{
  "id": 95115,
  "title": "Can someone please answer what the atom indices in the training.csv file are? ",
  "url": "/competitions/champs-scalar-coupling/discussion/95115",
  "author_name": "",
  "post_date": "2019-06-10T05:46:01.009330300Z",
  "votes": 2,
  "comment_count": 3,
  "views": 0,
  "content": "<p>So</p>\n\n<p>(e.g., C and H), the coupling type (e.g., 2JHC</p>\n\n<p>Are these indexes C=0 and H=1 </p>\n\n<p>or C = 4 and H=3?</p>\n\n<p>I am confused. Why is english so implicit.</p>",
  "messages": [
    {
      "id": "548933",
      "postDate": "06/10/2019 05:46:01",
      "content": "<p>So</p>\n\n<p>(e.g., C and H), the coupling type (e.g., 2JHC</p>\n\n<p>Are these indexes C=0 and H=1 </p>\n\n<p>or C = 4 and H=3?</p>\n\n<p>I am confused. Why is english so implicit.</p>",
      "rawMarkdown": "So\n\n(e.g., C and H), the coupling type (e.g., 2JHC\n\nAre these indexes C=0 and H=1 \n\nor C = 4 and H=3?\n\nI am confused. Why is english so implicit.",
      "votes": null
    },
    {
      "id": "549042",
      "postDate": "06/10/2019 08:20:30",
      "content": "<p>The letters C and H refer to the atom types involved in the coupling. So 2JHC means there is a coupling (J) between a hydrogen (H) and a carbon (C) atom, and that the coupling is over 2 bonds.</p>",
      "rawMarkdown": "The letters C and H refer to the atom types involved in the coupling. So 2JHC means there is a coupling (J) between a hydrogen (H) and a carbon (C) atom, and that the coupling is over 2 bonds.",
      "votes": null
    },
    {
      "id": "549092",
      "postDate": "06/10/2019 09:38:39",
      "content": "<p>It is an index of atom per molecule. \nIt would help if you see 'structures.csv'.</p>",
      "rawMarkdown": "It is an index of atom per molecule. \nIt would help if you see 'structures.csv'.",
      "votes": null
    },
    {
      "id": "555657",
      "postDate": "06/19/2019 08:38:56",
      "content": "<p>First two lines in train.csv</p>\n\n<p>id   molecule_name   atom_index_0   atom_index_1    type scalar_coupling_constant</p>\n\n<p>0   dsgdb9nsd_000001    1   0   1JHC    84.8076 </p>\n\n<p><strong>atom_index_0 = 1</strong>  corresponds to line 1 of the XYZ coordinates for H in the structures file for molecule dsgdb9nsd_000001, so H 0.0021504160 -0.0060313176 0.0019761204</p>\n\n<p><strong>atom_index_1 = 0</strong> corresponds to line 0 of the XYZ coordinates for C in the structures file for molecule dsgdb9nsd_000001, so C -0.0126981359 1.0858041578 0.0080009958</p>\n\n<p>from Structures for molecule dsgdb9nsd_000001\n5</p>\n\n<p><strong>C -0.0126981359 1.0858041578 0.0080009958</strong>\n*<em>H 0.0021504160 -0.0060313176 0.0019761204</em>*\nH 1.0117308433 1.4637511618 0.0002765748\nH -0.5408150690 1.4475266138 -0.8766437152\nH -0.5238136345 1.4379326443 0.9063972942</p>\n\n<p>were the bold lines correspond the respective atom_index_ value</p>",
      "rawMarkdown": "First two lines in train.csv\n\nid\t molecule_name\t atom_index_0\tatom_index_1\ttype scalar_coupling_constant\n\n0\tdsgdb9nsd_000001\t1\t0\t1JHC\t84.8076 \n\n**atom_index_0 = 1**  corresponds to line 1 of the XYZ coordinates for H in the structures file for molecule dsgdb9nsd_000001, so H 0.0021504160 -0.0060313176 0.0019761204\n\n**atom_index_1 = 0** corresponds to line 0 of the XYZ coordinates for C in the structures file for molecule dsgdb9nsd_000001, so C -0.0126981359 1.0858041578 0.0080009958\n\nfrom Structures for molecule dsgdb9nsd_000001\n5\n\n**C -0.0126981359 1.0858041578 0.0080009958**\n**H 0.0021504160 -0.0060313176 0.0019761204**\nH 1.0117308433 1.4637511618 0.0002765748\nH -0.5408150690 1.4475266138 -0.8766437152\nH -0.5238136345 1.4379326443 0.9063972942\n\nwere the bold lines correspond the respective atom_index_ value",
