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    "# Example 7: Rotational barrier prediction in KRAS inhibitors\n",
    "\n",
    "## Objective\n",
    "The objective of this task is to use the `molli` workflow to transition from `.CDXML` molecular drawings to full-fledged 3D structures with subsequent CREST//GFN2-XTB conformer generation, ORCA equilibrium structure minimization, as well as ORCA relaxed surface scan.\n",
    "This workflow is useful to assess semi-quantitatively the possibility of hindered rotation in a number of molecules (see e. g. [*J. Med. Chem.* **2020**, *63*, 1, 52](https://doi.org/10.1021/acs.jmedchem.9b01180))\n",
    "\n",
    "## Prerequisites\n",
    "- `molli` installation\n",
    "- `pandas` installation (it is NOT a dependency of molli and must be installed separately)\n",
    "- `OpenBabel` installation (it is NOT a dependency of molli and must be installed separately)\n",
    "    Note: if you experience problems with openbabel refusing to optimize the structures, do not forget to set the `BABEL_DATADIR` environment variable to point to a valid location with openbabel data files. With conda installations, it seems to be consistently pointing to `$CONDA_PREFIX/share/openbabel`\n",
    "- `barriers.csv` file that has the experimental rotational barriers listed\n",
    "- `cladosporin.cdxml` file that contains the structural drawings\n",
    "\n",
    "## Methods\n",
    "\n",
    "### Conformer generation\n",
    "Rotational barrier profiles are generated using b97-3c method, as reported by Grimme et al."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import molli as ml\n",
    "from molli.external import openbabel\n",
    "from math import degrees\n",
    "\n",
    "import pandas as pd\n",
    "\n",
    "import matplotlib.pyplot as plt\n",
    "import numpy as np\n",
    "from scipy.signal import find_peaks\n",
    "\n",
    "# This configures on-screen preview of molecules\n",
    "ml.visual.configure(bgcolor=\"black\", theme=\"dark\", width=500)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Step 1. `CDXML` Parsing\n",
    "\n",
    "In this step, all of the molecules are read from the CDXML file and converted into their 3D versions.\n",
    "This can be done from both the command line interface, but for the sake of exercise, this workflow will show the script that utilizes the key function of `ml.Molecule.join(...)`"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "To make sure that the parsing step was successful, we will perform a basic inspection of the resulting `.mlib` file"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Dihedral 117.02 for Molecule(name='23', formula='C28 H29 Cl1 F1 N5 O2')\n",
      "Dihedral 113.62 for Molecule(name='25', formula='C27 H27 Cl1 F1 N5 O2')\n",
      "Dihedral 134.54 for Molecule(name='28', formula='C24 H24 Cl1 F1 N6 O2 S1')\n",
      "Dihedral 144.75 for Molecule(name='27', formula='C24 H25 Cl1 F1 N7 O2')\n",
      "Dihedral 131.87 for Molecule(name='18', formula='C27 H27 Cl1 F1 N5 O2')\n",
      "Dihedral 128.08 for Molecule(name='29', formula='C25 H27 Cl1 F1 N7 O2')\n",
      "Dihedral 111.87 for Molecule(name='24', formula='C28 H29 Cl1 F1 N5 O2')\n",
      "Dihedral 139.62 for Molecule(name='26', formula='C26 H26 Cl1 F1 N6 O2')\n",
      "Dihedral 126.61 for Molecule(name='22', formula='C27 H25 Cl1 F1 N5 O2')\n"
     ]
    }
   ],
   "source": [
    "cdxf = ml.CDXMLFile(\"rot_barrier.cdxml\")\n",
    "core = cdxf[\"core\"]\n",
    "core_ap = core.get_attachment_points()[0]\n",
    "names = set(cdxf.keys())\n",
    "names.remove(\"core\")\n",
    "core.add_implicit_hydrogens()\n",
    "\n",
    "# This is the destination \n",
    "lib = ml.MoleculeLibrary(\"kras_inhibitors.mlib\", overwrite=True, readonly=False)\n",
