ana_results_af23.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {
    "collapsed": true
   },
   "outputs": [],
   "source": [
    "import pandas as pd\n",
    "import os\n",
    "import glob\n",
    "import json\n",
    "import numpy as np\n",
    "import shutil\n",
    "from Bio import SeqIO\n",
    "from pymol import cmd\n",
    "from pymol import CmdException"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 20,
   "outputs": [],
   "source": [
    "def check_ligand_location_pymol(pdb_file, id, prot_chain=\"B\", pep_chain=\"C\", debug=False, out_pdb=\"\"):\n",
    "    ref_pdb = \"input_files/ref_gpcr.pdb\"\n",
    "\n",
    "    cmd.reinitialize()\n",
    "    cmd.load(pdb_file, \"struct\")\n",
    "    cmd.load(ref_pdb, \"ref\")\n",
    "    #cmd.do('tmalign struct and chain %s, ref' % prot_chain)\n",
    "    cmd.cealign(\"ref\", 'struct and chain %s' % prot_chain) # OBS CEalign has target and mobile inverted\n",
    "    com_prot = [round(x, 3) for x in cmd.centerofmass('struct and chain %s' % prot_chain)]\n",
    "    com_pep = [round(x, 3) for x in cmd.centerofmass('struct and chain %s' % pep_chain)]\n",
    "\n",
    "    pos_pep_first = [round(float(x), 3) for x in cmd.get_coords('first (struct and chain %s and name CA)' % pep_chain)[0]]\n",
    "    n_dist = np.linalg.norm(np.array(pos_pep_first) - np.array(com_prot))\n",
    "    pos_pep_last  = [round(float(x), 3) for x in cmd.get_coords('last (struct and chain %s and name CA)' % pep_chain)[0]]\n",
    "    c_dist = np.linalg.norm(np.array(pos_pep_last) - np.array(com_prot))\n",
    "\n",
    "    if n_dist < c_dist:\n",
    "        which_term = \"N\"\n",
    "    else:\n",
    "        which_term = \"C\"\n",
    "\n",
    "    if debug:\n",
    "        print(\"> %s\" % pdb_file)\n",
    "        cmd.color(\"silver\", \"chain %s and elem C\" % prot_chain)\n",
    "        cmd.show(\"spheres\", \"chain %s\" % pep_chain)\n",
    "        cmd.hide(\"cartoon\", \"chain %s\" % pep_chain)\n",
    "        print(\"\\tCOM prot:\", com_prot)\n",
    "        print(\"\\t COM pep: \", com_pep)\n",
    "        pse_file = \"debug.pse\"\n",
    "        cmd.save(pse_file)\n",
    "    else:\n",
    "        cmd.delete(\"ref\")\n",
    "\n",
    "    if com_prot[2] > com_pep[2]:\n",
    "        is_outside = True\n",
    "    else:\n",
    "        is_outside = False\n",
    "\n",
    "    if debug:\n",
    "        print(\"\\t> Is_outside:\", is_outside)\n",
    "    if prot_chain == \"B\" and pep_chain == \"C\":\n",
    "        cmd.alter(\"chain B\", \"chain=\\\"A\\\"\")\n",
    "        cmd.alter(\"chain C\", \"chain=\\\"B\\\"\")\n",
    "        cmd.alter(\"chain D\", \"chain=\\\"C\\\"\")\n",
    "\n",
    "    if out_pdb != \"\":\n",
    "        cmd.save(out_pdb, \"struct\")\n",
    "    return is_outside, which_term"
   ],
   "metadata": {
    "collapsed": false
   }
  },
  {
   "cell_type": "code",
   "execution_count": 21,
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
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      "\tranked_0.pdb *is* outside\n",
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      "ntr2_mouse 1578 finished\n",
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      "ntr2_rat 3830 finished\n",
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      "oprd_human 1613 finished\n",
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      "\tranked_0.pdb *is* outside\n",
      "oprd_human 1620 finished\n",
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      "oprd_human 1623 finished\n",
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      "oprd_human 1643 finished\n",
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      "oprd_human 3722 finished\n",
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      "oprd_human 3723 finished\n",
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      "oprd_mouse 3737 finished\n",
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      "oprk_human 1619 finished\n",
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      "oprk_human 1644 finished\n",
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      "oprk_human 3669 finished\n",
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      "oprm_human 1613 finished\n",
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      "oprm_rat 3668 finished\n",
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      "oprx_human 1688 finished\n",
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      "oxyr_human 2168 finished\n",
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      "oxyr_rat 2176 finished\n",
