greglandrum/Count Ring Systems.ipynb

## Count Ring Systems.ipynb
{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [],
   "source": [
    "from rdkit import Chem\n",
    "from rdkit.Chem.Draw import IPythonConsole"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [],
   "source": [
    "def GetRingSystems(mol,includeSpiro=False):\n",
    "    ri = mol.GetRingInfo()\n",
    "    systems = []\n",
    "    for ring in ri.AtomRings():\n",
    "        ringAts = set(ring)\n",
    "        found = False\n",
    "        nSystems = []\n",
    "        for system in systems:\n",
    "            nInCommon = len(ringAts.intersection(system)) \n",
    "            if nInCommon and (includeSpiro or nInCommon>1):\n",
    "                ringAts = ringAts.union(system)\n",
    "            else:\n",
    "                nSystems.append(system)\n",
    "        nSystems.append(ringAts)\n",
    "        systems = nSystems\n",
    "    return systems      \n",
    "    "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": 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Hjy5atKjJyix1dXUURfXv319nVz7sXpjuDiNtcHUlACQ7m+k82u/Jkyfm5uYAcP78eU3HoleTmjp1qrJFoVAMHjwYALZv367p6C169uyZra0tAOzfv1/ZKJVK33rrLQBYvHgxI1mhJrCMdgt9+hAAcv8+03m0H/1AqflO7ppQWlpqbGxMUdTNmzeVjQkJCQBgZ2cnFou1kEMTM2bMAAA/Pz+FQqFs3LBhAwA4OTmJRCLtp4SawzLaLfD5JD+f6N6Tklbcu3ePfvKjtQ1NFy1aBACBgYHKFoVCQe9NvXXrVu3koNTiBP+7d+8aGhpSFJWSkqLlfNCLYBlFuuuDDz4AgFmzZmktYnl5Ob2cYFpamrKRXrXPxsamqqpKa5mIxWJnZ2cA2Lx5s7JRLpf7+Pho+e8EtQrL6KusoICo3v3m8UhSEnPZtFNGRgbdF3v48KE2465YsQIAxowZo9ro6+sLAP/73/+0lkZERAQADBkyRHW41fbt2+k7DBUVFVrLBLUKy+irrKCAjBxJeLyGL7tWGR01ahQArFq1SstxBQKBpaUlAFy8eFHZqOVF6tLT09lstp6eXmZmprLx0aNHFhYWAJCQkKCFHFDb4YCnV5ZMBgDA5YKrKyQnM51NO508efLChQs2NjZLlizRcmhLS0t69fsvv/xS2ahcpG7btm2aTqC+vv7TTz+Vy+VLly718PBQts+dO7eysvKDDz6YPHmypnNA7cN0HUfqV1ZGNm0iffuSgwcbuqL0z7mr9EZlMpmbmxv8s3GI9gmFQmtrawA4d+6csvHKlSsAYGFh8ezZM41Gpzewc3FxkUgkysaDBw/S0R89eqTR6KgDsIy+Uq5eJaGhRF+fABAAMmNGQxlNSiI8XkMZrakhT58ynehL0YuKOjk51dbWMpXDxo0bAWDkyJGqje+99x4ArFy5UnNx8/LyDAwMWCzWpUuXlI3l5eX0Yk4xMTGaC406DMvoq6C2lhw5QkaObKieLBbx9yeJiSQ/v9GNUQBy6hSZMoX060fy8xnN+MVqamr69OkDAHFxcQymIRKJ6MqVpNKBv379OkVRJiYmZWVlmggql8tHjhwJAHPnzlVtDwkJAYBRo0apjh5FugPLaNdWUkLWrCE2Ng0F1NKSRESQ4uKGdwsKnpdRQggAiY8nb71FAIitLbl+nYmMW0OPLR82bBjjJWPLli0A4OnpqZpJQEAAaGz60