visualise.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "0d2efd0fb7634d249ea9fd289d925e24",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": []
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "import nglview\n",
    "import ipywidgets"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "e3a4b09342004488af90647e5030fa44",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "NGLWidget()"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "view = nglview.show_structure_file(\"/home/karthi/Desktop/dock/autodock/4/result1.pdbqt\", default=True)\n",
    "view.center()\n",
    "view._remote_call('setSize', target='Widget', args=['','600px'])\n",
    "\n",
    "view"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {
    "scrolled": false
   },
   "outputs": [
    {
     "data": {
      "application/vnd.jupyter.widget-view+json": {
       "model_id": "2c3f508a5c244d4d94d84955a3e8fb21",
       "version_major": 2,
       "version_minor": 0
      },
      "text/plain": [
       "HBox(children=(NGLWidget(), NGLWidget()))"
      ]
     },
     "metadata": {},
     "output_type": "display_data"
    }
   ],
   "source": [
    "models = 'all'\n",
    "#models = '/0 or /1 or /4'\n",
    "output_vina_pdbqt = \"/home/karthi/Desktop/dock/autodock/4/result1.pdbqt\"\n",
    "v0 = nglview.show_structure_file(output_vina_pdbqt, default=False)\n",
    "v0.add_representation(repr_type='surface', \n",
    "                        selection=models,\n",
    "                       colorScheme= 'partialCharge')\n",
    "v0.center()\n",
    "v1 = nglview.show_structure_file(output_vina_pdbqt, default=False)\n",
    "v1.add_representation(repr_type='surface', \n",
    "                        selection=models)\n",
    "v1.center()\n",
    "\n",
    "v0._set_size('500px', '')\n",
    "v1._set_size('500px', '')\n",
    "\n",
    "def on_change(change):\n",
    "    v1._set_camera_orientation(change['new'])\n",
    "    \n",
    "v0.observe(on_change, ['_camera_orientation'])\n",
    "from ipywidgets import HBox\n",
    "HBox([v0, v1])"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
 "metadata": {
  "kernelspec": {
   "display_name": "Python 3.7.12 ('bioexcel')",
   "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": "3.7.12"
  },
  "orig_nbformat": 4,
  "vscode": {
   "interpreter": {
    "hash": "e0ea70cefc604b4699bf1571edd381b085c0c03d58fe63e88dfd934decb04d72"
   }
  }
 },
 "nbformat": 4,
 "nbformat_minor": 2
}