      "votes": null
    }
  ],
  "comments": [
    {
      "id": 549042,
      "author_name": "willgerrard",
      "author_url": "",
      "post_date": "06/10/2019 08:20:30",
      "content": "<p>The letters C and H refer to the atom types involved in the coupling. So 2JHC means there is a coupling (J) between a hydrogen (H) and a carbon (C) atom, and that the coupling is over 2 bonds.</p>",
      "votes": null,
      "replies": []
    },
    {
      "id": 549092,
      "author_name": "hervind",
      "author_url": "",
      "post_date": "06/10/2019 09:38:39",
      "content": "<p>It is an index of atom per molecule. \nIt would help if you see 'structures.csv'.</p>",
      "votes": null,
      "replies": []
    },
    {
      "id": 555657,
      "author_name": "rilesdg3",
      "author_url": "",
      "post_date": "06/19/2019 08:38:56",
      "content": "<p>First two lines in train.csv</p>\n\n<p>id   molecule_name   atom_index_0   atom_index_1    type scalar_coupling_constant</p>\n\n<p>0   dsgdb9nsd_000001    1   0   1JHC    84.8076 </p>\n\n<p><strong>atom_index_0 = 1</strong>  corresponds to line 1 of the XYZ coordinates for H in the structures file for molecule dsgdb9nsd_000001, so H 0.0021504160 -0.0060313176 0.0019761204</p>\n\n<p><strong>atom_index_1 = 0</strong> corresponds to line 0 of the XYZ coordinates for C in the structures file for molecule dsgdb9nsd_000001, so C -0.0126981359 1.0858041578 0.0080009958</p>\n\n<p>from Structures for molecule dsgdb9nsd_000001\n5</p>\n\n<p><strong>C -0.0126981359 1.0858041578 0.0080009958</strong>\n*<em>H 0.0021504160 -0.0060313176 0.0019761204</em>*\nH 1.0117308433 1.4637511618 0.0002765748\nH -0.5408150690 1.4475266138 -0.8766437152\nH -0.5238136345 1.4379326443 0.9063972942</p>\n\n<p>were the bold lines correspond the respective atom_index_ value</p>",
      "votes": null,
      "replies": []
    }
  ],
  "raw_markdown_by_id": {
    "548933": "So\n\n(e.g., C and H), the coupling type (e.g., 2JHC\n\nAre these indexes C=0 and H=1 \n\nor C = 4 and H=3?\n\nI am confused. Why is english so implicit.",
    "549042": "The letters C and H refer to the atom types involved in the coupling. So 2JHC means there is a coupling (J) between a hydrogen (H) and a carbon (C) atom, and that the coupling is over 2 bonds.",
    "549092": "It is an index of atom per molecule. \nIt would help if you see 'structures.csv'.",
    "555657": "First two lines in train.csv\n\nid\t molecule_name\t atom_index_0\tatom_index_1\ttype scalar_coupling_constant\n\n0\tdsgdb9nsd_000001\t1\t0\t1JHC\t84.8076 \n\n**atom_index_0 = 1**  corresponds to line 1 of the XYZ coordinates for H in the structures file for molecule dsgdb9nsd_000001, so H 0.0021504160 -0.0060313176 0.0019761204\n\n**atom_index_1 = 0** corresponds to line 0 of the XYZ coordinates for C in the structures file for molecule dsgdb9nsd_000001, so C -0.0126981359 1.0858041578 0.0080009958\n\nfrom Structures for molecule dsgdb9nsd_000001\n5\n\n**C -0.0126981359 1.0858041578 0.0080009958**\n**H 0.0021504160 -0.0060313176 0.0019761204**\nH 1.0117308433 1.4637511618 0.0002765748\nH -0.5408150690 1.4475266138 -0.8766437152\nH -0.5238136345 1.4379326443 0.9063972942\n\nwere the bold lines correspond the respective atom_index_ value"
  },
  "source": "meta"
}