LfffgsAr7/+uuqDrKSkJAAwNjYuLCzURFDUeVhGu6rLl0lQENHTayignp4kOprU1LT+jdXVZMIEAkBMTMjJk5pPtD3Ky8vph9GpqalM50IkEgm9DN3x48eVjTdv3qQoytDQUO33KIuLi01NTQHgxIkTysbKykq6b/7dd9+pNxxSIyyjXUxVVVV0dPSgQe6OjnUARF+fBAWR9s5nkcnI7NkEgLDZZMcOzSTaIfRgyQkTJjCdSAN68zgulyuXy5WNGlqkbsyYMQBAb+enFB4eDgBeXl4ymUy94ZAaYRntMnJzc8PDw03/2d5z4sRfN24kT550/ISbNhGKIgAkIoIwfQFNCCFFRUX005Vbt24xnUuDuro6R0dHAIiPj1c25uTksFgsfX39YuXdk07bt28fAPTo0UP1ruvVq1fpQNldcVGZ7gTLqK6Ty+UpKSkBAQEURdEF1Nvb+8iRI1KptPMnj4khHE7DM30NLIjcgvr6+poX3HqYNm0aAHzyySfayKPNoqOj6eFHqn/h9DOf2bNnqyUEn8+nx1cdOnRI2VhbW+vq6goAa9asUUsUpDlYRnVXWVnZpk2bHBwc6OppamrK4/GysrLUGyUlhZibEwAyejQRCtV7bkIIKSkpSUlJiYqK4vF43t7eRkZGP/zwQ/PDrl27Rt9z1PLUz1bV19fTc9tjY2OVjXfv3mWz2fb29i/6ldAu9Dqq48aNU22k56QOHDhQdfQo0k1YRnXRjRs3eDyekZERXUD79++/adMmzU2jzsoivXsTAMLlkk4WMaFQeOXKlZ07d4aHh/v6+tKzKlWxWKwW53e+++67ALB8+fJOhdeMmJgYAHjjjTdUp7cnJiZWV1d3/uSXL18GADMzswcPHigb79y5w+FwWCzWlStXOh8CaRqWUZ0jEonohYrZbPakSZPOnj2rhaE/xcVk4EBiYlI9atTktq9KJ5VK7927l5iYuGbNmqCgIFdX1+a7v1lZWXl7e/N4vKioqMuXL7dYeuiN5KysrDQ9QahjZDLZwIEDAWDPnj2aOP+hQ4dUV2WWyWRDhw4FgIULF2oiHFI7LKO66Kuvvlq2bJkan2C0xbNn5KOPVgCApaXlhQsXXnLk7du3Q0ND3d3dm++MZGRk5Onp+e9//3vr1q0pKSmPHz9uNa5cLh8yZIiOj+n5+eefAaBv375amFgVGRkJAA4ODmrp7SItwDKKnqutrf3www8BQF9fX/VxRxNpaWnKumlnZxcQELBs2bIDBw7k5OR0YFwO/ZDa0dGRwamfraJ3eAaAHRoeIFZUVGRiYgIAp0+f1mggpEZYRlEjCoVi2bJlAEBR1IueEYtEor179167dq1j+2oIBILLly9HR0dHRER4e3tbWVlp7npZjX755Rf614ZaHiu1SKFQ+Pv7A8DMmTM1FAJpApZR1IKoqCj6LuesWbM6ObJKIpFkZmYeOHBg8eLFY8aMef3116ElgYGBqkPcdZBCoRg2bBgArFy58u+//9bEEz96cJWNjc2TzowHRlpHEUJa/GeNurlff/11+vTpEolk0qRJP//8s7GxcRu/sbS0NDMzMy8vLzc3Ny8vLycnp8nuxGZmZi4uLq6urm5ubq6urq+99tqECRPKy8uXLFmyefNmDXwUtfntt9+CgoLq6+sVCgXdYmhoaGRkZGhoaGVlZWVl1eLrFhttbGya3Fnm8/lubm4CgSA+Pj44OJiJz4c6CMsoeqH09PTAwMCnT58OHz785MmTPXv2bH6MUCjMycmhi2ZmZuadO3dEIpHqAXp6en379nV1dfX09KTr5ptvvtnkgf7ly5f9/f3r6+ujo6N5PJ5mP1XnPHjw4L333hOLxWKxuLKysjOnMjExMTExMTU1tbKyMjExuXfvXklJycSJE0+cOKGubJF2YBlFL1NYWDhu3LjCwsJ+/folJyc7Ojrm5+cri2ZeXl5RUVGTb7GyslItmh4eHm3pycbExHzyySccDufMmTP09iFdgkQiqa2tlUgkAoFAIBC0/fXTp0+lUqnqqQwMDEJDQ9evX0+vh4K6ECyjqBV8Pj8gIODmzZs9evQQCoVyuVz1XTMzMy6XO0gFPa+xAxYtWvTdd9/16NEjPT39jTfeUEfuOq26upru1QqFwurqaqlUSi8LjbocLKOoddXV1Y6Ojnp6es+ePXNwcHj5FXqHKRSKyZMnJyYmDhw4MC0trfkMKIR0E5ZR1LqCggIXFxczM7OHDx9qtLpVV1f7+PhkZWWNGTPm1KlTenp6mouFkLrgzqCodQcOHACAoKAgTfcQzczMEhMTbW1tz549+