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      "par4_human 3571 finished\n",
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      "par4_human 3572 finished\n",
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      "par4_human 4456 finished\n",
      "pkr1_human 1866 finished\n",
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      "pkr1_human 1867 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "pkr1_human 1868 finished\n",
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      "pkr1_human 3715 finished\n",
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      "pkr1_human 3716 finished\n",
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      "pkr1_human 3717 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "pkr2_human 1866 finished\n",
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      "pkr2_human 1867 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "pkr2_human 1868 finished\n",
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      "pkr2_human 3716 finished\n",
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      "pkr2_human 3717 finished\n",
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      "prlhr_human 1521 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "prlhr_human 1871 finished\n",
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      "prlhr_human 1872 finished\n",
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      "prlhr_human 1874 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "prlhr_human 3738 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "q5y986_rat 11923 finished\n",
      "CEalign-Error: Your mobile selection is too short.\n",
      "\tranked_0.pdb *is* outside\n",
      "q9erc0_rat 1521 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "qrfpr_human 3665 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "qrfpr_human 3713 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "qrfpr_human 5895 finished\n",
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      "qrfpr_mouse 3665 finished\n",
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      "qrfpr_mouse 3712 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "qrfpr_mouse 5896 finished\n",
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      "qrfpr_rat 10251 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "qrfpr_rat 3665 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "rl3r1_human 1989 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "rl3r1_human 1990 finished\n",
      "CEalign-Error: Your mobile selection is too short.\n",
      "\tranked_0.pdb *is* outside\n",
      "rl3r1_human 1997 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "rl3r1_human 2000 NOT finished\n",
      "rl3r2_human 1990 finished\n",
      "CEalign-Error: Your mobile selection is too short.\n",
      "\tranked_0.pdb *is* outside\n",
      "rl3r2_human 1997 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "rl3r2_human 2000 NOT finished\n",
      "rl3r2_mouse 6519 NOT finished\n",
      "rxfp1_human 1988 NOT finished\n",
      "rxfp1_human 1989 NOT finished\n",
      "rxfp1_human 1990 NOT finished\n",
      "rxfp2_human 1988 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "rxfp2_human 1989 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "rxfp2_human 1990 finished\n",
      "CEalign-Error: Your mobile selection is too short.\n",
      "\tranked_0.pdb *is* outside\n",
      "rxfp2_human 1995 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr1_human 2007 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr1_human 2008 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr1_human 2019 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr1_human 2020 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr1_rat 2019 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr2_human 2007 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr2_human 2008 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr2_human 2019 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr2_human 2020 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr2_mouse 2019 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr2_mouse 2020 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr2_rat 2019 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr2_rat 2020 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr3_human 2007 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr3_human 2008 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr3_human 2019 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr3_human 2020 finished\n",
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      "\tranked_0.pdb *is* outside\n",
