{
 "cells": [
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "## Demonstration of Open Chemistry integration of Avogadro in JupyterLab"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 1,
   "metadata": {},
   "outputs": [],
   "source": [
    "import openchemistry as oc\n",
    "import json"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Once you have imported the basic Python modules we load a file"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 2,
   "metadata": {},
   "outputs": [],
   "source": [
    "with open('caffeine.cjson') as f:\n",
    "    cjson = json.load(f)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "The `oc.load` method can accept a cjson `dict` directly"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 3,
   "metadata": {},
   "outputs": [
    {
     "name": "stdout",
     "output_type": "stream",
     "text": [
      "electronCount =  102\n"
     ]
    }
   ],
   "source": [
    "# Get the electron count, demonstrate querying the JSON\n",
    "print(\"electronCount = \", cjson['orbitals']['electronCount'])\n",
    "mol = oc.load(cjson)"
   ]
  },
  {
   "cell_type": "markdown",
   "metadata": {},
   "source": [
    "Show the orbital, note that this is calculated using the Avogadro 2 libraries from the output in the CJSON file. You can use numeric orbital numbers, or homo/lumo."
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 4,
   "metadata": {},
   "outputs": [
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