/nnn2s0FkLqgmUUtYL8MxXy448/1kI4BweHhIQEAwOD7du379ixQwsREeokvKhHrbh06ZKfn1/fvn2Li4vVdRu0VUeOHPnwww9ZLFZiYuL48eO1ExShjsHeKGpFbGwsAHz00Udaq6EAEBwcvGLFCrlcHhISkpubq7W4CHUA9kbRy9TW1trZ2dFj7N3c3LQZmhASGhoaFxfn5OSUkZHR4uB/hHQB9kbRyyQmJgqFwqFDh2q5hgIARVH79u3z8vIqLi6eOnVqkxmlCOkOLKPoZegreu08XGrOyMjo+PHjvXv3vnz58pw5cxjJAaFW4UU9eqHy8nJ7e3tCyKNHj2xtbZlK49atW76+vmKxeOvWrYsWLWIqDYReBHuj6IXi4uKkUunYsWMZrKEA8NZbb/30008sFmvJkiWJiYkMZoJQi7CMohdi9ope1ZQpU9atW6dQKKZPn56VlcV0Ogg1ghf1qGX5+fkDBgwwNzd//Pixco9SBhFCZsyYcfDgQQcHh4yMDGY7yAipwt4oaplyAqgu1FAAoChq9+7dI0aMePDgQUBAQE1NDdMZIdQAyyhqASHk8OHDoBtX9EqGhoaJiYnOzs43btwICwvDCymkI7CMohZcunSpuLi4b9++vr6+TOfSiI2NzcmTJy0sLI4ePbpx40am00EIAMsoahEjE0DbyNXV9fDhw2w2e/Xq1XFxcUyngxCWUdRMbW3tsWPHACA0NJTpXFo2bty4yMhIQghd7hFiFpZR1NSJEyeEQuGwYcO0PwG07WbPnm1gYHDjxo1O7iuHUOdhGUVN6c5wUaWqqqomLQkJCXV1dS4uLhYWFoykhJASllHUSHl5+dmzZ/X09HRnq/T79+/36tWryR0GHaz1qNvCMooaOXz4sFQqff/993VnfHtsbGxdXZ3qw67S0tILFy7o6+tPnTqVwcQQomEZRY3oYC/v0KFD0DilgwcPyuXyiRMn9ujRg7m8EGqAk0HRc7o2ARQAMjIy/vWvf9na2j569Ei5Uai7u3t2dvaJEycmTpzIbHoIAfZGkSp6AmhwcLCO1FD4p3c8ffp0ZQ29fft2dna2tbX1+++/z2hqCDXAMooaaHkH0LaQSqXx8fHQOCW6sIaEhOjr6zOWGUIqsIyiBr///vv9+/cdHBx8fHyYzqVBcnLy06dPXV1dhwwZQrfI5XIdnOyPujkso6jBiyaACoVCpiYL0XFnzpypbElJSeHz+f379/fy8mIkJYSawzKKGgQFBfXo0UMgEKg21tfX+/j4zJw5k77e16bKyspTp06xWKyQkBBlI11YZ8yYQVGUlvNB6EWwjKIGLBarsrJy586d9AAjmr6+/uzZswkhn376aVpamjbziY+Pl0gko0eP7tOnD90iFosTExMpitLZyf6oe8IyihqMGTPmu+++I4TMmjVLtWIuWLBg7ty5tbW1EydOLCoq0lo+zUew/vLLLyKRyMfHx9nZWWtpINQ6gpCKefPmAYCNjc29e/eUjTKZbPz48QDg6uoqFAq1kMb9+/cpijI2Nq6qqlI2vvvuuwCwa9cuLSSAUNthbxQ1sm3btgkTJjx9+jQwMFC5eBKbzT58+LCbm1teXl5ISIhcLtd0Gj/99BMhZPLkyWZmZnRLaWnpxYsXDQ0Ng4KCNB0doXbBMooaYbPZP//8M5fLbVIxzc3NT5482bNnz+Tk5OXLl2s6jeYTQGNjY+VyeWBgoKWlpaajI9Q+THeHkS4qKirq2bMnACxevFi1/dKlSwYGBgDw448/ai56eno6ANja2kqlUmXjoEGDACAxMVFzcRHqGOyNohY4OTkdO3bMwMBgy5Yt0dHRynZfX98ff/wRABYsWHD+/HkNRW8+AfTWrVvZ2dk9evQYO3ashoIi1GFYRlHLXlQxw8LCvvjiC6lUGhQUVFBQoPa4OAEUdT1Md4eRTvviiy8AwNraOj8/X9lIL1IHAAMGDBAIBOqNePz4cQBwc3NTtshkstdeew0AMjIy1BsLIbXA3ih6mc2bN0+aNKmioiIwMFA5wYnFYh06dMjd3f2vv/4KDg6WyWRqjNjiBNDHjx/3799/2LBhagyEkLpgGUUvw2KxDh48SFfMadOmKSumqalpYmKira1tSkpKeHi4usIRQqqqqvT09FTnKeEEUKTjcNlm1LoHDx4MHz68rKxs1qxZu3fvVrbfuHHDz8+vpqZm+/bt9Lh9tSgrK1NuYSISiezs7MRicWFhIU5eQroJe6OodQ4ODr/99puxsfGePXt++OEHZfvQoUP3799PUdTChQtPnTqlrnCq20DRE0B9fX2xhiKdhWUUtcmLKmZQUNCqVavkcnloaGhOTo7a4+rg3lAINYEX9agdVq9evWHDBnNz8z/++IPL5dKNhJBp06YdPXp05syZ+/fvV2O4kpISBwcHDofD5/Nx8hLSWdgbRe3w9ddfh4SEVFVVTZw4sby8nG6kKGr//v3r16/ftWuXesPRO4DiBFCk47A3itpHIpt7BfIAAAP1SURBVJG88847165d8/HxSU1NpeeGqpFIJMrLy8vKysrOzj548GBFRcXx48cnTZqk3igIqRGWUdRufD5/+PDhf//9d1hYWExMTGdOJZfLHzx4kJubm5eXl5ubm5mZeffuXYVCQb9LURRFUfPnz9+2bZs6EkdII7CMoo64deuWr6+vWCz+5ptvFi9e3PZv5PP52dnZWVlZOTk52dnZeXl5tbW1qgfo6+u7urpyudxBgwax2exVq1bV1dXt3Llzzpw56v4QCKkHllHUQQkJCfTSnwkJCS+66K6vry8oKMjMzKQ7mzdu3Hj8+HGTY+zs7Nzc3FxdXT09Pd3c3Nzc3AwNDZXvHjhwICwsjMPhJCcn08s2I6RrsIyijtu4ceOqVatMTU2vXLkyePBg5RW6sm6qXqHTLCwsuFwuXTfd3NyGDBliY2Pz8ijLli3bvHmztbV1Wlqai4uLJj8QQh2BZRR1HCFk5syZsbGxVlZWDg4Od+/ebX6F7ubmxuVyuVyuu7v7oEGD7O3t2xtFoVBMnTr1+PHjzs7OGRkZrZZdhLQMyyjqlPr6+sDAQBaLdfr0aWh2hc7lctXyKF8ikfj5+V2/fv3tt99OSUnB5fKQTsEyitTgr7/+qqio4HK5yq2T1K60tNTLy6ukpOTTTz/ds2ePhqIg1AFYRlGXkZmZ+fbbb9fU1Gzbti0iIoLpdBBqgGUUdSVxcXGhoaEsFuvkbyfHvT+O6XQQAgBgr127lukcEGorLpdLCCmWF18Muuhr4WvLsW39exDSMOyNoi6GEBJ2L+ynqp+c9J0yBmb01OvJdEaou8MyirqeWkXtqIJR6eJ0b1Pvc/3PGVBqntePULvgCk+o6zFkGf7q/Gsf/T5/iP7gPeAxnQ7q7rCMoi7pNc5rif0STVmmP1X8FFkWyXQ6qFvDi3rUhSVVJk0smqggijinuGCrYKbTQd0U9kZRFzbeYvx/X/8vARL2IOx6zXWm00HdFPZGUZfHe8jb/XT365zXMwZm9Ob0Zjod1O1gGUVdnpRIxxSOuVh90cPY47LLZWOWMdMZoe4FL+pRl8ehOEedjjobOOdKcvHSHmkf9kbRKyKvNk8gE3ibejOdCOp2sDeKXhGuhq62HFvqJkX/2fakYfsm6ibFbGLolYdlFL06+uf2L3ArIB6EeJAjgiPJVclMZ4S6BbyoR68Iuvu5sNfCJu3UTYp44D9ypEHYG0WvDhdD3KkJMQDLKHpFuBi65NfmK78srCssrCtkMB/UfWAZRa+IcebjPnv0mbJ0zrw/81TlKWZTQt2EHtMJIKQ2BW4F/XP706+jekc1v0+KkCbgIyaEEOoUvKhHCKFOwTKKEEKd8v9FSXD3QJLv4AAAAABJRU5ErkJggg==\n",
      "text/plain": [
       "<rdkit.Chem.rdchem.Mol at 0x260a3cdc350>"
      ]
     },
     "execution_count": 17,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "mol = Chem.MolFromSmiles('CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3')\n",
    "mol"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[{1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12}, {14, 15, 16, 17, 18, 19}]"
      ]
     },
     "execution_count": 19,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "GetRingSystems(mol)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "[{0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13}]"
      ]
     },
     "execution_count": 21,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# anthracene\n",
