轭及杂化"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7a61ed0>"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "Chem.SanitizeMol(rms[0])\n",
    "rms[0]"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## 3.切掉侧链\n",
    "保留氨基酸的母核：NH2-C-COOH\n",
    "* **切掉侧链，保留母核：ReplaceSidechains(mol, coreQuery , useChirality)**<br />\n",
    "mol: mol对象<br />\n",
    "coreQuery: 母核结构<br />\n",
    "useChirality: 匹配手性，默认False"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7a72760>"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m = Chem.MolFromSmiles('c1ccccc1CC(N)C(=O)O')\n",
    "core = Chem.MolFromSmiles('NCC(=O)O')\n",
    "m1 = Chem.ReplaceSidechains(m, core)\n",
    "m1"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## 4.切掉母核\n",
    "保留R基，去除母核\n",
    "* **切掉母核：ReplaceCore(mol, core , ...)**<br />\n",
    "mol: mol对象<br />\n",
    "coreQuery: 母核结构<br />\n",
    "保留侧链，去掉母核"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7a728a0>"
      ]
     },
     "execution_count": 12,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "r = AllChem.ReplaceCore(m, core)\n",
    "r"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "* **获取侧链片段：GetMolFrags(mol, asMols, sanitizeFrags, ...)**<br />\n",
    "asMols：默认False，即返回原子索引。True时，将片段转成mol对象<br />\n",
    "sanitizeFrags：默认True，即返回时会进行检查。"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7a77c30>"
      ]
     },
     "execution_count": 13,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "side_mols = Chem.GetMolFrags(r, asMols=True)\n",
    "side_mols[0]"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "* **获取多个侧链片段**"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=800x100 at 0x7A7EF88>"
      ]
     },
     "execution_count": 14,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m1 = Chem.MolFromSmiles('c1c(CCO)ncnc1C(=O)O')\n",
    "core = Chem.MolFromSmiles('c1cncnc1')\n",
    "tmp = AllChem.ReplaceCore(m1, core)\n",
    "side_mols = Chem.GetMolFrags(tmp, asMols=True)\n",
    "Draw.MolsToGridImage([x for x in side_mols], molsPerRow=4, subImgSize=(200,100))"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## 5.其他分子切分方法\n",
    "- BRICS算法，基于可合成的键进行拆分分子\n",
    "- Recap算法，模仿实验中的正向合成来做逆向拆分\n",
    "\n",
    "此外，rdkit中还提供了非常灵活的函数，用来对指定的键进行拆解来获得分子片段，下面以断裂掉所有环中原子和环外原子间的键为例，来做一个简要的介绍。\n",