    "\n",
    "with lib.writing():\n",
    "    for n in names:\n",
    "        sub = cdxf[n]\n",
    "        sub_ap = sub.get_attachment_points()[0]\n",
    "        \n",
    "        mol = ml.Molecule.join(\n",
    "            core,\n",
    "            sub,\n",
    "            core_ap,\n",
    "            sub_ap,\n",
    "            name=n,\n",
    "        )\n",
    "\n",
    "        mol.add_implicit_hydrogens()\n",
    "\n",
    "        openbabel.obabel_optimize(\n",
    "            mol,\n",
    "            ff=\"MMFF94\",\n",
    "            coord_displace=0.01,\n",
    "            inplace=True,\n",
    "        )\n",
    "\n",
    "        # just a little extra: calculate the preliminary dihedral angle)\n",
    "        d = mol.dihedral(\"1\", \"2\", \"3\", \"4\")\n",
    "        print(f\"Dihedral {degrees(d):0.2f} for {mol}\")\n",
    "\n",
    "        lib[n] = mol"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
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   "source": [
    "%mlib_view kras_inhibitors.mlib 22"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "We will now import the molecule library into our python code. the success of this step will be demonstrated by rendering the parsing result of an arbitrary molecule. Give it a try and substitute the name with any names that were obtained in the inspect stage!"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Step 2. XTB relaxed surface scan.\n",
    "\n",
    "In this step we will be attempting to generate the guess structure of the transition state of the hindered rotation by performing the *Relaxed Surface Scan* of the rotation."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Submitting jobs: 0it [00:00, ?it/s]\n",
      "Waiting for jobs: 0it [00:00, ?it/s]\n",
      "Finalizing the calculations: 100%|███████████████| 9/9 [00:00<00:00, 180.65it/s]\n"
     ]
    }
   ],
   "source": [
    "# Jupyter does not play nice with the Thread parallelism, so we placed the workflow in a separate file.\n",
    "!python scan.py "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "9 2 43 44 70.75379386832473\n",
      "Minima: [], maxima: [26] 255.47593799748057\n"
     ]
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",
      "text/plain": [
       "<Figure size 640x480 with 1 Axes>"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "scan_lib = ml.ConformerLibrary(\"kras_inhibitors_scan.clib\")\n",
    "\n",
    "with scan_lib.reading():\n",
    "    ens = scan_lib[\"25\"]\n",
    "\n",
    "# nrg = [\n",
    "#     x[\"ORCA/SCF_Energy\"] + x[\"ORCA/VdW_Correction\"]\n",
    "#     for x in ens.attrib[\"conformer_attrib\"]\n",
    "# ]\n",
    "\n",
    "nrg = ens.attrib['XTB/Conformer_Energies']\n",
    "\n",
    "nrg_rel = 2625.5 * (nrg - np.min(nrg))\n",
    "\n",
    "idx = ens.get_atom_indices(\"2\", \"1\", \"3\", \"4\")\n",
    "print(*idx, np.degrees(ens[28].dihedral(*idx)))\n",
    "\n",
    "minima, _ = find_peaks(-nrg_rel, distance=10)\n",
    "maxima, _ = find_peaks(nrg_rel, distance=10, height=10)\n",
    "\n",
    "plt.plot(nrg_rel)\n",
    "plt.plot(minima, nrg_rel[minima], \"ob\")\n",
    "plt.plot(maxima, nrg_rel[maxima], \"^r\")\n",
    "plt.xlabel(\"RSS Step\")\n",
    "plt.ylabel(\"GFN2-XTB Relative energy (kJ/mol)\")\n",
    "print(f\"Minima: {minima}, maxima: {maxima}\", np.max(nrg_rel[maxima]))"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Approx. barrier 18:  125.8 kJ/mol   30.1 kcal/mol\n",
      "Approx. barrier 22:  127.5 kJ/mol   30.5 kcal/mol\n",
      "Approx. barrier 23:  162.3 kJ/mol   38.8 kcal/mol\n",
      "Approx. barrier 24:  203.4 kJ/mol   48.6 kcal/mol\n",
      "Approx. barrier 25:  246.9 kJ/mol   59.0 kcal/mol\n",
      "Approx. barrier 26:   81.1 kJ/mol   19.4 kcal/mol\n",
