cage_descriptors.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import pywindow as pw\n",
    "import numpy as np\n",
    "import pandas as pd\n",
    "import matplotlib.pyplot as plt"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Lets use _pywindow_ to calculate different descriptors for all 74 cages"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "cages = np.loadtxt(\"all_cages/all_cages.txt\", dtype=str)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "133"
      ]
     },
     "execution_count": 3,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "property_file = open(\"pywindow_cage_descriptors.csv\", \"w\")\n",
    "property_file.write(\"cage,molecule_diameter_A,pore_diameter_A,nb_windows,window1,window2,window3,window4,window5,window6,window7,window8,window9,window10\\n\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Cage  A11\n",
      "Cage  B11\n",
      "Cage  B13\n",
      "Cage  B15\n",
      "Cage  B18\n",
      "Cage  B1\n",
      "Cage  B23\n",
      "Cage  B24\n",
      "Cage  B25\n",
      "Cage  B26\n",
      "Cage  B2\n",
      "Cage  B4\n",
      "Cage  B5\n",
      "Cage  B6\n",
      "Cage  B8\n",
      "Cage  B9\n",
      "Cage  C11\n",
      "Cage  C13\n",
      "Cage  C15\n",
      "Cage  C18\n",
      "Cage  C1\n",
      "Cage  C20\n",
      "Cage  C21\n",
      "Cage  C23\n",
      "Cage  C24\n",
      "Cage  C25\n",
      "Cage  C26\n",
      "Cage  C2\n",
      "Cage  C4\n",
      "Cage  C5\n",
      "Cage  C6\n",
      "Cage  C8\n",
      "Cage  C9\n",
      "Cage  CB5\n",
      "Cage  CB6\n",
      "Cage  CB7\n",
      "Cage  CC10\n",
      "Cage  CC1\n",
      "Cage  CC2\n",
      "Cage  CC3\n",
      "Cage  CC4\n",
      "Cage  CC5\n",
      "Cage  CC9\n",
      "Cage  CD1\n",
      "Cage  CD2\n",
      "Cage  CD3\n",
      "Cage  CP1\n",
      "Cage  CP3\n",
      "Cage  CP4\n",
      "Cage  CP5\n",
      "Cage  DC1\n",
      "Cage  GC1\n",
      "Cage  HC1\n",
      "Cage  IC1\n",
      "Cage  IC2\n",
      "Cage  MC1\n",
      "Cage  MC2\n",
      "Cage  MC3\n",
      "Cage  MC4\n",
      "Cage  MC5\n",
      "Cage  MC6\n",
      "Cage  MC7\n",
      "Cage  NC1\n",
      "Cage  NC2\n",
      "Cage  RCC1a\n",
      "Cage  RCC1b\n",
      "Cage  RCC1c\n",
      "Cage  RCC1d\n",
      "Cage  RCC3a\n",
      "Cage  RCC3b\n",
      "Cage  WC1\n",
      "Cage  WC2\n",
      "Cage  WC3\n",
      "Cage  WC4\n"
     ]
    }
   ],
   "source": [
    "for cage in cages:\n",
    "    print(\"Cage \", cage)\n",
    "    molsys = pw.MolecularSystem.load_file(\"all_cages/%s.xyz\" % cage)\n",
    "    mol = molsys.system_to_molecule()\n",
    "    mol.calculate_maximum_diameter()\n",
    "    mol.calculate_pore_diameter()\n",
    "    mol.calculate_windows()\n",
    "    nb_windows = len(mol.calculate_windows())\n",
    "    property_file.write(\"%s,%f,%f,%d\" % (cage,\n",
    "                       mol.properties['maximum_diameter']['diameter'],\n",
    "                       mol.properties['pore_diameter']['diameter'],\n",
    "                       nb_windows)\n",
    "                       )\n",
    "    for i in range(nb_windows):\n",
    "        if i >= nb_windows:\n",
    "            property_file.write(\",%f\" % (-1))\n",
    "        else:\n",
    "            property_file.write(\",%f\" % (mol.properties['windows']['diameters'][i]))\n",
    "    property_file.write(\"\\n\")\n",
    "property_file.close()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/html": [
       "<div>\n",
       "<style scoped>\n",
       "    .dataframe tbody tr th:only-of-type {\n",
       "        vertical-align: middle;\n",
       "    }\n",
       "\n",
       "    .dataframe tbody tr th {\n",
       "        vertical-align: top;\n",
       "    }\n",
       "\n",
       "    .dataframe thead th {\n",
       "        text-align: right;\n",
       "    }\n",
       "</style>\n",
       "<table border=\"1\" class=\"dataframe\">\n",
       "  <thead>\n",
       "    <tr style=\"text-align: right;\">\n",
       "      <th></th>\n",
       "      <th>cage</th>\n",
       "      <th>molecule_diameter_A</th>\n",
       "      <th>pore_diameter_A</th>\n",
       "      <th>nb_windows</th>\n",
       "      <th>window1</th>\n",
       "      <th>window2</th>\n",
       "      <th>window3</th>\n",
       "      <th>window4</th>\n",
       "      <th>window5</th>\n",
       "      <th>window6</th>\n",
       "      <th>window7</th>\n",
       "      <th>window8</th>\n",
       "      <th>window9</th>\n",
       "      <th>window10</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>0</th>\n",
       "      <td>A11</td>\n",
       "      <td>20.231685</td>\n",
       "      <td>10.775717</td>\n",
       "      <td>4</td>\n",
       "      <td>6.486827</td>\n",
       "      <td>6.495351e+00</td>\n",
       "      <td>6.515908</td>\n",
       "      <td>6.513082</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>1</th>\n",
       "      <td>B11</td>\n",
       "      <td>20.908234</td>\n",
       "      <td>6.236104</td>\n",
       "      <td>4</td>\n",
       "      <td>6.906180</td>\n",
       "      <td>6.457134e+00</td>\n",
       "      <td>6.461445</td>\n",
       "      <td>6.907686</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>2</th>\n",