      "ssr3_mouse 2020 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr3_rat 2019 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr3_rat 2020 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr4_human 2007 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr4_human 2008 finished\n",
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      "ssr4_human 2019 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr4_human 2020 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr4_rat 2019 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr5_human 2007 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr5_human 2008 finished\n",
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      "ssr5_human 2019 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr5_human 2020 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr5_mouse 2007 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr5_mouse 2008 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr5_mouse 2019 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr5_mouse 2020 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr5_rat 2019 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ssr5_rat 2020 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "trfr_rat 3836 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "tshr_human 3920 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ur2r_human 2153 finished\n",
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      "\tranked_0.pdb *is* outside\n",
      "ur2r_human 2155 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ur2r_human 2156 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ur2r_mouse 2153 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ur2r_mouse 2154 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ur2r_mouse 2155 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ur2r_rat 2153 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ur2r_rat 2154 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "ur2r_rat 2155 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "v1ar_human 2168 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "v1ar_human 2176 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "v1ar_rat 2168 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "v1ar_rat 2176 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "v1br_human 2168 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "v1br_human 2176 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "v1br_rat 2168 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "v2r_human 2168 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "v2r_human 2176 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "xcr1_human 3647 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "xcr1_human 4370 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "xcr1_human 4446 finished\n",
      "\tranked_0.pdb *is* outside\n",
      "xcr1_human 4447 finished\n",
      "\tranked_0.pdb *is* outside\n"
     ]
    },
    {
     "data": {
      "text/plain": "'/Users/nqz918/Documents/data/code/af_arman/output_files_af23/all_chosen_pdbs.zip'"
     },
     "execution_count": 21,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "results_dir = \"af_jobs_af23\"\n",
    "out_dir = \"output_files_af23/\"\n",
    "out_csv = \"%s/af_results.csv\" % out_dir\n",
    "pdb_out_dir = \"%s/individual_pdbs\" % out_dir\n",
    "for filename in glob.glob(\"%s/*.pdb\" % pdb_out_dir): os.remove(filename)\n",
    "\n",
    "results_data = pd.DataFrame()\n",
    "for job_dir in sorted(glob.glob(\"%s/*/*/\" % results_dir)):\n",
    "    _, rec, lig, _ = job_dir.split(\"/\")\n",
    "    comp = \"%s-%s\" % (rec, lig)\n",
    "\n",
    "    outside_found = False\n",
    "    outside_pdb = np.nan\n",
    "    rank = np.nan\n",
    "    finished = False\n",
    "    score = np.nan\n",
    "    relaxed_struct = False\n",
    "    has_x = False\n",
    "\n",
    "    if os.path.exists(\"%s/%s/ranked_0.pdb\" % (job_dir, comp)):\n",
    "        print(rec, lig, \"finished\")\n",
    "\n",
    "        fasta_entry = SeqIO.parse(open(\"%s/%s.fasta\" % (job_dir, comp)), \"fasta\")\n",
    "        for record in fasta_entry:\n",
    "            if \"X\" in record.seq:\n",
    "                has_x = True\n",
    "        finished = True\n",
    "\n",
    "        with open(\"%s/%s/ranking_debug.json\" % (job_dir, comp), \"r\") as json_file:\n",
    "            ranking_data = json.load(json_file)\n",
    "\n",
    "        outside_pdb = \"%s/%s/first_outside.pdb\" % (job_dir, comp)\n",
    "        for pdb_file in sorted(glob.glob(job_dir+\"%s/ranked_*.pdb\" % (comp))):\n",
    "            if has_x:\n",