      "Approx. barrier 27:   57.9 kJ/mol   13.8 kcal/mol\n",
      "Approx. barrier 28:   38.1 kJ/mol    9.1 kcal/mol\n",
      "Approx. barrier 29:   69.3 kJ/mol   16.6 kcal/mol\n"
     ]
    }
   ],
   "source": [
    "with scan_lib.reading():\n",
    "    for k in sorted(scan_lib.keys()):\n",
    "        ens = scan_lib[k]\n",
    "        # nrg = [\n",
    "        #     x[\"ORCA/SCF_Energy\"] + x[\"ORCA/VdW_Correction\"]\n",
    "        #     for x in ens.attrib[\"conformer_attrib\"]\n",
    "        # ]\n",
    "        \n",
    "        nrg = ens.attrib['XTB/Conformer_Energies']\n",
    "        nrg_rel = 2625.5 * (nrg - np.min(nrg))\n",
    "\n",
    "        eq = 0\n",
    "        ts_min = np.max(nrg_rel)\n",
    "        barrier = ts_min - nrg_rel[eq]\n",
    "        print(f\"Approx. barrier {ens.name}: {barrier:6.1f} kJ/mol {barrier/4.184:6.1f} kcal/mol\")"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Now that we have the approximate structures, we will write out equilibrium structure guesses in one library (`rb_eq_g0.mlib`), and our transition state structures --- into a separate one (`ts_eq_g0.mlib`)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [],
   "source": [
    "eq_lib = ml.MoleculeLibrary(\"rb_eq_g0.mlib\", readonly=False)\n",
    "ts_lib = ml.MoleculeLibrary(\"rb_ts_g0.mlib\", readonly=False)\n",
    "\n",
    "with scan_lib.reading(), eq_lib.writing(), ts_lib.writing():\n",
    "    for key, ens in scan_lib.items():\n",
    "        nrg = ens.attrib['XTB/Conformer_Energies']\n",
    "        nrg_rel = 2625.5 * (nrg - np.min(nrg))\n",
    "\n",
    "        eq1 = int(np.argmin(nrg_rel[:6]))\n",
    "        eq2 = int(np.argmin(nrg_rel[-6:]) + len(nrg_rel) - 6)\n",
    "        ts = int(np.argmax(nrg_rel))\n",
    "\n",
    "        eq_lib[key + \"_eq1\"] = ens[eq1]\n",
    "        eq_lib[key + \"_eq2\"] = ens[eq2]\n",
    "\n",
    "        ts_lib[key] = ens[ts]"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [
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   "source": [
    "# This will show both\n",
    "%mlib_view rb_eq_g0.mlib 26_eq1\n",
    "%mlib_view rb_ts_g0.mlib 26"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Now we need to perform geometry optimizations with ORCA. For transition states we will be using the eigenvector following."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "================================================================================\n",
      "Optimizing the equilibrium structures\n",
      "Submitting jobs: 0it [00:00, ?it/s]\n",
      "Waiting for jobs: 0it [00:00, ?it/s]\n",
      "Finalizing the calculations: 100%|██████████████| 18/18 [00:00<00:00, 37.60it/s]\n",
      "================================================================================\n",
      "Optimizing the transition structures\n",
      "Submitting jobs: 0it [00:00, ?it/s]\n",
      "Waiting for jobs: 0it [00:00, ?it/s]\n",
      "Finalizing the calculations: 100%|████████████████| 9/9 [00:00<00:00, 12.20it/s]\n"
     ]
    }
   ],
   "source": [
    "!python rb_w1_opt.py"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Step 3: Extracting preliminary barrier and TS geometry\n",
    "This is the final step in which we will analyze the obtained outputs"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Barrier for 23:   3.7,   4.0, freq[6]=-74.12\n",
      "Barrier for 25:  34.9,  35.5, freq[6]=-39.53\n",
      "Barrier for 28:  16.7,  16.5, freq[6]=-33.68\n",
      "Barrier for 27:  17.2,  17.7, freq[6]=-35.69\n",
      "Barrier for 18:  25.9,  25.5, freq[6]=-33.52\n",
      "Barrier for 29:  24.5,  25.1, freq[6]=-30.06\n",
      "Barrier for 24:  47.6,  48.1, freq[6]=-24.92\n",
      "Barrier for 26:  22.1,  21.4, freq[6]=-27.45\n"
     ]
