{
  "id": 93770,
  "title": "It will be more beneficial if we have additional structure information",
  "url": "/competitions/champs-scalar-coupling/discussion/93770",
  "author_name": "",
  "post_date": "2019-05-29T22:01:18.053683500Z",
  "votes": 1,
  "comment_count": 1,
  "views": 0,
  "content": "<p>Now we are only provided with distances between each atom, but we do not know which atom is connected which atom. I believe if this kind of structural information is provided, we could have a better and more reasonable model.</p>",
  "messages": [
    {
      "id": "539310",
      "postDate": "05/29/2019 22:01:18",
      "content": "<p>Now we are only provided with distances between each atom, but we do not know which atom is connected which atom. I believe if this kind of structural information is provided, we could have a better and more reasonable model.</p>",
      "rawMarkdown": "Now we are only provided with distances between each atom, but we do not know which atom is connected which atom. I believe if this kind of structural information is provided, we could have a better and more reasonable model.",
      "votes": null
    },
    {
      "id": "539449",
      "postDate": "05/30/2019 03:52:06",
      "content": "<p>Bond information can be derived from the XYZ files in several different ways. First, to clarify, we are not given the distances of the atoms from eachother but rather their position in 3D space. Most molecular visualization software is able to deduce what bonds exist through a nearest neighbors approach + some logic about atomic valence.</p>\n\n<p>If you are lazy like me, you can probably just use some conversion tool (like openbabel) to get this bond information for you. For example if you convert the xyz file to a mol2 format, the new file will contain bond information after the atom coordinates.</p>",
      "rawMarkdown": "Bond information can be derived from the XYZ files in several different ways. First, to clarify, we are not given the distances of the atoms from eachother but rather their position in 3D space. Most molecular visualization software is able to deduce what bonds exist through a nearest neighbors approach + some logic about atomic valence.\n\nIf you are lazy like me, you can probably just use some conversion tool (like openbabel) to get this bond information for you. For example if you convert the xyz file to a mol2 format, the new file will contain bond information after the atom coordinates.",
      "votes": null
    }
  ],
  "comments": [
    {
      "id": 539449,
      "author_name": "matthewmasters",
      "author_url": "",
      "post_date": "05/30/2019 03:52:06",
      "content": "<p>Bond information can be derived from the XYZ files in several different ways. First, to clarify, we are not given the distances of the atoms from eachother but rather their position in 3D space. Most molecular visualization software is able to deduce what bonds exist through a nearest neighbors approach + some logic about atomic valence.</p>\n\n<p>If you are lazy like me, you can probably just use some conversion tool (like openbabel) to get this bond information for you. For example if you convert the xyz file to a mol2 format, the new file will contain bond information after the atom coordinates.</p>",
      "votes": null,
      "replies": []
    }
  ],
  "raw_markdown_by_id": {
    "539310": "Now we are only provided with distances between each atom, but we do not know which atom is connected which atom. I believe if this kind of structural information is provided, we could have a better and more reasonable model.",
    "539449": "Bond information can be derived from the XYZ files in several different ways. First, to clarify, we are not given the distances of the atoms from eachother but rather their position in 3D space. Most molecular visualization software is able to deduce what bonds exist through a nearest neighbors approach + some logic about atomic valence.\n\nIf you are lazy like me, you can probably just use some conversion tool (like openbabel) to get this bond information for you. For example if you convert the xyz file to a mol2 format, the new file will contain bond information after the atom coordinates."
  },
  "source": "meta"
}