IUPAC name 2 InChIKey

iupac-name-2-inchikey.ipynb

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      "name": "python"
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  "cells": [
    {
      "cell_type": "markdown",
      "metadata": {
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      "source": [
        "<a href=\"https://colab.research.google.com/gist/egonw/e4c788437a827407457deb764ce8eb93/iupac-name-2-inchikey.ipynb\" target=\"_parent\"><img src=\"https://colab.research.google.com/assets/colab-badge.svg\" alt=\"Open In Colab\"/></a>"
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    {
      "cell_type": "code",
      "execution_count": null,
      "metadata": {
        "id": "Xv8CMhwoMQWw"
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      "outputs": [],
      "source": [
        "!apt install maven\n",
        "!pip install scyjava"
      ]
    },
    {
      "cell_type": "code",
      "source": [
        "from scyjava import config, jimport\n",
        "config.endpoints.append('io.github.egonw.bacting:managers-inchi:0.1.0')\n",
        "config.endpoints.append('io.github.egonw.bacting:managers-opsin:0.1.0')"
      ],
      "metadata": {
        "id": "CY2kFHvMMTNb"
      },
      "execution_count": 2,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "inchi_cls = jimport(\"net.bioclipse.managers.InChIManager\")\n",
        "inchi = inchi_cls(\".\")\n",
        "opsin_cls = jimport(\"net.bioclipse.managers.OpsinManager\")\n",
        "opsin = opsin_cls(\".\")"
      ],
      "metadata": {
        "id": "odv1VJKlMigU"
      },
      "execution_count": 3,
      "outputs": []
    },
    {
      "cell_type": "code",
      "source": [
        "anInChI = inchi.generate(opsin.parseIUPACName(\"methane\"))\n",
        "print(f\"InChI: {anInChI.getValue()}\")\n",
        "print(f\"InchIKey: {anInChI.getKey()}\")\n"
      ],
      "metadata": {
        "id": "Jgw-pi5-Mrs6",
        "colab": {
          "base_uri": "https://localhost:8080/"
        },
        "outputId": "71edb633-bfe3-4c86-c41c-ada7e6dddd5e"
      },
      "execution_count": 4,
      "outputs": [
        {
          "output_type": "stream",
          "name": "stdout",
          "text": [
            "InChI: InChI=1S/CH4/h1H4\n",
            "InchIKey: VNWKTOKETHGBQD-UHFFFAOYSA-N\n"
          ]
        }
      ]
    }
  ]
}