    "                is_outside, which_term = check_ligand_location_pymol(pdb_file=pdb_file, id=comp, prot_chain=\"B\", pep_chain=\"C\",\n",
    "                                                         out_pdb=outside_pdb)\n",
    "                relaxed = False\n",
    "            else:\n",
    "                try:\n",
    "                    is_outside, which_term = check_ligand_location_pymol(pdb_file=pdb_file, id=comp, prot_chain=\"A\", pep_chain=\"B\",\n",
    "                                                             out_pdb=outside_pdb)\n",
    "                    relaxed = True\n",
    "                except CmdException:\n",
    "                    is_outside, which_term = check_ligand_location_pymol(pdb_file=pdb_file, id=comp, prot_chain=\"B\", pep_chain=\"C\",\n",
    "                                                             out_pdb=outside_pdb)\n",
    "                    relaxed=False\n",
    "\n",
    "            if is_outside:\n",
    "                print(\"\\t%s *is* outside\" % (pdb_file.split(\"/\")[-1]))\n",
    "                outside_found = True\n",
    "                rank = pdb_file.split(\"_\")[-1].split(\".\")[0]\n",
    "                out_pdb = \"%s/%s-%s-rank%s.pdb\" % (pdb_out_dir, rec, lig, rank)\n",
    "                score = round(ranking_data[\"iptm+ptm\"][\"model_%s_multimer_v3_pred_0\" % (int(rank)+1)], 2)\n",
    "                shutil.copy(outside_pdb, out_pdb)\n",
    "                break\n",
    "            else:\n",
    "                #print(\"\\t%s is NOT outside\" % (pdb_file.split(\"/\")[-1]))\n",
    "                pass\n",
    "\n",
    "    else:\n",
    "        print(rec, lig, \"NOT finished\")\n",
    "\n",
    "    tmp_data = {\"complex\": comp, \"finished\": finished, \"receptor\": rec, \"ligand\": lig,\n",
    "                                       \"outside_found\": outside_found, \"chosen_rank\": rank,\n",
    "                                       \"score\": score, \"relaxed\": relaxed, \"closer_pep_term\": which_term, \"has_x\": has_x}\n",
    "    tmp_data = pd.DataFrame.from_dict(tmp_data, orient=\"index\").T.set_index(\"complex\")\n",
    "    results_data = pd.concat([results_data, tmp_data])\n",
    "\n",
    "results_data.to_csv(out_csv)\n",
    "shutil.make_archive(\"%s/all_chosen_pdbs\" % out_dir, 'zip', pdb_out_dir)"
   ],
   "metadata": {
    "collapsed": false
   }
  },
  {
   "cell_type": "code",
   "execution_count": 22,
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "\n",
      " > 713 passed\n",
      " > 6 have not finished\n",
      "\t rl3r1_human-2000 rl3r2_human-2000 rl3r2_mouse-6519 rxfp1_human-1988 rxfp1_human-1989 rxfp1_human-1990\n",
      " > 17 have no ligand on outside\n",
      "\t ccr6_human-3648 fpr1_human-1031 fpr1_human-3568 fpr1_human-3569 fpr2_human-1031 fpr2_human-3568 fpr2_human-3569 fshr_human-1157 g37l1_human-6067 gasr_human-8411 gpr37_human-6067 gpr39_human-5336 gpr39_human-5337 hrh4_human-1272 ntr1_human-1577 par1_human-4453 par4_human-4456\n"
     ]
    },
    {
     "data": {
      "text/plain": "                finished     receptor ligand outside_found chosen_rank score  \\\ncomplex                                                                        \n5ht1b_human-137     True  5ht1b_human    137          True           4  0.55   \n5ht1d_human-137     True  5ht1d_human    137          True           4  0.55   \nackr1_human-753     True  ackr1_human    753          True           0   0.8   \nackr1_human-758     True  ackr1_human    758          True           0  0.84   \nackr1_human-759     True  ackr1_human    759          True           0  0.79   \n...                  ...          ...    ...           ...         ...   ...   \nv2r_human-2176      True    v2r_human   2176          True           0   0.9   \nxcr1_human-3647     True   xcr1_human   3647          True           0  0.68   \nxcr1_human-4370     True   xcr1_human   4370          True           0  0.64   \nxcr1_human-4446     True   xcr1_human   4446          True           0  0.67   \nxcr1_human-4447     True   xcr1_human   4447          True           0  0.69   \n\n                relaxed closer_pep_term  has_x  \ncomplex                                         \n5ht1b_human-137    True               C  False  \n5ht1d_human-137    True               N  False  \nackr1_human-753    True               N  False  \nackr1_human-758    True               N  False  \nackr1_human-759    True               N  False  \n...                 ...             ...    ...  \nv2r_human-2176     True               N  False  \nxcr1_human-3647    True               N  False  \nxcr1_human-4370    True               N  False  \nxcr1_human-4446    True               N  False  \nxcr1_human-4447    True               N  False  \n\n[736 rows x 9 columns]",