       "      <td>B13</td>\n",
       "      <td>24.710853</td>\n",
       "      <td>3.411106</td>\n",
       "      <td>4</td>\n",
       "      <td>2.883196</td>\n",
       "      <td>2.187300e+00</td>\n",
       "      <td>1.188978</td>\n",
       "      <td>3.767479</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>3</th>\n",
       "      <td>B15</td>\n",
       "      <td>25.352275</td>\n",
       "      <td>9.821895</td>\n",
       "      <td>4</td>\n",
       "      <td>8.941601</td>\n",
       "      <td>7.952206e+00</td>\n",
       "      <td>8.293331</td>\n",
       "      <td>7.924190</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>4</th>\n",
       "      <td>B18</td>\n",
       "      <td>28.057412</td>\n",
       "      <td>11.415736</td>\n",
       "      <td>4</td>\n",
       "      <td>9.804731</td>\n",
       "      <td>1.054376e+01</td>\n",
       "      <td>9.764163</td>\n",
       "      <td>10.472689</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>5</th>\n",
       "      <td>B1</td>\n",
       "      <td>15.162303</td>\n",
       "      <td>2.062027</td>\n",
       "      <td>3</td>\n",
       "      <td>2.297840</td>\n",
       "      <td>2.276796e+00</td>\n",
       "      <td>2.280509</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>6</th>\n",
       "      <td>B23</td>\n",
       "      <td>22.291648</td>\n",
       "      <td>9.486271</td>\n",
       "      <td>6</td>\n",
       "      <td>4.695853</td>\n",
       "      <td>4.722788e+00</td>\n",
       "      <td>4.945020</td>\n",
       "      <td>4.653986</td>\n",
       "      <td>4.798473</td>\n",
       "      <td>4.625966</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>7</th>\n",
       "      <td>B24</td>\n",
       "      <td>25.045440</td>\n",
       "      <td>8.621077</td>\n",
       "      <td>6</td>\n",
       "      <td>5.900074</td>\n",
       "      <td>6.582749e+00</td>\n",
       "      <td>6.422583</td>\n",
       "      <td>4.572584</td>\n",
       "      <td>4.614291</td>\n",
       "      <td>5.928463</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>8</th>\n",
       "      <td>B25</td>\n",
       "      <td>29.485952</td>\n",
       "      <td>11.513274</td>\n",
       "      <td>6</td>\n",
       "      <td>8.056835</td>\n",
       "      <td>7.675094e+00</td>\n",
       "      <td>7.227638</td>\n",
       "      <td>7.863586</td>\n",
       "      <td>8.364782</td>\n",
       "      <td>7.952365</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>9</th>\n",
       "      <td>B26</td>\n",
       "      <td>32.689924</td>\n",
       "      <td>12.512352</td>\n",
       "      <td>6</td>\n",
       "      <td>7.518025</td>\n",
       "      <td>8.351884e+00</td>\n",
       "      <td>7.277498</td>\n",
       "      <td>7.011017</td>\n",
       "      <td>7.935627</td>\n",
       "      <td>8.383361</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>10</th>\n",
       "      <td>B2</td>\n",
       "      <td>17.336099</td>\n",
       "      <td>1.952563</td>\n",
       "      <td>3</td>\n",
       "      <td>2.128077</td>\n",
       "      <td>2.240444e+00</td>\n",
       "      <td>2.272901</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>11</th>\n",
       "      <td>B4</td>\n",
       "      <td>24.988860</td>\n",
       "      <td>2.014067</td>\n",
       "      <td>3</td>\n",
       "      <td>2.266976</td>\n",
       "      <td>2.180589e+00</td>\n",
       "      <td>2.280419</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>12</th>\n",
       "      <td>B5</td>\n",
       "      <td>21.904760</td>\n",
       "      <td>1.927584</td>\n",
       "      <td>3</td>\n",
       "      <td>2.264111</td>\n",
       "      <td>2.254126e+00</td>\n",
       "      <td>2.205305</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>13</th>\n",
       "      <td>B6</td>\n",
       "      <td>26.319138</td>\n",
       "      <td>1.960726</td>\n",
       "      <td>3</td>\n",
       "      <td>2.271140</td>\n",
       "      <td>2.261290e+00</td>\n",
       "      <td>2.138824</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>14</th>\n",
       "      <td>B8</td>\n",
       "      <td>21.386947</td>\n",
       "      <td>2.013436</td>\n",
       "      <td>3</td>\n",
       "      <td>2.266389</td>\n",
       "      <td>2.191267e+00</td>\n",
       "      <td>2.251810</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>15</th>\n",
       "      <td>B9</td>\n",
       "      <td>21.368621</td>\n",
       "      <td>1.911285</td>\n",
       "      <td>3</td>\n",
       "      <td>2.263271</td>\n",
       "      <td>2.255274e+00</td>\n",
       "      <td>2.192373</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>16</th>\n",
       "      <td>C11</td>\n",
       "      <td>23.179189</td>\n",
       "      <td>6.183859</td>\n",
       "      <td>4</td>\n",
       "      <td>6.376887</td>\n",
       "      <td>6.422271e+00</td>\n",
       "      <td>8.438577</td>\n",
       "      <td>8.332422</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>17</th>\n",
       "      <td>C13</td>\n",
       "      <td>25.032129</td>\n",
       "      <td>3.458007</td>\n",
       "      <td>4</td>\n",
       "      <td>3.044932</td>\n",
       "      <td>3.924873e+00</td>\n",
