{
  "id": 94756,
  "title": "Weird thing about the dataset",
  "url": "/competitions/champs-scalar-coupling/discussion/94756",
  "author_name": "",
  "post_date": "2019-06-06T17:18:15.226818Z",
  "votes": null,
  "comment_count": 3,
  "views": 0,
  "content": "<p>I am looking at the structures and train dataset and notice something weird. For a given molecule, I expect the atom in both files (structures and train) should have the same set of atoms. However, I find some instance (e.g. dsgdb9nsd_133882), where atom index 6 is only present in structures but not train. This means some atom is not connected to any other atoms, just floating around. Can someone shed some light on this? Thanks,</p>",
  "messages": [
    {
      "id": "546552",
      "postDate": "06/06/2019 17:18:15",
      "content": "<p>I am looking at the structures and train dataset and notice something weird. For a given molecule, I expect the atom in both files (structures and train) should have the same set of atoms. However, I find some instance (e.g. dsgdb9nsd_133882), where atom index 6 is only present in structures but not train. This means some atom is not connected to any other atoms, just floating around. Can someone shed some light on this? Thanks,</p>",
      "rawMarkdown": "I am looking at the structures and train dataset and notice something weird. For a given molecule, I expect the atom in both files (structures and train) should have the same set of atoms. However, I find some instance (e.g. dsgdb9nsd_133882), where atom index 6 is only present in structures but not train. This means some atom is not connected to any other atoms, just floating around. Can someone shed some light on this? Thanks,",
      "votes": null
    },
    {
      "id": "546567",
      "postDate": "06/06/2019 17:33:07",
      "content": "<p>It doesn't mean this atom is not connected to the molecule. The structures should show the full molecule, but the training set is just a collection of atom pairs for which a coupling is given. The training set does not necessarily contain all possible pairs. Hence, one atom (like that particular one with index 6 of molecule dsgdb9nsd_133882) might happen to be of no given pair but still part of the molecule.</p>",
      "rawMarkdown": "It doesn't mean this atom is not connected to the molecule. The structures should show the full molecule, but the training set is just a collection of atom pairs for which a coupling is given. The training set does not necessarily contain all possible pairs. Hence, one atom (like that particular one with index 6 of molecule dsgdb9nsd_133882) might happen to be of no given pair but still part of the molecule.",
      "votes": null
    },
    {
      "id": "546585",
      "postDate": "06/06/2019 17:44:22",
      "content": "<p>100% correct. For example, some molecules contain <code>F</code>, but there are no coupling pairs between <code>F</code> and any other molecule. That is just not part of the current competition.</p>",
      "rawMarkdown": "100% correct. For example, some molecules contain `F`, but there are no coupling pairs between `F` and any other molecule. That is just not part of the current competition.",
      "votes": null
    },
    {
      "id": "546587",
      "postDate": "06/06/2019 17:48:53",
      "content": "<p>Got it. Thank you for the answer :D</p>",
      "rawMarkdown": "Got it. Thank you for the answer :D",
      "votes": null
    }
  ],
  "comments": [
    {
      "id": 546567,
      "author_name": "bernir",
      "author_url": "",
      "post_date": "06/06/2019 17:33:07",
      "content": "<p>It doesn't mean this atom is not connected to the molecule. The structures should show the full molecule, but the training set is just a collection of atom pairs for which a coupling is given. The training set does not necessarily contain all possible pairs. Hence, one atom (like that particular one with index 6 of molecule dsgdb9nsd_133882) might happen to be of no given pair but still part of the molecule.</p>",
      "votes": null,
      "replies": [
        {
          "id": 546585,
          "author_name": "inversion",
          "author_url": "",
          "post_date": "06/06/2019 17:44:22",
          "content": "<p>100% correct. For example, some molecules contain <code>F</code>, but there are no coupling pairs between <code>F</code> and any other molecule. That is just not part of the current competition.</p>",
          "votes": null,
          "replies": []
        },
        {
          "id": 546587,
          "author_name": "zhenlanwang",
          "author_url": "",
          "post_date": "06/06/2019 17:48:53",
          "content": "<p>Got it. Thank you for the answer :D</p>",
          "votes": null,
          "replies": []
        }
      ]
    }
  ],
  "raw_markdown_by_id": {
    "546552": "I am looking at the structures and train dataset and notice something weird. For a given molecule, I expect the atom in both files (structures and train) should have the same set of atoms. However, I find some instance (e.g. dsgdb9nsd_133882), where atom index 6 is only present in structures but not train. This means some atom is not connected to any other atoms, just floating around. Can someone shed some light on this? Thanks,",
    "546567": "It doesn't mean this atom is not connected to the molecule. The structures should show the full molecule, but the training set is just a collection of atom pairs for which a coupling is given. The training set does not necessarily contain all possible pairs. Hence, one atom (like that particular one with index 6 of molecule dsgdb9nsd_133882) might happen to be of no given pair but still part of the molecule.",
    "546585": "100% correct. For example, some molecules contain `F`, but there are no coupling pairs between `F` and any other molecule. That is just not part of the current competition.",
    "546587": "Got it. Thank you for the answer :D"
  },
  "source": "meta"
}