      "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>finished</th>\n      <th>receptor</th>\n      <th>ligand</th>\n      <th>outside_found</th>\n      <th>chosen_rank</th>\n      <th>score</th>\n      <th>relaxed</th>\n      <th>closer_pep_term</th>\n      <th>has_x</th>\n    </tr>\n    <tr>\n      <th>complex</th>\n      <th></th>\n      <th></th>\n      <th></th>\n      <th></th>\n      <th></th>\n      <th></th>\n      <th></th>\n      <th></th>\n      <th></th>\n    </tr>\n  </thead>\n  <tbody>\n    <tr>\n      <th>5ht1b_human-137</th>\n      <td>True</td>\n      <td>5ht1b_human</td>\n      <td>137</td>\n      <td>True</td>\n      <td>4</td>\n      <td>0.55</td>\n      <td>True</td>\n      <td>C</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>5ht1d_human-137</th>\n      <td>True</td>\n      <td>5ht1d_human</td>\n      <td>137</td>\n      <td>True</td>\n      <td>4</td>\n      <td>0.55</td>\n      <td>True</td>\n      <td>N</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>ackr1_human-753</th>\n      <td>True</td>\n      <td>ackr1_human</td>\n      <td>753</td>\n      <td>True</td>\n      <td>0</td>\n      <td>0.8</td>\n      <td>True</td>\n      <td>N</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>ackr1_human-758</th>\n      <td>True</td>\n      <td>ackr1_human</td>\n      <td>758</td>\n      <td>True</td>\n      <td>0</td>\n      <td>0.84</td>\n      <td>True</td>\n      <td>N</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>ackr1_human-759</th>\n      <td>True</td>\n      <td>ackr1_human</td>\n      <td>759</td>\n      <td>True</td>\n      <td>0</td>\n      <td>0.79</td>\n      <td>True</td>\n      <td>N</td>\n      <td>False</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    </tr>\n    <tr>\n      <th>v2r_human-2176</th>\n      <td>True</td>\n      <td>v2r_human</td>\n      <td>2176</td>\n      <td>True</td>\n      <td>0</td>\n      <td>0.9</td>\n      <td>True</td>\n      <td>N</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>xcr1_human-3647</th>\n      <td>True</td>\n      <td>xcr1_human</td>\n      <td>3647</td>\n      <td>True</td>\n      <td>0</td>\n      <td>0.68</td>\n      <td>True</td>\n      <td>N</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>xcr1_human-4370</th>\n      <td>True</td>\n      <td>xcr1_human</td>\n      <td>4370</td>\n      <td>True</td>\n      <td>0</td>\n      <td>0.64</td>\n      <td>True</td>\n      <td>N</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>xcr1_human-4446</th>\n      <td>True</td>\n      <td>xcr1_human</td>\n      <td>4446</td>\n      <td>True</td>\n      <td>0</td>\n      <td>0.67</td>\n      <td>True</td>\n      <td>N</td>\n      <td>False</td>\n    </tr>\n    <tr>\n      <th>xcr1_human-4447</th>\n      <td>True</td>\n      <td>xcr1_human</td>\n      <td>4447</td>\n      <td>True</td>\n      <td>0</td>\n      <td>0.69</td>\n      <td>True</td>\n      <td>N</td>\n      <td>False</td>\n    </tr>\n  </tbody>\n</table>\n<p>736 rows × 9 columns</p>\n</div>"
     },
     "execution_count": 22,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "print(\"\\n > %s passed\" % len(results_data[(results_data[\"finished\"] == True) & (results_data[\"outside_found\"] == True)].index))\n",
    "print(\" > %s have not finished\" % len(results_data[results_data[\"finished\"] == False].index))\n",
    "print(\"\\t\", \" \".join(results_data[results_data[\"finished\"] == False].index))\n",
    "print(\" > %s have no ligand on outside\" % len(results_data[(results_data[\"outside_found\"] == False) & (results_data[\"finished\"] == True)].index))\n",
    "print(\"\\t\", \" \".join(results_data[(results_data[\"outside_found\"] == False) & (results_data[\"finished\"] == True)].index))\n",
    "results_data"
   ],
   "metadata": {
    "collapsed": false
   }
  },
  {
   "cell_type": "code",
   "execution_count": 25,
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      " > 375 entries of N-terminal ligands\n",
      " > 361 entries of C-terminal ligands\n"
     ]
    }
   ],
   "source": [
    "print(\" > %i entries of N-terminal ligands\" % len(results_data[results_data[\"closer_pep_term\"] == \"N\"].index))\n",
    "print(\" > %i entries of C-terminal ligands\" % len(results_data[results_data[\"closer_pep_term\"] == \"C\"].index))"
   ],
   "metadata": {
    "collapsed": false
   }
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "outputs": [],
   "source": [],
   "metadata": {
    "collapsed": false
   }
  }
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