    "- 先定义一个包含环状结构的分子\n",
    "- 通过SMARTS定义要断裂键所涉及的原子\n",
    "- 查找匹配所有符合SMARTS的子结构"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "((0, 1), (4, 3), (6, 5), (7, 8))\n"
     ]
    },
    {
     "data": {
      "image/png": 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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7a72b20>"
      ]
     },
     "execution_count": 15,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m = Chem.MolFromSmiles('CC1CC(O)C1CCC1CC1')\n",
    "patt = Chem.MolFromSmarts('[!R][R]')\n",
    "bis = m.GetSubstructMatches(patt)\n",
    "print(bis)\n",
    "m"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [],
   "source": [
    "Draw.MolToFile(m, 'data/substructure_delete_replace_split_6.png', size=(150, 150))"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "- 遍历匹配上的原子对\n",
    "- 通过匹配得到的原子索引，获取相应的键：GetBondBetweenAtoms()\n",
    "- 获得键的索引：GetIdx()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[0, 3, 5, 7]"
      ]
     },
     "execution_count": 17,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "bs = [m.GetBondBetweenAtoms(x, y).GetIdx() for x, y in bis]\n",
    "bs"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "- 通过断裂键来获取片段：FragmentOnBonds(mol, bondIndices, addDummies, bondTypes , ...)<br />\n",
    "mol：要拆解的分子<br />\n",
    "bondIndices：键的索引<br />\n",
    "addDummies：默认True，即添加一个虚原子来标明断裂的位置<br />\n",
    "bondTypes：片段和虚原子之间用什么键连接，默认是单键"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x7a70620>"
      ]
     },
     "execution_count": 18,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "nm = Chem.FragmentOnBonds(m, bs, addDummies=False)\n",
    "nm"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "metadata": {},
   "outputs": [],
   "source": [
    "Draw.MolToFile(nm, 'data/substructure_delete_replace_split_7.png', size=(200, 200))"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "- 从一个混合物中，获取所有片段：Chem.GetMolFrags()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "iVBORw0KGgoAAAANSUhEUgAAA+gAAABkCAIAAACaW42NAAAP3ElEQVR4nO3dXUhU6QPH8Wcm05TeqCg2eqFSW0s33Nokt9pajNBN2Bslds1iA91unJnK1crdjBQ0X5rxJhTaVQs2rKsSLSx6IQ3ZNgstSaeWXtgorK0tKi3n/C9Oa/3NNHVmnnPOfD9I4GT5o4vp29OZMyZFUQQAAAAAbTPLHgAAAABgYIQ7AAAAoAOEOyBTV1dXV1eX7BUAAEAHCHdAmvLy8nnz5kVERJSWlsreAgAAtM7Ei1MBKcrLyzdu3OhyuYQQZrN5//79GzZskD0KAABoFyfugAQ91Z6bm1tUVORyuX744QfO3QEAQD/8ZA8AfM671b59+3b1wS1btmzatEkIkZqaKnUdAADQKMId8Ko+q33z5s2CdgcAAP0i3AHv6bPaVbQ7AADoH+EOeEk/1a6i3QEAQD8Id8AbBqx2Fe0OAAA+hHAHPO4jq11FuwMAgD4R7oBnDaraVbQ7AAB4H+EOeNAQql1FuwMAgF4Id8BThlztKtodAAC8i3AHPGKY1a6i3QEAQA+z7AGAAbml2lWbN28uKipSFGXTpk2lpaXuWggAgBt1dHQUFxfHxsbeuHFD9hYjMymKInsDYChurPYexcXFW7ZsMZlM+/bt49wdAKA1NpvNbrcLIQICAmw22/bt28eMGSN7lAFx4g64kyeqXXDuDgDQgyVLlrx+/TovL2/u3LllZWXd3d2yFxkN4Q64jYeqXUW7AwA0LiEhobGxcenSpffu3UtNTV28ePH58+dljzIUwh1wD49Wu4p2BwBo3MKFC8+dO1dVVTVz5sxLly4tW7YsPj7+1q1bsncZBOEOuIEXql1FuwMANM5kMiUkJFy7dm3nzp2BgYHV1dXz5s3LzMx89uyZ7Gm6R7gDw+W1alfR7gAA7QsKCsrOzm5ra1u3bt2LFy/y8/PDwsIqKyu5LcpwEO7AsHi52lW0OwBAF6ZNm1ZZWXnhwoWoqKi7d++uX79+yZIljY2NsnfpFeEODJ2UalfR7gAAvYiKimpoaKioqJgyZUpjY2N0dHRycvL9+/dl79Ifwh0YIonVrqLdAQB6YTabk5OTnU7nzp07R44ceeDAgeDg4Ozs7M7OTtnT9IRwB4ZCerWraHcAgI6MHj06Ozu7ubk5ISHh2bNnu3btioiIOHz4sOxdukG4A4OmkWpX0e4AAH0JCQmpqqqqq6sLDw9vb29PTEyMiYlpaWmRvUsHCHdgcDRV7SraHQCgOzExMU1NTaWlpZMmTTp16lRkZGRqampHR4fsXZpGuAODoMFqV9HuAADd8fPzS0lJuX79elpamqIoZWVlc+fOdTgc3d3dsqdpFOEOfCzNVruKdgcA6NGECRMcDkdzc/Pq1asfPXpktVojIiKOHz8ue5cWEe7AR9F4tatodwCAToWFhR0/fvzo0aOzZ89ubW2NjY2Nj4+/efOm7F3aQrgDA9NFtatodwCAfsXHx7e2ttrt9rFjx1ZXV4eFhVksln///Vf2Lq0g3IEB6KjaVbQ7AEC//P39LRZLa2trSkrK69evS0pKPv3007KyMpfLJXuafIQ70B/dVbuKdgcA6NrUqVNLS0vVt1m9d+9eampqVFRUfX297F2SEe7AB+m02lW0OwBA7xYtWnT+/PmqqqoZM2ZcvHhx2bJliYmJt2/flr1LGsId6Juuq11FuwMA9M5kMiUkJLS2tu7cuTMgIODw4cNhYWHZ2dkvX76UPU0Cwh3ogwGqXUW7AwAMICgoKDs7u62tbd26dc+fP9+1a1doaGhlZaWiKLKneRXhDvRmmGpX0e4AAGOYPn16ZWXl6dOnFyxYcOfOnfXr13/99ddXrlyRvct7CHfg/xis2lW0OwDAMFasWHHp0qWKiorJkyefOXPm888/T05OfvDggexd3kC4A28ZstpVtDsAwDDMZnNycvL169czMjL8/PwOHDgwd+7c/Pz8zs5O2dM8i3AH3jBwtatodwCAkYwfPz4vL6+5ufmbb755/PhxZmbmZ599Vl1dLXuXBxHugBA+UO0q2h0AYDChoaHV1dV1dXXz589va2uLj49ftWrV1atXZe/yCMId8JVqV9HumuZwCJPpzYfTKYQQTufbRxyO/n5tbe3HfiUAGE5MTExTU5Pdbh83btzJkycjIyMtFsuTJ09k73Izwv2jOJ1O038cDofT6aytrRVCOByOnsedTuf7Xyl7OAbmU9Wuot21y2IRNTVCCKEoIjhYCCGCg4V6s7OaGmGxfPAXOhwiLk60twtFEYoiqqpEaqpXFgOAVowcOdJisdy4cSMtLc3lcpWUlMyZM8fhcHR3d8ue5jaE+8Bqa2tDQkJqamoURVFvFxoSEtLW1iaEsFgsNTU1QghFUYKDg4UQwcHB6tfU1NRY+vlbFtrgg9Wuot0NxekUVqtob3/T+kKI+npRViZqa6XOAgAJJk6c6HA4/vjjj+XLlz98+NBqtS5atOjcuXOyd7kH4T4Ap9MZFxdXU1MTGxurPqLG+rVr1+QOw/D5bLWraHfjKCgQ0dFvq12VkiJyciQNAgDJIiMjz549e/To0VmzZl2+fPmrr76Kj4//66+/ZO8aLsJ9AAUFBdHR0T3Vrur1KfTIx6tdRbsbRFmZSEzs/eC334qGhjcXygOAT4qPj7969WpeXt6YMWOqq6vnz5+fmZn59OlT2buGjnAfQFlZWXh4+PuPUzm61tnZmZub63K58vPzfbbaVZs3b87Pz1cUpbCw0PC3vzWmD6V5SIgQQrS3e3ML5Hr3RVY65eSfmnC3wMDAjIyMa9eufffddy9fvszPz6+qqpI9auj8ZA/QNPUZ5Ntvv5U9BICPMZkG9/WhoZ7ZAQDQEMLdPUyD/VsWUgUEBOzevTspKSkjI+PVq1c7duyQvUiaoqKijIwMs9mclZUVEBAgew7+o95JpgfPMPgIPXdHANDjxYsXJSUlubm5T58+DQwMTEtLS3z/2kL9INzdo9dzJR2vfWvXrhVCJCUlZWVlCSF8s92Lioq2bt1qNpt//fXX9evXy56DIVFfk9rWJnjtDQD8v2PHjlksFvU1qWvWrCkpKZk1a5bsUcNCuMN3+Xi7U+3GER0t3r/PlXp1u3qlOwD4mKamJqvVqt4FMjIy0m63L1++XPYoN+DFqf1Rb82u3rIdhrR27dqDBw+OGDEiKysrNzdX9hzvodoNJTxctLT0frCtrY97RAKA0T18+NBisXzxxRfnzp2bOHGi3W5X7+kue5d7EO4DiI6O7vPVx6m8K6FR+GC7U+1Gk54uGhp6v92S1SqysiQNAgAJXr165XA45syZU1JSYjab09LSbty4YbFYRowYIXua2xDuA8jKympoaOh1g6ra2lpuNWMkPtXuVLsRmExvP4QQwcHCbhdxcW9vDfnllyIlhaveAfiOkydPRkZGWq3WJ0+exMTENDU1ORyOcePGyd7lZoT7AGJjY1NSUkLeuU60trY2JydnaO/BxItWNctH2p1q1zqHQ8TFCSGEyfSmwp3ON3UeFyccjjc/pShvP9SftVhETY0ICXlT84mJgveaAOAb2tra1qxZs2rVqqtXr4aGhh47dqyurm7+/Pmyd3mGgo9gt9t7/sRSUlL6fLy9vV1RlPZ33u7Ebre/+5vwB659v//+u/ofajk5ObK3uF9hYaEQwmw2l5eXy96CYej1NMKzCgANsFqtQoji4mJvftN//vknIyPD399fCDF+/Pi8vLzOzk5vDvA+k8I9X73CZDIpiqL+KHsL+nPo0KGkpKTu7u6cnBwj3WeGs3bjUE/cP/QpAMhgs9nsdntxcbHNZvPCt3O5XAcPHkxPT3/w4IHZbP7+++8LCwsnT57shW8tF7eD9AZ6XUcMeY9Iqt1QqHYAvu3MmTNWq/XKlStCiBUrVtjt9gULFsge5SVc4w70ZrDr3al2AIAx3LlzJzk5eeXKlVeuXJk+fXpFRcXp06d9p9oFJ+5ewHG7Hhnm3J1qNzKO2wH4jOfPn+/Zsyc/P//ly5dBQUHp6emZmZmjRo2SvcvbCHegbwZod6rdyKh2AL5BUZQjR45s3br19u3bJpMpISGhsLBwxowZsnfJQbh7w7t3geQAXkd03e5Uu5FR7QB8w8WLFy0WS0NDgxBi0aJFdrv9yy+/lD1KJq5x97h3b+Kjfip7EQZBp9e7U+1G9v5dZQDAcP7+++/U1NSoqKiGhoapU6eWlpY2Njb6eLULTtyBAenu3J1qNz5iHYBxdXV17du37+eff3769Km/v/+PP/64e/fusWPHyt6lCYS7l/RcLcOlMnqko3an2o2PJxAAxnXs2DGr1Xrz5k0hxJo1axwOx+zZs2WP0hDC3UuIdb3TRbtT7QAAnWptbbXZbCdOnBBChIWF7d27d/Xq1bJHaQ7XuAMfS+PXu1PtAAA9evTokcViiYiIOHHixIQJE+x2e3NzM9XeJ07cgUHQ7Lk71Q4A0J1Xr1799ttvO3bs6Ojo8PPzS0lJyc3NnTRpkuxd2kW4A4OjwXan2gEAunPy5EmbzdbS0iKEiImJ2bt3b3h4uOxRWselMsCgaeqaGaodAKAv7e3tiYmJq1atamlpCQkJqaqqqquro9o/BifuwFBo5NydagcA6Mjjx4/z8vLsdntnZ+fo0aO3bNmybdu2gIAA2bt0g3AHhkh6u1PtAAC9cLlcBw8e/Omnn+7fv282m9etW1dQUDBlyhTZu3SGcAeGTmK7U+0AAL04e/as1Wq9fPmyECIqKsrhcERFRckepUtc4w4Mi5Tr3al2AIAu3L17Nzk5eeXKlZcvX542bVpFRcWFCxeo9iHjxB0YLi+fu1PtAADte/78+Z49