       "      <td>7.183616</td>\n",
       "      <td>3.057828</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>C15</td>\n",
       "      <td>27.729798</td>\n",
       "      <td>9.719958</td>\n",
       "      <td>4</td>\n",
       "      <td>8.672996</td>\n",
       "      <td>8.304405e+00</td>\n",
       "      <td>8.750202</td>\n",
       "      <td>8.632249</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>19</th>\n",
       "      <td>C18</td>\n",
       "      <td>30.342536</td>\n",
       "      <td>11.066616</td>\n",
       "      <td>4</td>\n",
       "      <td>10.382257</td>\n",
       "      <td>1.080558e+01</td>\n",
       "      <td>9.559057</td>\n",
       "      <td>9.960106</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>20</th>\n",
       "      <td>C1</td>\n",
       "      <td>17.245273</td>\n",
       "      <td>1.929142</td>\n",
       "      <td>3</td>\n",
       "      <td>2.184934</td>\n",
       "      <td>2.200885e+00</td>\n",
       "      <td>2.229586</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>21</th>\n",
       "      <td>C20</td>\n",
       "      <td>19.811327</td>\n",
       "      <td>1.744213</td>\n",
       "      <td>3</td>\n",
       "      <td>1.192914</td>\n",
       "      <td>1.167190e+00</td>\n",
       "      <td>1.122938</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>C21</td>\n",
       "      <td>19.814937</td>\n",
       "      <td>1.575460</td>\n",
       "      <td>3</td>\n",
       "      <td>0.871846</td>\n",
       "      <td>8.691130e-01</td>\n",
       "      <td>0.857929</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>C23</td>\n",
       "      <td>24.310856</td>\n",
       "      <td>9.201603</td>\n",
       "      <td>6</td>\n",
       "      <td>5.528587</td>\n",
       "      <td>4.690034e+00</td>\n",
       "      <td>5.573294</td>\n",
       "      <td>5.548414</td>\n",
       "      <td>4.570422</td>\n",
       "      <td>5.577487</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>C24</td>\n",
       "      <td>26.975086</td>\n",
       "      <td>8.481664</td>\n",
       "      <td>6</td>\n",
       "      <td>5.530338</td>\n",
       "      <td>5.708730e+00</td>\n",
       "      <td>5.986788</td>\n",
       "      <td>5.611801</td>\n",
       "      <td>4.536724</td>\n",
       "      <td>6.359995</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>C25</td>\n",
       "      <td>31.118797</td>\n",
       "      <td>10.647740</td>\n",
       "      <td>6</td>\n",
       "      <td>7.663178</td>\n",
       "      <td>7.160140e+00</td>\n",
       "      <td>7.813316</td>\n",
       "      <td>6.838683</td>\n",
       "      <td>7.173518</td>\n",
       "      <td>7.189640</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>C26</td>\n",
       "      <td>34.300192</td>\n",
       "      <td>11.282566</td>\n",
       "      <td>6</td>\n",
       "      <td>6.390935</td>\n",
       "      <td>5.864564e+00</td>\n",
       "      <td>7.784399</td>\n",
       "      <td>7.331920</td>\n",
       "      <td>8.051077</td>\n",
       "      <td>5.280928</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>C2</td>\n",
       "      <td>17.304300</td>\n",
       "      <td>1.841021</td>\n",
       "      <td>3</td>\n",
       "      <td>2.115832</td>\n",
       "      <td>2.211864e+00</td>\n",
       "      <td>2.190339</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>C4</td>\n",
       "      <td>25.045346</td>\n",
       "      <td>1.861036</td>\n",
       "      <td>3</td>\n",
       "      <td>2.220041</td>\n",
       "      <td>2.196639e+00</td>\n",
       "      <td>2.275170</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>C5</td>\n",
       "      <td>21.861134</td>\n",
       "      <td>1.835645</td>\n",
       "      <td>3</td>\n",
       "      <td>2.231583</td>\n",
       "      <td>5.333961e+39</td>\n",
       "      <td>2.215078</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>...</th>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "      <td>...</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>44</th>\n",
       "      <td>CD2</td>\n",
       "      <td>17.956486</td>\n",
       "      <td>5.765525</td>\n",
       "      <td>2</td>\n",
       "      <td>6.204003</td>\n",
       "      <td>5.720223e+00</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>45</th>\n",
       "      <td>CD3</td>\n",
       "      <td>19.058301</td>\n",
       "      <td>7.317322</td>\n",
       "      <td>2</td>\n",
       "      <td>9.025641</td>\n",
       "      <td>7.225147e+00</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>46</th>\n",
       "      <td>CP1</td>\n",
       "      <td>15.816169</td>\n",
       "      <td>4.640509</td>\n",
       "      <td>6</td>\n",
       "      <td>1.376624</td>\n",
       "      <td>1.337225e+00</td>\n",
       "      <td>1.621609</td>\n",
       "      <td>2.392044</td>\n",
       "      <td>1.018830</td>\n",
       "      <td>1.418435</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>47</th>\n",
       "      <td>CP3</td>\n",
       "      <td>13.298103</td>\n",
       "      <td>4.381703</td>\n",
       "      <td>3</td>\n",
       "      <td>2.678827</td>\n",
       "      <td>2.370177e+00</td>\n",
