{
  "id": 234857,
  "title": "How is the labelling order determined for InChI?",
  "url": "/competitions/bms-molecular-translation/discussion/234857",
  "author_name": "",
  "post_date": "2021-04-26T14:54:02.564646100Z",
  "votes": 2,
  "comment_count": 4,
  "views": 0,
  "content": "<p>Does anyone know how the main atoms are labelled in a deterministic way?</p>",
  "messages": [
    {
      "id": "1285078",
      "postDate": "04/26/2021 14:54:02",
      "content": "<p>Does anyone know how the main atoms are labelled in a deterministic way?</p>",
      "rawMarkdown": "Does anyone know how the main atoms are labelled in a deterministic way?",
      "votes": null
    },
    {
      "id": "1285291",
      "postDate": "04/26/2021 18:41:56",
      "content": "<p>In the connectivity later (/c) non-hydrogen atoms are labeled starting from carbon atoms, then it follows alphabetic order for other atoms.  As far as I remember,  for the same carbon atoms, it starts from the one having the highest to lowest hydrogen bonds. </p>\n<p>You can find the detailed explanation here: <a href=\"https://www.youtube.com/watch?v=B881b5BasnU\" target=\"_blank\">https://www.youtube.com/watch?v=B881b5BasnU</a></p>\n<p>Also, there were several topics about InChI if you check the previous discussions.</p>",
      "rawMarkdown": "In the connectivity later (/c) non-hydrogen atoms are labeled starting from carbon atoms, then it follows alphabetic order for other atoms.  As far as I remember,  for the same carbon atoms, it starts from the one having the highest to lowest hydrogen bonds. \n\nYou can find the detailed explanation here: https://www.youtube.com/watch?v=B881b5BasnU\n\nAlso, there were several topics about InChI if you check the previous discussions.",
      "votes": null
    },
    {
      "id": "1285310",
      "postDate": "04/26/2021 18:59:30",
      "content": "<p>Thanks for that resource!</p>",
      "rawMarkdown": "Thanks for that resource!",
      "votes": null
    },
    {
      "id": "1285313",
      "postDate": "04/26/2021 19:02:11",
      "content": "<p><a href=\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4486400/\" target=\"_blank\">https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4486400/</a> It's very complex, check the \"Canonicalization\" section to get a general idea. </p>",
      "rawMarkdown": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4486400/ It's very complex, check the \"Canonicalization\" section to get a general idea.",
      "votes": null
    },
    {
      "id": "1285836",
      "postDate": "04/27/2021 09:47:40",
      "content": "<p>Ah excellent. Exactly what I was looking for. Thank you</p>",
      "rawMarkdown": "Ah excellent. Exactly what I was looking for. Thank you",
      "votes": null
    }
  ],
  "comments": [
    {
      "id": 1285291,
      "author_name": "sorkun",
      "author_url": "",
      "post_date": "04/26/2021 18:41:56",
      "content": "<p>In the connectivity later (/c) non-hydrogen atoms are labeled starting from carbon atoms, then it follows alphabetic order for other atoms.  As far as I remember,  for the same carbon atoms, it starts from the one having the highest to lowest hydrogen bonds. </p>\n<p>You can find the detailed explanation here: <a href=\"https://www.youtube.com/watch?v=B881b5BasnU\" target=\"_blank\">https://www.youtube.com/watch?v=B881b5BasnU</a></p>\n<p>Also, there were several topics about InChI if you check the previous discussions.</p>",
      "votes": null,
      "replies": [
        {
          "id": 1285310,
          "author_name": "alexandersoare",
          "author_url": "",
          "post_date": "04/26/2021 18:59:30",
          "content": "<p>Thanks for that resource!</p>",
          "votes": null,
          "replies": []
        }
      ]
    },
    {
      "id": 1285313,
      "author_name": "houndcl",
      "author_url": "",
      "post_date": "04/26/2021 19:02:11",
      "content": "<p><a href=\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4486400/\" target=\"_blank\">https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4486400/</a> It's very complex, check the \"Canonicalization\" section to get a general idea. </p>",
      "votes": null,
      "replies": [
        {
          "id": 1285836,
          "author_name": "alexandersoare",
          "author_url": "",
          "post_date": "04/27/2021 09:47:40",
          "content": "<p>Ah excellent. Exactly what I was looking for. Thank you</p>",
          "votes": null,
          "replies": []
        }
      ]
    }
  ],
  "raw_markdown_by_id": {
    "1285078": "Does anyone know how the main atoms are labelled in a deterministic way?",
    "1285291": "In the connectivity later (/c) non-hydrogen atoms are labeled starting from carbon atoms, then it follows alphabetic order for other atoms.  As far as I remember,  for the same carbon atoms, it starts from the one having the highest to lowest hydrogen bonds. \n\nYou can find the detailed explanation here: https://www.youtube.com/watch?v=B881b5BasnU\n\nAlso, there were several topics about InChI if you check the previous discussions.",
    "1285310": "Thanks for that resource!",
    "1285313": "https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4486400/ It's very complex, check the \"Canonicalization\" section to get a general idea.",
    "1285836": "Ah excellent. Exactly what I was looking for. Thank you"
  },
  "source": "meta"
}