{
  "id": 223457,
  "title": "[Paper]: About InChI chemical structure",
  "url": "/competitions/bms-molecular-translation/discussion/223457",
  "author_name": "",
  "post_date": "2021-03-03T23:14:05.960206300Z",
  "votes": 9,
  "comment_count": 2,
  "views": 0,
  "content": "<p>\"InChI, the IUPAC International Chemical Identifier\"<br>\n\"This paper documents the design, layout and algorithms of the IUPAC International Chemical Identifier, InChI.\"<br>\n<a href=\"https://jcheminf.biomedcentral.com/articles/10.1186/s13321-015-0068-4\" target=\"_blank\">https://jcheminf.biomedcentral.com/articles/10.1186/s13321-015-0068-4</a></p>",
  "messages": [
    {
      "id": "1225779",
      "postDate": "03/03/2021 23:14:05",
      "content": "<p>\"InChI, the IUPAC International Chemical Identifier\"<br>\n\"This paper documents the design, layout and algorithms of the IUPAC International Chemical Identifier, InChI.\"<br>\n<a href=\"https://jcheminf.biomedcentral.com/articles/10.1186/s13321-015-0068-4\" target=\"_blank\">https://jcheminf.biomedcentral.com/articles/10.1186/s13321-015-0068-4</a></p>",
      "rawMarkdown": "\"InChI, the IUPAC International Chemical Identifier\"\n\"This paper documents the design, layout and algorithms of the IUPAC International Chemical Identifier, InChI.\"\nhttps://jcheminf.biomedcentral.com/articles/10.1186/s13321-015-0068-4",
      "votes": null
    },
    {
      "id": "1230325",
      "postDate": "03/08/2021 02:58:34",
      "content": "<p><a href=\"https://www.kaggle.com/siero5335\" target=\"_blank\">@siero5335</a> Thank you for sharing this paper . I found it extremely useful to understand the design goal , InChI model of chemical structure , heirarchial layer and more.</p>\n<p>There were also few discussion forums where some of them asked for the scope and why InChI was used instead of SMILES . I believe this paper will help them understand the context better </p>",
      "rawMarkdown": "siero5335 Thank you for sharing this paper . I found it extremely useful to understand the design goal , InChI model of chemical structure , heirarchial layer and more.\n\nThere were also few discussion forums where some of them asked for the scope and why InChI was used instead of SMILES . I believe this paper will help them understand the context better",
      "votes": null
    },
    {
      "id": "1239247",
      "postDate": "03/15/2021 15:01:17",
      "content": "<p>Thank you for the good information. <br>\nDo you know how to use \"InChI Software\" API from Python ?<br>\nIn the paper, \"InChI Software\" seems to make 3D or 2D molecule structure data to InChI (Figure 9), and the software has API (<a href=\"https://www.inchi-trust.org/download/104/InChI_API_Reference.pdf)\" target=\"_blank\">https://www.inchi-trust.org/download/104/InChI_API_Reference.pdf)</a>. If we can use the API, it will be good tool for us.</p>",
      "rawMarkdown": "Thank you for the good information. \nDo you know how to use \"InChI Software\" API from Python ?\nIn the paper, \"InChI Software\" seems to make 3D or 2D molecule structure data to InChI (Figure 9), and the software has API (https://www.inchi-trust.org/download/104/InChI_API_Reference.pdf). If we can use the API, it will be good tool for us.",
      "votes": null
    }
  ],
  "comments": [
    {
      "id": 1230325,
      "author_name": "usharengaraju",
      "author_url": "",
      "post_date": "03/08/2021 02:58:34",
      "content": "<p><a href=\"https://www.kaggle.com/siero5335\" target=\"_blank\">@siero5335</a> Thank you for sharing this paper . I found it extremely useful to understand the design goal , InChI model of chemical structure , heirarchial layer and more.</p>\n<p>There were also few discussion forums where some of them asked for the scope and why InChI was used instead of SMILES . I believe this paper will help them understand the context better </p>",
      "votes": null,
      "replies": []
    },
    {
      "id": 1239247,
      "author_name": "kevin20181209",
      "author_url": "",
      "post_date": "03/15/2021 15:01:17",
      "content": "<p>Thank you for the good information. <br>\nDo you know how to use \"InChI Software\" API from Python ?<br>\nIn the paper, \"InChI Software\" seems to make 3D or 2D molecule structure data to InChI (Figure 9), and the software has API (<a href=\"https://www.inchi-trust.org/download/104/InChI_API_Reference.pdf)\" target=\"_blank\">https://www.inchi-trust.org/download/104/InChI_API_Reference.pdf)</a>. If we can use the API, it will be good tool for us.</p>",
      "votes": null,
      "replies": []
    }
  ],
  "raw_markdown_by_id": {
    "1225779": "\"InChI, the IUPAC International Chemical Identifier\"\n\"This paper documents the design, layout and algorithms of the IUPAC International Chemical Identifier, InChI.\"\nhttps://jcheminf.biomedcentral.com/articles/10.1186/s13321-015-0068-4",
    "1230325": "siero5335 Thank you for sharing this paper . I found it extremely useful to understand the design goal , InChI model of chemical structure , heirarchial layer and more.\n\nThere were also few discussion forums where some of them asked for the scope and why InChI was used instead of SMILES . I believe this paper will help them understand the context better",
    "1239247": "Thank you for the good information. \nDo you know how to use \"InChI Software\" API from Python ?\nIn the paper, \"InChI Software\" seems to make 3D or 2D molecule structure data to InChI (Figure 9), and the software has API (https://www.inchi-trust.org/download/104/InChI_API_Reference.pdf). If we can use the API, it will be good tool for us."
  },
  "source": "meta"
}