{
  "id": 93968,
  "title": "xyz2mol viewer",
  "url": "/competitions/champs-scalar-coupling/discussion/93968",
  "author_name": "",
  "post_date": "2019-05-31T14:11:55.081655400Z",
  "votes": 17,
  "comment_count": 6,
  "views": 0,
  "content": "<p>adapted from : <a href=\"https://github.com/jensengroup/xyz2mol\">https://github.com/jensengroup/xyz2mol</a></p>\n\n<p><img src=\"https://storage.googleapis.com/kaggle-forum-message-attachments/540437/13334/example.png\" alt=\"\"></p>",
  "messages": [
    {
      "id": "540437",
      "postDate": "05/31/2019 14:11:55",
      "content": "<p>adapted from : <a href=\"https://github.com/jensengroup/xyz2mol\">https://github.com/jensengroup/xyz2mol</a></p>\n\n<p><img src=\"https://storage.googleapis.com/kaggle-forum-message-attachments/540437/13334/example.png\" alt=\"\"></p>",
      "rawMarkdown": "adapted from : https://github.com/jensengroup/xyz2mol\n\n![](https://storage.googleapis.com/kaggle-forum-message-attachments/540437/13334/example.png)",
      "votes": null
    },
    {
      "id": "540441",
      "postDate": "05/31/2019 14:19:28",
      "content": "<p>Very Cool</p>",
      "rawMarkdown": "Very Cool",
      "votes": null
    },
    {
      "id": "540444",
      "postDate": "05/31/2019 14:24:19",
      "content": "<p>useful:</p>\n\n<p><a href=\"http://molview.org/\">http://molview.org/</a></p>\n\n<p><a href=\"http://rdkit.blogspot.com/2018/10/using-new-fingerprint-bit-rendering-code.html\">http://rdkit.blogspot.com/2018/10/using-new-fingerprint-bit-rendering-code.html</a></p>",
      "rawMarkdown": "useful:\n\nhttp://molview.org/\n\nhttp://rdkit.blogspot.com/2018/10/using-new-fingerprint-bit-rendering-code.html",
      "votes": null
    },
    {
      "id": "540502",
      "postDate": "05/31/2019 15:32:31",
      "content": "<p>You may as well use PyMol for visualisation</p>",
      "rawMarkdown": "You may as well use PyMol for visualisation",
      "votes": null
    },
    {
      "id": "540575",
      "postDate": "05/31/2019 17:11:05",
      "content": "<p>Have you found any good python libraries to construct the structure?</p>",
      "rawMarkdown": "Have you found any good python libraries to construct the structure?",
      "votes": null
    },
    {
      "id": "540582",
      "postDate": "05/31/2019 17:27:02",
      "content": "<p>my code convert xyz file to mol and smiles format</p>",
      "rawMarkdown": "my code convert xyz file to mol and smiles format",
      "votes": null
    },
    {
      "id": "540587",
      "postDate": "05/31/2019 17:36:40",
      "content": "<p>You can use OpenBabel + a simple python script to convert (see my post <a href=\"https://www.kaggle.com/c/champs-scalar-coupling/discussion/93928#latest-540553\">here</a>). If you need a \"python native\" way of converting, you can use pymol to load and subsequently save the molecule to go from xyz to whatever other format.</p>",
      "rawMarkdown": "You can use OpenBabel + a simple python script to convert (see my post [here](https://www.kaggle.com/c/champs-scalar-coupling/discussion/93928#latest-540553)). If you need a \"python native\" way of converting, you can use pymol to load and subsequently save the molecule to go from xyz to whatever other format.",
      "votes": null
    }
  ],
  "comments": [
    {
      "id": 540441,
      "author_name": "mks2192",
      "author_url": "",
      "post_date": "05/31/2019 14:19:28",
      "content": "<p>Very Cool</p>",
      "votes": null,
      "replies": []
    },
    {
      "id": 540444,
      "author_name": "hengck23",
      "author_url": "",
      "post_date": "05/31/2019 14:24:19",
      "content": "<p>useful:</p>\n\n<p><a href=\"http://molview.org/\">http://molview.org/</a></p>\n\n<p><a href=\"http://rdkit.blogspot.com/2018/10/using-new-fingerprint-bit-rendering-code.html\">http://rdkit.blogspot.com/2018/10/using-new-fingerprint-bit-rendering-code.html</a></p>",
      "votes": null,
      "replies": []
    },
    {
      "id": 540502,
      "author_name": "gennadylaptev",
      "author_url": "",
      "post_date": "05/31/2019 15:32:31",
      "content": "<p>You may as well use PyMol for visualisation</p>",
      "votes": null,
      "replies": []
    },
    {
      "id": 540575,
      "author_name": "petersk20",
      "author_url": "",
      "post_date": "05/31/2019 17:11:05",
      "content": "<p>Have you found any good python libraries to construct the structure?</p>",
      "votes": null,
      "replies": [
        {
          "id": 540582,
          "author_name": "hengck23",
          "author_url": "",
          "post_date": "05/31/2019 17:27:02",
          "content": "<p>my code convert xyz file to mol and smiles format</p>",
          "votes": null,
          "replies": []
        },
        {
          "id": 540587,
          "author_name": "matthewmasters",
          "author_url": "",
          "post_date": "05/31/2019 17:36:40",
          "content": "<p>You can use OpenBabel + a simple python script to convert (see my post <a href=\"https://www.kaggle.com/c/champs-scalar-coupling/discussion/93928#latest-540553\">here</a>). If you need a \"python native\" way of converting, you can use pymol to load and subsequently save the molecule to go from xyz to whatever other format.</p>",
          "votes": null,
          "replies": []
        }
      ]
    }
  ],
  "raw_markdown_by_id": {
    "540437": "adapted from : https://github.com/jensengroup/xyz2mol\n\n![](https://storage.googleapis.com/kaggle-forum-message-attachments/540437/13334/example.png)",
    "540441": "Very Cool",
    "540444": "useful:\n\nhttp://molview.org/\n\nhttp://rdkit.blogspot.com/2018/10/using-new-fingerprint-bit-rendering-code.html",
    "540502": "You may as well use PyMol for visualisation",
    "540575": "Have you found any good python libraries to construct the structure?",
    "540582": "my code convert xyz file to mol and smiles format",
    "540587": "You can use OpenBabel + a simple python script to convert (see my post [here](https://www.kaggle.com/c/champs-scalar-coupling/discussion/93928#latest-540553)). If you need a \"python native\" way of converting, you can use pymol to load and subsequently save the molecule to go from xyz to whatever other format."
  },
  "source": "meta"
}