    },
    {
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     "data": {
      "text/plain": [
       "Molecule(name='26', formula='C26 H26 Cl1 F1 N6 O2')"
      ]
     },
     "execution_count": 10,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "# We will analyze the tra\n",
    "import pandas as pd\n",
    "\n",
    "ts_lib = ml.MoleculeLibrary(\"rb_ts_g1.mlib\")\n",
    "eq_lib = ml.MoleculeLibrary(\"rb_eq_g1.mlib\")\n",
    "\n",
    "with ts_lib.reading(), eq_lib.reading():\n",
    "    for key in ts_lib.keys():\n",
    "        if key == \"22\":\n",
    "            continue\n",
    "        ts = ts_lib[key]\n",
    "        freq = ts.attrib[\"ORCA/THERMOCHEMISTRY_Energies\"][\"Vibrational frequencies\"]\n",
    "        \n",
    "        G_ts = ts.attrib[\"ORCA/THERMOCHEMISTRY_Energies\"][\"Gibbs Energy (Hartree)\"]\n",
    "        G_eq1 = eq_lib[key + \"_eq1\"].attrib[\"ORCA/THERMOCHEMISTRY_Energies\"][\"Gibbs Energy (Hartree)\"]\n",
    "        G_eq2 = eq_lib[key + \"_eq2\"].attrib[\"ORCA/THERMOCHEMISTRY_Energies\"][\"Gibbs Energy (Hartree)\"]\n",
    "\n",
    "        dG_act1 = 2625.5*(G_ts - G_eq1)\n",
    "        dG_act2 = 2625.5*(G_ts - G_eq2) \n",
    "        print(f\"Barrier for {key}: {dG_act1/4.184:5.1f}, {dG_act2/4.184:5.1f}, {freq[6]=:5.2f}\")\n",
    "    \n",
    "    ts = ts_lib[\"26\"]\n",
    "\n",
    "ts"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Step 4. Replace the substituents on the transition state\n",
    "\n",
    "In the previous step we were able to identify a problem: some of the transition states did not converge to what we needed. This can happen, especially considering that XTB geometries can substantially differ from the DFT ones. In order to fix this problem we will use molli's ability to manipulate structures in a streamlined fashion. \n",
    "\n",
    "First, we will remove the substituent from atom \"2\" in the direction of atom \"3\" (and write the corresponding file)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [],
   "source": [
    "ts.remove_substituent(\"2\", \"3\", ap_label=\"ap1\")\n",
    "with open(\"ts_core.mol2\", \"wt\") as f:\n",
    "    ts.dump_mol2(f)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "metadata": {},
   "outputs": [],
   "source": [
    "# Create new library\n",
    "from math import radians\n",
    "new_ts_lib = ml.MoleculeLibrary(\"rb_ts_g2.mlib\", readonly=False, overwrite=True)\n",
    "with ts_lib.reading(), new_ts_lib.writing():\n",
    "    for k, m in ts_lib.items():\n",
    "        m.remove_substituent(\"3\", \"2\", ap_label=\"ap2\")\n",
    "        fused = ml.Molecule.join(ts, m, \"ap1\", \"ap2\", optimize_rotation=False,)\n",
    "        fused.rotate_dihedral((\"1\", \"2\", \"3\", \"4\"), radians(180))\n",
    "        fused.name = k\n",
    "        new_ts_lib[k] = fused\n"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "##"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "Optimizing the transition structures\n",
      "Submitting jobs: 0it [00:00, ?it/s]\n",
      "Waiting for jobs: 0it [00:00, ?it/s]\n",
      "Finalizing the calculations: 100%|████████████████| 9/9 [00:00<00:00, 16.42it/s]\n"
     ]
    }
   ],
   "source": [
    "!python rb_w2_opt.py"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 14,
   "metadata": {},
   "outputs": [
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       "\tviewer_1729633361183081.setBackgroundColor(\"black\");\n",
       "viewer_1729633361183081.render();\n",
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       "</script>"
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     },
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     "output_type": "display_data"
    },
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      "text/html": [