       "      <td>2.453260</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>48</th>\n",
       "      <td>CP4</td>\n",
       "      <td>14.848152</td>\n",
       "      <td>3.395309</td>\n",
       "      <td>6</td>\n",
       "      <td>1.495268</td>\n",
       "      <td>1.319559e+00</td>\n",
       "      <td>0.973202</td>\n",
       "      <td>1.389264</td>\n",
       "      <td>1.487152</td>\n",
       "      <td>1.170560</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>49</th>\n",
       "      <td>CP5</td>\n",
       "      <td>14.193614</td>\n",
       "      <td>3.693097</td>\n",
       "      <td>6</td>\n",
       "      <td>1.388035</td>\n",
       "      <td>1.435294e+00</td>\n",
       "      <td>1.237649</td>\n",
       "      <td>1.168214</td>\n",
       "      <td>1.473568</td>\n",
       "      <td>1.054809</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>50</th>\n",
       "      <td>DC1</td>\n",
       "      <td>34.365861</td>\n",
       "      <td>9.632552</td>\n",
       "      <td>3</td>\n",
       "      <td>9.856205</td>\n",
       "      <td>9.434720e+00</td>\n",
       "      <td>9.865525</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>51</th>\n",
       "      <td>GC1</td>\n",
       "      <td>34.322968</td>\n",
       "      <td>12.703508</td>\n",
       "      <td>6</td>\n",
       "      <td>8.325167</td>\n",
       "      <td>8.583955e+00</td>\n",
       "      <td>9.034375</td>\n",
       "      <td>8.258586</td>\n",
       "      <td>9.122363</td>\n",
       "      <td>8.979181</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>52</th>\n",
       "      <td>HC1</td>\n",
       "      <td>19.082471</td>\n",
       "      <td>4.523401</td>\n",
       "      <td>3</td>\n",
       "      <td>2.899117</td>\n",
       "      <td>3.594371e+00</td>\n",
       "      <td>2.913381</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>53</th>\n",
       "      <td>IC1</td>\n",
       "      <td>34.385131</td>\n",
       "      <td>14.464191</td>\n",
       "      <td>4</td>\n",
       "      <td>10.758538</td>\n",
       "      <td>1.127810e+01</td>\n",
       "      <td>11.011730</td>\n",
       "      <td>10.986725</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>54</th>\n",
       "      <td>IC2</td>\n",
       "      <td>18.853223</td>\n",
       "      <td>7.660193</td>\n",
       "      <td>3</td>\n",
       "      <td>5.628773</td>\n",
       "      <td>7.633258e+00</td>\n",
       "      <td>7.360687</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>55</th>\n",
       "      <td>MC1</td>\n",
       "      <td>31.683566</td>\n",
       "      <td>10.273748</td>\n",
       "      <td>4</td>\n",
       "      <td>8.686576</td>\n",
       "      <td>8.199694e+00</td>\n",
       "      <td>12.307584</td>\n",
       "      <td>9.196600</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>56</th>\n",
       "      <td>MC2</td>\n",
       "      <td>29.511919</td>\n",
       "      <td>10.357418</td>\n",
       "      <td>4</td>\n",
       "      <td>9.073440</td>\n",
       "      <td>9.410292e+00</td>\n",
       "      <td>8.611746</td>\n",
       "      <td>9.491834</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>57</th>\n",
       "      <td>MC3</td>\n",
       "      <td>21.511075</td>\n",
       "      <td>5.225080</td>\n",
       "      <td>3</td>\n",
       "      <td>5.623609</td>\n",
       "      <td>6.032507e+00</td>\n",
       "      <td>5.994889</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>58</th>\n",
       "      <td>MC4</td>\n",
       "      <td>22.217134</td>\n",
       "      <td>7.002767</td>\n",
       "      <td>3</td>\n",
       "      <td>7.421107</td>\n",
       "      <td>7.396820e+00</td>\n",
       "      <td>7.410494</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>59</th>\n",
       "      <td>MC5</td>\n",
       "      <td>31.052209</td>\n",
       "      <td>7.953266</td>\n",
       "      <td>4</td>\n",
       "      <td>6.999552</td>\n",
       "      <td>5.962927e+00</td>\n",
       "      <td>6.243344</td>\n",
       "      <td>5.971542</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>60</th>\n",
       "      <td>MC6</td>\n",
       "      <td>42.816300</td>\n",
       "      <td>21.918447</td>\n",
       "      <td>6</td>\n",
       "      <td>14.372622</td>\n",
       "      <td>1.426803e+01</td>\n",
       "      <td>14.468229</td>\n",
       "      <td>14.533198</td>\n",
       "      <td>14.314910</td>\n",
       "      <td>14.391235</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>61</th>\n",
       "      <td>MC7</td>\n",
       "      <td>25.345557</td>\n",
       "      <td>7.431491</td>\n",
       "      <td>3</td>\n",
       "      <td>6.072754</td>\n",
       "      <td>6.708154e+00</td>\n",
       "      <td>5.403556</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>62</th>\n",
       "      <td>NC1</td>\n",
       "      <td>29.629063</td>\n",
       "      <td>4.785193</td>\n",
       "      <td>4</td>\n",
       "      <td>0.855569</td>\n",
       "      <td>3.728923e+00</td>\n",
       "      <td>3.742031</td>\n",
       "      <td>0.863859</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>63</th>\n",
       "      <td>NC2</td>\n",