e/bs2fPixYugoKD09PSMjIzAwEDZu/SNcAfcwGvtTrUDADROUZQjR46kp6ffunXLZDIlJCQUFBTMnDlT9i4jINwB9/BCu1PtAACN+/PPPy0WS319vRBi4cKFdrt96dKlskcZB9e4A27j0evdqXYAgMYdPnx48eLF9fX1n3zySWlpaWNjI9XuXpy4A+7koXN3qh0AoH0XLlwICAiw2Wzbt28fM2aM7DkGZFIURfYGwGgOHTqUlJTU3d2dk5Mz/Han2gEAGtfR0XHgwIFTp045HI45c+bInmNYhDvgEe5qd6odAACouFQG8Ai3XDNDtQMAgB6EO+Apw2x3qh0AALyLcAc8aMjtTrUDAIBeCHfAs4bQ7lQ7AAB4H+EOeNyg2p1qBwAAfSLcAW/4yHan2gEAwIcQ7oCXDNjuVDsAAOgH4Q54Tz/tTrUDAID+Ee6AV/XZ7lQ7AAAYEOEOeFuvdh81ahTVDgAABmRSFEX2BsAXlZeXb9y40eVyCSHMZvP+/fs3bNggexQAANAuwh2Q5tChQ7/88ovZbN62bRtn7QAAoH+EOyBTV1eXEMLf31/2EAAAoHWEOwAAAKADZtkDAAAAAAyMcAcAAAB04H87G1BkY/cunAAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "<PIL.PngImagePlugin.PngImageFile image mode=RGB size=1000x100 at 0x7A6D9C8>"
      ]
     },
     "execution_count": 20,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mol_list = Chem.GetMolFrags(nm, asMols=True)\n",
    "img = Draw.MolsToGridImage(mol_list, molsPerRow=5, subImgSize=(200,100))\n",
    "img"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "metadata": {},
   "outputs": [],
   "source": [
    "img.save('data/substructure_delete_replace_split_8.png')"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "- 默认情况下，使用FragmentOnBonds()时，断开的位置会用被移开的原子序号进行标记，我们也可以通过设置dummyLabels参数来自定义序号。该参数中每个元素的第一个数字表示键连接的第一个原子（键的起始原子），第二个数字表示键连接的第二个原子（键的结尾原子）。接着使用上面的例子说明一下，将环上的原子标记为1，将非环上的原子标记为10。"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "'[1*]C.[1*]CC[1*].[1*]O.[10*]C1CC([10*])C1[10*].[10*]C1CC1'"
      ]
     },
     "execution_count": 22,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "m = Chem.MolFromSmiles('CC1CC(O)C1CCC1CC1')\n",
    "patt = Chem.MolFromSmarts('[!R][R]')\n",
    "bis = m.GetSubstructMatches(patt)\n",
    "bs = []\n",
    "labels = []\n",
    "for bi in bis:\n",
    "    b = m.GetBondBetweenAtoms(bi[0], bi[1])\n",
    "    if b.GetBeginAtomIdx() == bi[0]:\n",
    "        labels.append((10, 1))\n",
    "    else:\n",
    "        labels.append((1, 10))\n",
    "    bs.append(b.GetIdx())\n",
    "nm = Chem.FragmentOnBonds(m, bs, dummyLabels=labels)\n",
    "Chem.MolToSmiles(nm, 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": "3.7.4"
  },
  "toc-autonumbering": false,
  "toc-showmarkdowntxt": true
 },
 "nbformat": 4,
 "nbformat_minor": 4
}