       "<script>\n",
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       "            });\n",
       "            </script>"
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       "<script>\n",
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   ],
   "source": [
    "# In this line one can make sure that all of the transition states look solid now!\n",
    "%mlib_view rb_eq_g1.mlib 23_eq1"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Step 5. Compile the data in a presentable form."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "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>barrier (R-&gt;TS)</th>\n",
       "      <th>barrier (S-&gt;TS)</th>\n",
       "      <th>TS low freq</th>\n",
       "      <th>TS N imag freq</th>\n",
       "      <th>EQ1 N imag freq</th>\n",
       "      <th>EQ2 N imag freq</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>108.3</td>\n",
       "      <td>106.7</td>\n",
       "      <td>-32.2</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>103.2</td>\n",
       "      <td>102.6</td>\n",
       "      <td>-36.5</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>132.0</td>\n",
       "      <td>133.3</td>\n",
       "      <td>-48.3</td>\n",
       "      <td>1</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>150.0</td>\n",
       "      <td>151.9</td>\n",
       "      <td>-30.0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>146.1</td>\n",
       "      <td>148.4</td>\n",
       "      <td>-35.0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>92.6</td>\n",
       "      <td>89.4</td>\n",
       "      <td>-27.8</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>73.7</td>\n",
       "      <td>76.0</td>\n",
       "      <td>-38.6</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>69.9</td>\n",
       "      <td>69.2</td>\n",
       "      <td>-35.0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>101.3</td>\n",
       "      <td>103.8</td>\n",
       "      <td>-25.5</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
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      "text/plain": [
       "    barrier (R->TS)  barrier (S->TS)  TS low freq  TS N imag freq  \\\n",
       "18            108.3            106.7        -32.2               1   \n",
       "22            103.2            102.6        -36.5               1   \n",
       "23            132.0            133.3        -48.3               1   \n",
       "24            150.0            151.9        -30.0               1   \n",
       "25            146.1            148.4        -35.0               1   \n",
       "26             92.6             89.4        -27.8               1   \n",
       "27             73.7             76.0        -38.6               1   \n",
       "28             69.9             69.2        -35.0               1   \n",
       "29            101.3            103.8        -25.5               1   \n",
       "\n",
       "    EQ1 N imag freq  EQ2 N imag freq  \n",
       "18                0                0  \n",
       "22                0                0  \n",
       "23                1                0  \n",
       "24                0                0  \n",
       "25                0                0  \n",
       "26                0                0  \n",
       "27                0                0  \n",
       "28                0                0  \n",
       "29                0                0  "
      ]
     },
     "execution_count": 15,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ts_lib = ml.MoleculeLibrary(\"rb_ts_g3.mlib\")\n",
    "eq_lib = ml.MoleculeLibrary(\"rb_eq_g1.mlib\")\n",
    "\n",
    "with ts_lib.reading(), eq_lib.reading():\n",
    "    data = {}\n",
