{
  "id": 493498,
  "title": "Question for the organisers regarding SMILES generation",
  "url": "/competitions/leash-BELKA/discussion/493498",
  "author_name": "",
  "post_date": "2024-04-13T18:04:38.516774800Z",
  "votes": 7,
  "comment_count": 2,
  "views": 0,
  "content": "<p>Do these data use canonical or non-canonical SMILES?</p>\n<p>And if the former, what algorithm was employed? This may be required for accurate reconstruction of graph-based molecular predictions. Many thanks for any assistance.</p>",
  "messages": [
    {
      "id": "2750528",
      "postDate": "04/13/2024 18:04:38",
      "content": "<p>Do these data use canonical or non-canonical SMILES?</p>\n<p>And if the former, what algorithm was employed? This may be required for accurate reconstruction of graph-based molecular predictions. Many thanks for any assistance.</p>",
      "rawMarkdown": "Do these data use canonical or non-canonical SMILES?\n\nAnd if the former, what algorithm was employed? This may be required for accurate reconstruction of graph-based molecular predictions. Many thanks for any assistance.",
      "votes": null
    },
    {
      "id": "2750865",
      "postDate": "04/13/2024 21:36:57",
      "content": "<p>I cannot guarantee that the smiles are canonical. They were just produced with rdkit: <code>Chem.MolFromSmiles(smiles)</code></p>",
      "rawMarkdown": "I cannot guarantee that the smiles are canonical. They were just produced with rdkit: `Chem.MolFromSmiles(smiles)`",
      "votes": null
    },
    {
      "id": "2750885",
      "postDate": "04/13/2024 21:59:05",
      "content": "<p>Good news is, unless some defaults were changed, I believe this produces canonical SMILES.</p>",
      "rawMarkdown": "Good news is, unless some defaults were changed, I believe this produces canonical SMILES.",
      "votes": null
    }
  ],
  "comments": [
    {
      "id": 2750865,
      "author_name": "andrewdblevins",
      "author_url": "",
      "post_date": "04/13/2024 21:36:57",
      "content": "<p>I cannot guarantee that the smiles are canonical. They were just produced with rdkit: <code>Chem.MolFromSmiles(smiles)</code></p>",
      "votes": null,
      "replies": [
        {
          "id": 2750885,
          "author_name": "chemdatafarmer",
          "author_url": "",
          "post_date": "04/13/2024 21:59:05",
          "content": "<p>Good news is, unless some defaults were changed, I believe this produces canonical SMILES.</p>",
          "votes": null,
          "replies": []
        }
      ]
    }
  ],
  "raw_markdown_by_id": {
    "2750528": "Do these data use canonical or non-canonical SMILES?\n\nAnd if the former, what algorithm was employed? This may be required for accurate reconstruction of graph-based molecular predictions. Many thanks for any assistance.",
    "2750865": "I cannot guarantee that the smiles are canonical. They were just produced with rdkit: `Chem.MolFromSmiles(smiles)`",
    "2750885": "Good news is, unless some defaults were changed, I believe this produces canonical SMILES."
  },
  "source": "meta"
}