parse_ddG_scores.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 5,
   "metadata": {},
   "outputs": [],
   "source": [
    "import json"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 6,
   "metadata": {},
   "outputs": [],
   "source": [
    "data_file = open('total_OMPF_DDGun.out')\n",
    "\n",
    "data_dict = {}\n",
    "wt_sequence = {}\n",
    "\n",
    "for line in data_file:\n",
    "    if line.startswith('#'):\n",
    "        header_items = line[1:].strip().split()\n",
    "    else:\n",
    "        items = line.strip().split()\n",
    "        chain = items[1]\n",
    "        mutation = items[2]\n",
    "        wtaa = mutation[0]\n",
    "        mutaa = mutation[-1]\n",
    "        resnum = int(mutation[1:-1])\n",
    "        score = float(items[3])\n",
    "        wt_sequence[resnum] = wtaa\n",
    "        if resnum in data_dict:\n",
    "            data_dict[resnum][mutaa] = score\n",
    "        else:\n",
    "            data_dict[resnum] = {mutaa:score,wtaa:0.0}"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 7,
   "metadata": {},
   "outputs": [
    {
     "data": {
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      ]
     },
     "execution_count": 7,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "wt_sequence"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 8,
   "metadata": {},
   "outputs": [],
   "source": [
    "f = open('2omf_wt_sequence_dict.json','w')\n",
    "f.write(json.dumps(wt_sequence,indent=True))\n",
    "f.close()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "metadata": {},
   "outputs": [],
   "source": [
    "f = open('2omf_ddgun.json','w')\n",
    "f.write(json.dumps(data_dict,indent=True))\n",
    "f.close()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "metadata": {},
   "outputs": [],
   "source": [
    "data = json.loads(open('2omf_ddgun.json').read())"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "text/plain": [
       "dict_keys(['1', '2', '3', '4', '5', '6', '7', '8', '9', '10', '11', '12', '13', '14', '15', '16', '17', '18', '19', '20', '21', '22', '23', '24', '25', '26', '27', '28', '29', '30', '31', '32', '33', '34', '35', '36', '37', '38', '39', '40', '41', '42', '43', '44', '45', '46', '47', '48', '49', '50', '51', '52', '53', '54', '55', '56', '57', '58', '59', '60', '61', '62', '63', '64', '65', '66', '67', '68', '69', '70', '71', '72', '73', '74', '75', '76', '77', '78', '79', '80', '81', '82', '83', '84', '85', '86', '87', '88', '89', '90', '91', '92', '93', '94', '95', '96', '97', '98', '99', '100', '101', '102', '103', '104', '105', '106', '107', '108', '109', '110', '111', '112', '113', '114', '115', '116', '117', '118', '119', '120', '121', '122', '123', '124', '125', '126', '127', '128', '129', '130', '131', '132', '133', '134', '135', '136', '137', '138', '139', '140', '141', '142', '143', '144', '145', '146', '147', '148', '149', '150', '151', '152', '153', '154', '155', '156', '157', '158', '159', '160', '161', '162', '163', '164', '165', '166', '167', '168', '169', '170', '171', '172', '173', '174', '175', '176', '177', '178', '179', '180', '181', '182', '183', '184', '185', '186', '187', '188', '189', '190', '191', '192', '193', '194', '195', '196', '197', '198', '199', '200', '201', '202', '203', '204', '205', '206', '207', '208', '209', '210', '211', '212', '213', '214', '215', '216', '217', '218', '219', '220', '221', '222', '223', '224', '225', '226', '227', '228', '229', '230', '231', '232', '233', '234', '235', '236', '237', '238', '239', '240', '241', '242', '243', '244', '245', '246', '247', '248', '249', '250', '251', '252', '253', '254', '255', '256', '257', '258', '259', '260', '261', '262', '263', '264', '265', '266', '267', '268', '269', '270', '271', '272', '273', '274', '275', '276', '277', '278', '279', '280', '281', '282', '283', '284', '285', '286', '287', '288', '289', '290', '291', '292', '293', '294', '295', '296', '297', '298', '299', '300', '301', '302', '303', '304', '305', '306', '307', '308', '309', '310', '311', '312', '313', '314', '315', '316', '317', '318', '319', '320', '321', '322', '323', '324', '325', '326', '327', '328', '329', '330', '331', '332', '333', '334', '335', '336', '337', '338', '339', '340'])"
      ]
     },
     "execution_count": 11,
     "metadata": {},
     "output_type": "execute_result"
    }
   ],
   "source": [
    "data.keys()"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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