    "    for key in sorted(ts_lib.keys()):\n",
    "        ts = ts_lib[key]\n",
    "        ts_freq = ts.attrib[\"ORCA/THERMOCHEMISTRY_Energies\"][\"Vibrational frequencies\"]\n",
    "        G_ts = ts.attrib[\"ORCA/THERMOCHEMISTRY_Energies\"][\"Gibbs Energy (Hartree)\"]\n",
    "\n",
    "        eq1 = eq_lib[key + \"_eq1\"]\n",
    "        G_eq1 = eq1.attrib[\"ORCA/THERMOCHEMISTRY_Energies\"][\n",
    "            \"Gibbs Energy (Hartree)\"\n",
    "        ]\n",
    "        eq1_freq = eq1.attrib[\"ORCA/THERMOCHEMISTRY_Energies\"][\"Vibrational frequencies\"]\n",
    "\n",
    "        eq2 = eq_lib[key + \"_eq2\"]\n",
    "        G_eq2 = eq2.attrib[\"ORCA/THERMOCHEMISTRY_Energies\"][\n",
    "            \"Gibbs Energy (Hartree)\"\n",
    "        ]\n",
    "        eq2_freq = eq2.attrib[\"ORCA/THERMOCHEMISTRY_Energies\"][\"Vibrational frequencies\"]\n",
    "\n",
    "        dG_act1 = 2625.5 * (G_ts - G_eq1) # This is the (R) -> TS barrier\n",
    "        dG_act2 = 2625.5 * (G_ts - G_eq2) # This is the (S) -> TS barrier\n",
    "\n",
    "        nim_eq1 =  np.count_nonzero(eq1_freq < 0)\n",
    "        nim_eq2 =  np.count_nonzero(eq2_freq < 0)\n",
    "        nim_ts =  np.count_nonzero(ts_freq < 0)\n",
    "\n",
    "        data[key] = {\n",
    "            # \"barrier (expt)\": \n",
    "            \"barrier (R->TS)\": dG_act1, \n",
    "            \"barrier (S->TS)\": dG_act2,\n",
    "            \"TS low freq\": ts_freq[6],\n",
    "            \"TS N imag freq\": nim_ts,\n",
    "            \"EQ1 N imag freq\": nim_eq1,\n",
    "            \"EQ2 N imag freq\": nim_eq2 \n",
    "        }\n",
    "        # f\"{key}: Barrier={dG_act1:5.1f} ({dG_act2:5.1f}) kJ/mol, TS low freq: {ts_freq[6]:5.2f}, TS #im freq: {nim_ts}, EQ1 #im freq: {nim_eq1}, EQ2 #im freq: {nim_eq2}\"\n",
    "\n",
    "    ts = ts_lib[\"26\"]\n",
    "\n",
    "pd.DataFrame.from_dict(data=data, orient=\"index\").round(1)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Step 6. Resolving the imaginary frequency problem\n",
    "\n",
    "As can be seen from the table above, the project is nearly complete now. The only remaining problem is that for compound **23** we have accidentally converged to the transition state (as indicated by a single imaginary frequency). Upon closer inspection one can notice that this is the tert-butyl rotation. Here we have a couple of options for dealing with this, but we are going to use the similar approach as before: we will create a new collection and we will repeat the calculation."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 16,
   "metadata": {},
   "outputs": [
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       "        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n",
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     "metadata": {},
     "output_type": "display_data"
    },
    {
     "data": {
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      "text/html": [
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     "data": {
      "text/plain": [
       "Molecule(name='23', formula='C28 H29 Cl1 F1 N5 O2')"
      ]
     },
     "execution_count": 16,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "with eq_lib.reading():\n",
    "    mol_fail = eq_lib[\"23_eq1\"]\n",
    "\n",
    "# This will rotate the tert-butyl into the correct orientation.\n",
    "mol_fail.rotate_dihedral((50,49,44,43), 0)\n",
    "\n",
    "mol_fail"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 17,
   "metadata": {},
   "outputs": [],
   "source": [
    "eq_fix = ml.MoleculeLibrary(\"rb_eq_fix.mlib\", readonly=False, overwrite=True)\n",
    "with eq_fix.writing():\n",