    "mol = Chem.MolFromSmiles('c1ccc2cc3ccccc3cc2c1')\n",
    "GetRingSystems(mol)"
   ]
  },
  {
   "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": "3.6.5"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 2
}
	{
	"cells": [
	{
	"cell_type": "code",
	"execution_count": 6,
	"metadata": {},
	"outputs": [],
	"source": [
	"from rdkit import Chem\n",
	"from rdkit.Chem.Draw import IPythonConsole"
	]
	},
	{
	"cell_type": "code",
	"execution_count": 16,
	"metadata": {},
	"outputs": [],
	"source": [
	"def GetRingSystems(mol,includeSpiro=False):\n",
	" ri = mol.GetRingInfo()\n",
	" systems = []\n",
	" for ring in ri.AtomRings():\n",
	" ringAts = set(ring)\n",
	" found = False\n",
	" nSystems = []\n",
	" for system in systems:\n",
	" nInCommon = len(ringAts.intersection(system)) \n",
	" if nInCommon and (includeSpiro or nInCommon>1):\n",
	" ringAts = ringAts.union(system)\n",
	" else:\n",
	" nSystems.append(system)\n",
	" nSystems.append(ringAts)\n",
	" systems = nSystems\n",
	" return systems \n",
	" "
	]
	},
	{
	"cell_type": "code",
	"execution_count": 17,
	"metadata": {},
	"outputs": [
	{
	"data": {
	"image/png": 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\n",
	"text/plain": [
	"<rdkit.Chem.rdchem.Mol at 0x260a3cdc350>"
	]
	},
	"execution_count": 17,
	"metadata": {},
	"output_type": "execute_result"
	}
	],
	"source": [
	"mol = Chem.MolFromSmiles('CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3')\n",
	"mol"
	]
	},
	{
	"cell_type": "code",
	"execution_count": 19,
	"metadata": {},
	"outputs": [
	{
	"data": {
	"text/plain": [
	"[{1, 2, 4, 5, 6, 7, 8, 9, 10, 11, 12}, {14, 15, 16, 17, 18, 19}]"
	]
	},
	"execution_count": 19,
	"metadata": {},
	"output_type": "execute_result"
	}
	],
	"source": [
	"GetRingSystems(mol)"
	]
	},
	{
	"cell_type": "code",
	"execution_count": 21,
	"metadata": {},
	"outputs": [
	{
	"data": {
	"text/plain": [
	"[{0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13}]"
	]
	},
	"execution_count": 21,
	"metadata": {},
	"output_type": "execute_result"
	}
	],
	"source": [
	"# anthracene\n",
	"mol = Chem.MolFromSmiles('c1ccc2cc3ccccc3cc2c1')\n",
	"GetRingSystems(mol)"
	]
	},
	{
	"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": "3.6.5"
	}
	},
	"nbformat": 4,
	"nbformat_minor": 2
	}