       "      <td>20.512036</td>\n",
       "      <td>4.662950</td>\n",
       "      <td>6</td>\n",
       "      <td>3.818761</td>\n",
       "      <td>1.207071e+00</td>\n",
       "      <td>0.890601</td>\n",
       "      <td>0.885515</td>\n",
       "      <td>4.315311</td>\n",
       "      <td>1.060594</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>64</th>\n",
       "      <td>RCC1a</td>\n",
       "      <td>28.306058</td>\n",
       "      <td>4.093436</td>\n",
       "      <td>4</td>\n",
       "      <td>1.950826</td>\n",
       "      <td>2.016062e+00</td>\n",
       "      <td>1.946834</td>\n",
       "      <td>1.954623</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>65</th>\n",
       "      <td>RCC1b</td>\n",
       "      <td>29.761486</td>\n",
       "      <td>4.233000</td>\n",
       "      <td>4</td>\n",
       "      <td>2.123435</td>\n",
       "      <td>2.175254e+00</td>\n",
       "      <td>2.121069</td>\n",
       "      <td>2.180410</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>66</th>\n",
       "      <td>RCC1c</td>\n",
       "      <td>25.807439</td>\n",
       "      <td>4.058863</td>\n",
       "      <td>4</td>\n",
       "      <td>2.426733</td>\n",
       "      <td>2.650116e+00</td>\n",
       "      <td>2.786060</td>\n",
       "      <td>2.372707</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>67</th>\n",
       "      <td>RCC1d</td>\n",
       "      <td>22.238584</td>\n",
       "      <td>4.527106</td>\n",
       "      <td>4</td>\n",
       "      <td>2.548982</td>\n",
       "      <td>2.578397e+00</td>\n",
       "      <td>2.552884</td>\n",
       "      <td>2.572968</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>68</th>\n",
       "      <td>RCC3a</td>\n",
       "      <td>22.624237</td>\n",
       "      <td>3.444260</td>\n",
       "      <td>4</td>\n",
       "      <td>4.811029</td>\n",
       "      <td>4.822037e+00</td>\n",
       "      <td>3.339961</td>\n",
       "      <td>3.418320</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>69</th>\n",
       "      <td>RCC3b</td>\n",
       "      <td>22.492706</td>\n",
       "      <td>5.709828</td>\n",
       "      <td>4</td>\n",
       "      <td>3.148391</td>\n",
       "      <td>3.156552e+00</td>\n",
       "      <td>3.150612</td>\n",
       "      <td>3.145061</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>70</th>\n",
       "      <td>WC1</td>\n",
       "      <td>32.945843</td>\n",
       "      <td>10.379266</td>\n",
       "      <td>4</td>\n",
       "      <td>7.982356</td>\n",
       "      <td>8.019123e+00</td>\n",
       "      <td>8.099406</td>\n",
       "      <td>8.032312</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>71</th>\n",
       "      <td>WC2</td>\n",
       "      <td>29.370103</td>\n",
       "      <td>4.112032</td>\n",
       "      <td>10</td>\n",
       "      <td>2.681935</td>\n",
       "      <td>1.813177e+00</td>\n",
       "      <td>1.561266</td>\n",
       "      <td>2.253026</td>\n",
       "      <td>2.317174</td>\n",
       "      <td>1.506456</td>\n",
       "      <td>1.599139</td>\n",
       "      <td>1.602493</td>\n",
       "      <td>1.764217</td>\n",
       "      <td>1.693929</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>72</th>\n",
       "      <td>WC3</td>\n",
       "      <td>28.818074</td>\n",
       "      <td>4.632309</td>\n",
       "      <td>6</td>\n",
       "      <td>1.045221</td>\n",
       "      <td>9.609930e-01</td>\n",
       "      <td>1.051992</td>\n",
       "      <td>0.979188</td>\n",
       "      <td>1.075236</td>\n",
       "      <td>1.578493</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>73</th>\n",
       "      <td>WC4</td>\n",
       "      <td>16.042933</td>\n",
       "      <td>5.300735</td>\n",
       "      <td>6</td>\n",
       "      <td>2.278826</td>\n",
       "      <td>3.280753e+00</td>\n",
       "      <td>2.291426</td>\n",
       "      <td>2.284535</td>\n",
       "      <td>2.004841</td>\n",
       "      <td>2.273581</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "      <td>NaN</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "<p>74 rows × 14 columns</p>\n",
       "</div>"
      ],
      "text/plain": [
       "     cage  molecule_diameter_A  pore_diameter_A  nb_windows    window1  \\\n",
       "0     A11            20.231685        10.775717           4   6.486827   \n",
       "1     B11            20.908234         6.236104           4   6.906180   \n",
       "2     B13            24.710853         3.411106           4   2.883196   \n",
       "3     B15            25.352275         9.821895           4   8.941601   \n",
       "4     B18            28.057412        11.415736           4   9.804731   \n",
       "5      B1            15.162303         2.062027           3   2.297840   \n",
       "6     B23            22.291648         9.486271           6   4.695853   \n",
       "7     B24            25.045440         8.621077           6   5.900074   \n",
       "8     B25            29.485952        11.513274           6   8.056835   \n",
       "9     B26            32.689924        12.512352           6   7.518025   \n",
       "10     B2            17.336099         1.952563           3   2.128077   \n",