    "    eq_fix[\"23_eq1\"] = mol_fail"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 18,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "================================================================================\n",
      "Optimizing the equilibrium structures (again)\n",
      "Submitting jobs: 0it [00:00, ?it/s]\n",
      "Waiting for jobs: 0it [00:00, ?it/s]\n",
      "Finalizing the calculations: 100%|████████████████| 1/1 [00:00<00:00, 36.99it/s]\n"
     ]
    }
   ],
   "source": [
    "!python rb_w3_opt.py"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Now that the final optimization is done, we will reassemble the library."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 19,
   "metadata": {},
   "outputs": [
    {
     "data": {
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       "        <tt>jupyter labextension install jupyterlab_3dmol</tt></p>\n",
       "        </div>\n",
       "<script>\n",
       "\n",
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       "$3Dmolpromise.then(function() {\n",
       "viewer_17296333623158596 = $3Dmol.createViewer(document.getElementById(\"3dmolviewer_17296333623158596\"),{backgroundColor:\"white\"});\n",
       "viewer_17296333623158596.zoomTo();\n",
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    {
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       "            </script>"
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   ],
   "source": [
    "eq_fix_g1 = ml.MoleculeLibrary(\"rb_eq_fix_g1.mlib\")\n",
    "rb_eq_g1 = ml.MoleculeLibrary(\"rb_eq_g1.mlib\")\n",
    "rb_eq_g2 = ml.MoleculeLibrary(\"rb_eq_g2.mlib\", readonly=False, overwrite=True)\n",
    "\n",
    "with eq_fix_g1.reading(), rb_eq_g1.reading(), rb_eq_g2.writing():\n",
    "    for k in rb_eq_g1.keys():\n",
    "        if k in eq_fix_g1:\n",
    "            rb_eq_g2[k] = eq_fix_g1[k]\n",
    "        else:\n",
    "            rb_eq_g2[k] = rb_eq_g1[k]\n",
    "\n",
    "%mlib_view rb_eq_g2.mlib 23_eq1\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "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>barrier (R-&gt;TS)</th>\n",
       "      <th>barrier (S-&gt;TS)</th>\n",
       "      <th>TS low freq</th>\n",
       "      <th>TS N imag freq</th>\n",
       "      <th>EQ1 N imag freq</th>\n",
       "      <th>EQ2 N imag freq</th>\n",
       "    </tr>\n",
       "  </thead>\n",
       "  <tbody>\n",
       "    <tr>\n",
       "      <th>18</th>\n",
       "      <td>108.3</td>\n",
       "      <td>106.7</td>\n",
       "      <td>-32.2</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>22</th>\n",
       "      <td>103.2</td>\n",
       "      <td>102.6</td>\n",
       "      <td>-36.5</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>23</th>\n",
       "      <td>141.0</td>\n",
       "      <td>133.3</td>\n",
       "      <td>-48.3</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>24</th>\n",
       "      <td>150.0</td>\n",
       "      <td>151.9</td>\n",
       "      <td>-30.0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>25</th>\n",
       "      <td>146.1</td>\n",
       "      <td>148.4</td>\n",
       "      <td>-35.0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>26</th>\n",
       "      <td>92.6</td>\n",
       "      <td>89.4</td>\n",
       "      <td>-27.8</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>27</th>\n",
       "      <td>73.7</td>\n",
       "      <td>76.0</td>\n",
       "      <td>-38.6</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>28</th>\n",
       "      <td>69.9</td>\n",
       "      <td>69.2</td>\n",
       "      <td>-35.0</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "    <tr>\n",
       "      <th>29</th>\n",
       "      <td>101.3</td>\n",
       "      <td>103.8</td>\n",
       "      <td>-25.5</td>\n",
       "      <td>1</td>\n",
