{
  "id": 443816,
  "title": "SMILES structures",
  "url": "/competitions/open-problems-single-cell-perturbations/discussion/443816",
  "author_name": "",
  "post_date": "2023-09-29T01:09:29.182618400Z",
  "votes": 1,
  "comment_count": 1,
  "views": 0,
  "content": "<p>Anyone else working on feature encoding of smiles structures?</p>",
  "messages": [
    {
      "id": "2460624",
      "postDate": "09/29/2023 01:09:29",
      "content": "<p>Anyone else working on feature encoding of smiles structures?</p>",
      "rawMarkdown": "Anyone else working on feature encoding of smiles structures?",
      "votes": null
    },
    {
      "id": "2461947",
      "postDate": "09/30/2023 01:23:52",
      "content": "<p>Hi, Yes, I think there are a lot of options, e.g. here I compute Morgan fingerprints: <a href=\"https://www.kaggle.com/code/antoninadolgorukova/op2-feature-engineering\" target=\"_blank\">https://www.kaggle.com/code/antoninadolgorukova/op2-feature-engineering</a>,</p>\n<p>stored in this dataset: <a href=\"https://www.kaggle.com/datasets/antoninadolgorukova/op2-supplementary-calcs-for-ml/data\" target=\"_blank\">https://www.kaggle.com/datasets/antoninadolgorukova/op2-supplementary-calcs-for-ml/data</a></p>\n<p>And here are chemberta embeddings for SMILES: <a href=\"https://www.kaggle.com/datasets/alekseytrepetsky/chemberta-v2-77-mtr/versions/2\" target=\"_blank\">https://www.kaggle.com/datasets/alekseytrepetsky/chemberta-v2-77-mtr/versions/2</a></p>",
      "rawMarkdown": "Hi, Yes, I think there are a lot of options, e.g. here I compute Morgan fingerprints: https://www.kaggle.com/code/antoninadolgorukova/op2-feature-engineering,\n\nstored in this dataset: https://www.kaggle.com/datasets/antoninadolgorukova/op2-supplementary-calcs-for-ml/data\n\nAnd here are chemberta embeddings for SMILES: https://www.kaggle.com/datasets/alekseytrepetsky/chemberta-v2-77-mtr/versions/2",
      "votes": null
    }
  ],
  "comments": [
    {
      "id": 2461947,
      "author_name": "antoninadolgorukova",
      "author_url": "",
      "post_date": "09/30/2023 01:23:52",
      "content": "<p>Hi, Yes, I think there are a lot of options, e.g. here I compute Morgan fingerprints: <a href=\"https://www.kaggle.com/code/antoninadolgorukova/op2-feature-engineering\" target=\"_blank\">https://www.kaggle.com/code/antoninadolgorukova/op2-feature-engineering</a>,</p>\n<p>stored in this dataset: <a href=\"https://www.kaggle.com/datasets/antoninadolgorukova/op2-supplementary-calcs-for-ml/data\" target=\"_blank\">https://www.kaggle.com/datasets/antoninadolgorukova/op2-supplementary-calcs-for-ml/data</a></p>\n<p>And here are chemberta embeddings for SMILES: <a href=\"https://www.kaggle.com/datasets/alekseytrepetsky/chemberta-v2-77-mtr/versions/2\" target=\"_blank\">https://www.kaggle.com/datasets/alekseytrepetsky/chemberta-v2-77-mtr/versions/2</a></p>",
      "votes": null,
      "replies": []
    }
  ],
  "raw_markdown_by_id": {
    "2460624": "Anyone else working on feature encoding of smiles structures?",
    "2461947": "Hi, Yes, I think there are a lot of options, e.g. here I compute Morgan fingerprints: https://www.kaggle.com/code/antoninadolgorukova/op2-feature-engineering,\n\nstored in this dataset: https://www.kaggle.com/datasets/antoninadolgorukova/op2-supplementary-calcs-for-ml/data\n\nAnd here are chemberta embeddings for SMILES: https://www.kaggle.com/datasets/alekseytrepetsky/chemberta-v2-77-mtr/versions/2"
  },
  "source": "meta"
}