       "11     B4            24.988860         2.014067           3   2.266976   \n",
       "12     B5            21.904760         1.927584           3   2.264111   \n",
       "13     B6            26.319138         1.960726           3   2.271140   \n",
       "14     B8            21.386947         2.013436           3   2.266389   \n",
       "15     B9            21.368621         1.911285           3   2.263271   \n",
       "16    C11            23.179189         6.183859           4   6.376887   \n",
       "17    C13            25.032129         3.458007           4   3.044932   \n",
       "18    C15            27.729798         9.719958           4   8.672996   \n",
       "19    C18            30.342536        11.066616           4  10.382257   \n",
       "20     C1            17.245273         1.929142           3   2.184934   \n",
       "21    C20            19.811327         1.744213           3   1.192914   \n",
       "22    C21            19.814937         1.575460           3   0.871846   \n",
       "23    C23            24.310856         9.201603           6   5.528587   \n",
       "24    C24            26.975086         8.481664           6   5.530338   \n",
       "25    C25            31.118797        10.647740           6   7.663178   \n",
       "26    C26            34.300192        11.282566           6   6.390935   \n",
       "27     C2            17.304300         1.841021           3   2.115832   \n",
       "28     C4            25.045346         1.861036           3   2.220041   \n",
       "29     C5            21.861134         1.835645           3   2.231583   \n",
       "..    ...                  ...              ...         ...        ...   \n",
       "44    CD2            17.956486         5.765525           2   6.204003   \n",
       "45    CD3            19.058301         7.317322           2   9.025641   \n",
       "46    CP1            15.816169         4.640509           6   1.376624   \n",
       "47    CP3            13.298103         4.381703           3   2.678827   \n",
       "48    CP4            14.848152         3.395309           6   1.495268   \n",
       "49    CP5            14.193614         3.693097           6   1.388035   \n",
       "50    DC1            34.365861         9.632552           3   9.856205   \n",
       "51    GC1            34.322968        12.703508           6   8.325167   \n",
       "52    HC1            19.082471         4.523401           3   2.899117   \n",
       "53    IC1            34.385131        14.464191           4  10.758538   \n",
       "54    IC2            18.853223         7.660193           3   5.628773   \n",
       "55    MC1            31.683566        10.273748           4   8.686576   \n",
       "56    MC2            29.511919        10.357418           4   9.073440   \n",
       "57    MC3            21.511075         5.225080           3   5.623609   \n",
       "58    MC4            22.217134         7.002767           3   7.421107   \n",
       "59    MC5            31.052209         7.953266           4   6.999552   \n",
       "60    MC6            42.816300        21.918447           6  14.372622   \n",
       "61    MC7            25.345557         7.431491           3   6.072754   \n",
       "62    NC1            29.629063         4.785193           4   0.855569   \n",
       "63    NC2            20.512036         4.662950           6   3.818761   \n",
       "64  RCC1a            28.306058         4.093436           4   1.950826   \n",
       "65  RCC1b            29.761486         4.233000           4   2.123435   \n",
       "66  RCC1c            25.807439         4.058863           4   2.426733   \n",
       "67  RCC1d            22.238584         4.527106           4   2.548982   \n",
       "68  RCC3a            22.624237         3.444260           4   4.811029   \n",
       "69  RCC3b            22.492706         5.709828           4   3.148391   \n",
       "70    WC1            32.945843        10.379266           4   7.982356   \n",
       "71    WC2            29.370103         4.112032          10   2.681935   \n",
       "72    WC3            28.818074         4.632309           6   1.045221   \n",
       "73    WC4            16.042933         5.300735           6   2.278826   \n",
       "\n",
       "         window2    window3    window4    window5    window6   window7  \\\n",
       "0   6.495351e+00   6.515908   6.513082        NaN        NaN       NaN   \n",
       "1   6.457134e+00   6.461445   6.907686        NaN        NaN       NaN   \n",
       "2   2.187300e+00   1.188978   3.767479        NaN        NaN       NaN   \n",
       "3   7.952206e+00   8.293331   7.924190        NaN        NaN       NaN   \n",
       "4   1.054376e+01   9.764163  10.472689        NaN        NaN       NaN   \n",
       "5   2.276796e+00   2.280509        NaN        NaN        NaN       NaN   \n",
       "6   4.722788e+00   4.945020   4.653986   4.798473   4.625966       NaN   \n",
       "7   6.582749e+00   6.422583   4.572584   4.614291   5.928463       NaN   \n",
       "8   7.675094e+00   7.227638   7.863586   8.364782   7.952365       NaN   \n",
       "9   8.351884e+00   7.277498   7.011017   7.935627   8.383361       NaN   \n",
       "10  2.240444e+00   2.272901        NaN        NaN        NaN       NaN   \n",