       "      <td>0</td>\n",
       "      <td>0</td>\n",
       "    </tr>\n",
       "  </tbody>\n",
       "</table>\n",
       "</div>"
      ],
      "text/plain": [
       "    barrier (R->TS)  barrier (S->TS)  TS low freq  TS N imag freq  \\\n",
       "18            108.3            106.7        -32.2               1   \n",
       "22            103.2            102.6        -36.5               1   \n",
       "23            141.0            133.3        -48.3               1   \n",
       "24            150.0            151.9        -30.0               1   \n",
       "25            146.1            148.4        -35.0               1   \n",
       "26             92.6             89.4        -27.8               1   \n",
       "27             73.7             76.0        -38.6               1   \n",
       "28             69.9             69.2        -35.0               1   \n",
       "29            101.3            103.8        -25.5               1   \n",
       "\n",
       "    EQ1 N imag freq  EQ2 N imag freq  \n",
       "18                0                0  \n",
       "22                0                0  \n",
       "23                0                0  \n",
       "24                0                0  \n",
       "25                0                0  \n",
       "26                0                0  \n",
       "27                0                0  \n",
       "28                0                0  \n",
       "29                0                0  "
      ]
     },
     "execution_count": 20,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "ts_lib = ml.MoleculeLibrary(\"rb_ts_g3.mlib\")\n",
    "eq_lib = ml.MoleculeLibrary(\"rb_eq_g2.mlib\")\n",
    "\n",
    "with ts_lib.reading(), eq_lib.reading():\n",
    "    data = {}\n",
    "    for key in sorted(ts_lib.keys()):\n",
    "        ts = ts_lib[key]\n",
    "        ts_freq = ts.attrib[\"ORCA/THERMOCHEMISTRY_Energies\"][\"Vibrational frequencies\"]\n",
    "        G_ts = ts.attrib[\"ORCA/THERMOCHEMISTRY_Energies\"][\"Gibbs Energy (Hartree)\"]\n",
    "\n",
    "        eq1 = eq_lib[key + \"_eq1\"]\n",
    "        G_eq1 = eq1.attrib[\"ORCA/THERMOCHEMISTRY_Energies\"][\n",
    "            \"Gibbs Energy (Hartree)\"\n",
    "        ]\n",
    "        eq1_freq = eq1.attrib[\"ORCA/THERMOCHEMISTRY_Energies\"][\"Vibrational frequencies\"]\n",
    "\n",
    "        eq2 = eq_lib[key + \"_eq2\"]\n",
    "        G_eq2 = eq2.attrib[\"ORCA/THERMOCHEMISTRY_Energies\"][\n",
    "            \"Gibbs Energy (Hartree)\"\n",
    "        ]\n",
    "        eq2_freq = eq2.attrib[\"ORCA/THERMOCHEMISTRY_Energies\"][\"Vibrational frequencies\"]\n",
    "\n",
    "        dG_act1 = 2625.5 * (G_ts - G_eq1) # This is the (R) -> TS barrier\n",
    "        dG_act2 = 2625.5 * (G_ts - G_eq2) # This is the (S) -> TS barrier\n",
    "\n",
    "        nim_eq1 =  np.count_nonzero(eq1_freq < 0)\n",
    "        nim_eq2 =  np.count_nonzero(eq2_freq < 0)\n",
    "        nim_ts =  np.count_nonzero(ts_freq < 0)\n",
    "\n",
    "        data[key] = {\n",
    "            # \"barrier (expt)\": \n",
    "            \"barrier (R->TS)\": dG_act1, \n",
    "            \"barrier (S->TS)\": dG_act2,\n",
    "            \"TS low freq\": ts_freq[6],\n",
    "            \"TS N imag freq\": nim_ts,\n",
    "            \"EQ1 N imag freq\": nim_eq1,\n",
    "            \"EQ2 N imag freq\": nim_eq2 \n",
    "        }\n",
    "        # f\"{key}: Barrier={dG_act1:5.1f} ({dG_act2:5.1f}) kJ/mol, TS low freq: {ts_freq[6]:5.2f}, TS #im freq: {nim_ts}, EQ1 #im freq: {nim_eq1}, EQ2 #im freq: {nim_eq2}\"\n",
    "\n",
    "    ts = ts_lib[\"26\"]\n",
    "\n",
    "pd.DataFrame.from_dict(data=data, orient=\"index\").round(1)"
   ]
  }
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