       "11  2.180589e+00   2.280419        NaN        NaN        NaN       NaN   \n",
       "12  2.254126e+00   2.205305        NaN        NaN        NaN       NaN   \n",
       "13  2.261290e+00   2.138824        NaN        NaN        NaN       NaN   \n",
       "14  2.191267e+00   2.251810        NaN        NaN        NaN       NaN   \n",
       "15  2.255274e+00   2.192373        NaN        NaN        NaN       NaN   \n",
       "16  6.422271e+00   8.438577   8.332422        NaN        NaN       NaN   \n",
       "17  3.924873e+00   7.183616   3.057828        NaN        NaN       NaN   \n",
       "18  8.304405e+00   8.750202   8.632249        NaN        NaN       NaN   \n",
       "19  1.080558e+01   9.559057   9.960106        NaN        NaN       NaN   \n",
       "20  2.200885e+00   2.229586        NaN        NaN        NaN       NaN   \n",
       "21  1.167190e+00   1.122938        NaN        NaN        NaN       NaN   \n",
       "22  8.691130e-01   0.857929        NaN        NaN        NaN       NaN   \n",
       "23  4.690034e+00   5.573294   5.548414   4.570422   5.577487       NaN   \n",
       "24  5.708730e+00   5.986788   5.611801   4.536724   6.359995       NaN   \n",
       "25  7.160140e+00   7.813316   6.838683   7.173518   7.189640       NaN   \n",
       "26  5.864564e+00   7.784399   7.331920   8.051077   5.280928       NaN   \n",
       "27  2.211864e+00   2.190339        NaN        NaN        NaN       NaN   \n",
       "28  2.196639e+00   2.275170        NaN        NaN        NaN       NaN   \n",
       "29  5.333961e+39   2.215078        NaN        NaN        NaN       NaN   \n",
       "..           ...        ...        ...        ...        ...       ...   \n",
       "44  5.720223e+00        NaN        NaN        NaN        NaN       NaN   \n",
       "45  7.225147e+00        NaN        NaN        NaN        NaN       NaN   \n",
       "46  1.337225e+00   1.621609   2.392044   1.018830   1.418435       NaN   \n",
       "47  2.370177e+00   2.453260        NaN        NaN        NaN       NaN   \n",
       "48  1.319559e+00   0.973202   1.389264   1.487152   1.170560       NaN   \n",
       "49  1.435294e+00   1.237649   1.168214   1.473568   1.054809       NaN   \n",
       "50  9.434720e+00   9.865525        NaN        NaN        NaN       NaN   \n",
       "51  8.583955e+00   9.034375   8.258586   9.122363   8.979181       NaN   \n",
       "52  3.594371e+00   2.913381        NaN        NaN        NaN       NaN   \n",
       "53  1.127810e+01  11.011730  10.986725        NaN        NaN       NaN   \n",
       "54  7.633258e+00   7.360687        NaN        NaN        NaN       NaN   \n",
       "55  8.199694e+00  12.307584   9.196600        NaN        NaN       NaN   \n",
       "56  9.410292e+00   8.611746   9.491834        NaN        NaN       NaN   \n",
       "57  6.032507e+00   5.994889        NaN        NaN        NaN       NaN   \n",
       "58  7.396820e+00   7.410494        NaN        NaN        NaN       NaN   \n",
       "59  5.962927e+00   6.243344   5.971542        NaN        NaN       NaN   \n",
       "60  1.426803e+01  14.468229  14.533198  14.314910  14.391235       NaN   \n",
       "61  6.708154e+00   5.403556        NaN        NaN        NaN       NaN   \n",
       "62  3.728923e+00   3.742031   0.863859        NaN        NaN       NaN   \n",
       "63  1.207071e+00   0.890601   0.885515   4.315311   1.060594       NaN   \n",
       "64  2.016062e+00   1.946834   1.954623        NaN        NaN       NaN   \n",
       "65  2.175254e+00   2.121069   2.180410        NaN        NaN       NaN   \n",
       "66  2.650116e+00   2.786060   2.372707        NaN        NaN       NaN   \n",
       "67  2.578397e+00   2.552884   2.572968        NaN        NaN       NaN   \n",
       "68  4.822037e+00   3.339961   3.418320        NaN        NaN       NaN   \n",
       "69  3.156552e+00   3.150612   3.145061        NaN        NaN       NaN   \n",
       "70  8.019123e+00   8.099406   8.032312        NaN        NaN       NaN   \n",
       "71  1.813177e+00   1.561266   2.253026   2.317174   1.506456  1.599139   \n",
       "72  9.609930e-01   1.051992   0.979188   1.075236   1.578493       NaN   \n",
       "73  3.280753e+00   2.291426   2.284535   2.004841   2.273581       NaN   \n",
       "\n",
       "     window8   window9  window10  \n",
       "0        NaN       NaN       NaN  \n",
       "1        NaN       NaN       NaN  \n",
       "2        NaN       NaN       NaN  \n",
       "3        NaN       NaN       NaN  \n",
       "4        NaN       NaN       NaN  \n",
       "5        NaN       NaN       NaN  \n",
       "6        NaN       NaN       NaN  \n",
       "7        NaN       NaN       NaN  \n",
       "8        NaN       NaN       NaN  \n",
       "9        NaN       NaN       NaN  \n",
       "10       NaN       NaN       NaN  \n",
       "11       NaN       NaN       NaN  \n",
       "12       NaN       NaN       NaN  \n",
       "13       NaN       NaN       NaN  \n",
       "14       NaN       NaN       NaN  \n",
       "15       NaN       NaN       NaN  \n",
       "16       NaN       NaN       NaN  \n",
       "17       NaN       NaN       NaN  \n",
       "18       NaN       NaN       NaN  \n",
       "19       NaN       NaN       NaN  \n",
       "20       NaN       NaN       NaN  \n",
       "21       NaN       NaN       NaN  \n",
       "22       NaN       NaN       NaN  \n",
       "23       NaN       NaN       NaN  \n",
       "24       NaN       NaN       NaN  \n",
       "25       NaN       NaN       NaN  \n",
       "26       NaN       NaN       NaN  \n",
       "27       NaN       NaN       NaN  \n",
       "28       NaN       NaN       NaN  \n",
       "29       NaN       NaN       NaN  \n",
       "..       ...       ...       ...  \n",
       "44       NaN       NaN       NaN  \n",
       "45       NaN       NaN       NaN  \n",
       "46       NaN       NaN       NaN  \n",
       "47       NaN       NaN       NaN  \n",
       "48       NaN       NaN       NaN  \n",
       "49       NaN       NaN       NaN  \n",
       "50       NaN       NaN       NaN  \n",
       "51       NaN       NaN       NaN  \n",
       "52       NaN       NaN       NaN  \n",
       "53       NaN       NaN       NaN  \n",
       "54       NaN       NaN       NaN  \n",
       "55       NaN       NaN       NaN  \n",
       "56       NaN       NaN       NaN  \n",
       "57       NaN       NaN       NaN  \n",
       "58       NaN       NaN       NaN  \n",
       "59       NaN       NaN       NaN  \n",
       "60       NaN       NaN       NaN  \n",
       "61       NaN       NaN       NaN  \n",
       "62       NaN       NaN       NaN  \n",
       "63       NaN       NaN       NaN  \n",
       "64       NaN       NaN       NaN  \n",
       "65       NaN       NaN       NaN  \n",
       "66       NaN       NaN       NaN  \n",
       "67       NaN       NaN       NaN  \n",
       "68       NaN       NaN       NaN  \n",
       "69       NaN       NaN       NaN  \n",
       "70       NaN       NaN       NaN  \n",
       "71  1.602493  1.764217  1.693929  \n",
       "72       NaN       NaN       NaN  \n",
       "73       NaN       NaN       NaN  \n",
       "\n",
       "[74 rows x 14 columns]"
      ]
     },
     "execution_count": 5,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "df = pd.read_csv(\"pywindow_cage_descriptors.csv\")\n",
    "df"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Lets look at the window diameter for **CC3**"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "For the following code to run, please untar `flexible_cages.tar.gz`, located in `latent_cage_space/all_cages/`\n",
    "In linux the following line will do the trick `tar -xvzf flexible_cages.tar.gz`"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [],
   "source": [
    "cc3_cages = np.loadtxt(\"all_cages/flexible_cages/flexible_cc3_files.txt\", dtype=str)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [],
   "source": [
    "window_diameters = []\n",
    "for cage in cc3_cages:\n",
    "    molsys = pw.MolecularSystem.load_file(\"%s\" % cage)\n",
    "    mol = molsys.system_to_molecule()\n",
    "    windows = mol.calculate_windows()\n",
    "    for wind in windows:\n",
    "        window_diameters.append(wind)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 720x576 with 1 Axes>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "fig = plt.figure(figsize=(10,8))\n",
    "plt.hist(window_diameters, bins=100)\n",
    "plt.xlabel('Window diameter (Å)')\n",
    "plt.ylabel('Number of configurations')\n",
    "plt.xlim(2.2, 5.2)\n",
    "plt.savefig('CC3_histogram.png', dpi=300, format='png')"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "# Lets find descriptors for the fluctuating cages"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [],
   "source": [
    "flexible_cages = np.loadtxt(\"all_cages/flexible_cages/all_flexible_files.txt\", dtype=str)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [],
   "source": [
    "pore_diameters = []\n",
    "\n",
    "for cage in flexible_cages:\n",
    "    molsys = pw.MolecularSystem.load_file(\"%s\" % cage)\n",
    "    mol = molsys.system_to_molecule()\n",
    "    mol.calculate_pore_diameter()\n",
    "    pore_diameters.append(mol.properties['pore_diameter']['diameter'])\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "image/png": "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\n",
      "text/plain": [
       "<Figure size 720x576 with 1 Axes>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "fig = plt.figure(figsize=(10,8))\n",
    "maximum_pore = np.max(pore_diameters)\n",
    "bin_size = 0.10\n",
    "plt.hist(pore_diameters[0:400], bins=np.arange(0, maximum_pore, bin_size), color='#42d4f4', alpha=0.65, label='CC2')\n",
    "plt.hist(pore_diameters[400:800], bins=np.arange(0, maximum_pore, bin_size), color='#f58231', alpha=0.65, label='CC3')\n",
    "plt.hist(pore_diameters[800:1200], bins=np.arange(0, maximum_pore, bin_size), color='#911eb4', alpha=0.65, label='CC4')\n",
    "plt.hist(pore_diameters[1200:1600], bins=np.arange(0, maximum_pore, bin_size), color='#800000', alpha=0.65, label='CC5')\n",
    "plt.xlabel('Pore diameter [Å]')\n",
    "plt.ylabel('Number of configurations')\n",
    "plt.xlim(2.2, 10.8)\n",
    "plt.legend()\n",
    "plt.savefig('pore_diameter_histogram.png', dpi=300, format='png')"
   ]
  },
  {
   "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": "3.5.2"
  }
 },
 "nbformat": 4,
 "nbformat_minor": 2
}