{
  "schemaVersion": 1,
  "slug": "datamol",
  "name": "datamol",
  "description": "Cheminformatics with datamol, a Pythonic layer over RDKit with sensible defaults — SMILES parsing and standardization, descriptors, fingerprints, clustering, 3D conformers, and parallel processing.",
  "category": "analysis",
  "version": "1.2.0",
  "author": "K-Dense Inc. (adapted by Heureka Labs)",
  "license": "MIT",
  "attribution": "https://github.com/K-Dense-AI/scientific-agent-skills",
  "tags": [
    "cheminformatics",
    "rdkit",
    "smiles",
    "descriptors",
    "fingerprints"
  ],
  "updatedAt": "2026-08-26T11:33:25-04:00",
  "source": {
    "repo": "heurekalabsco/heurekaskills",
    "commit": "6bc57243f56e10da0507a49e08a5e90d4b3f3cd4",
    "path": "skills/datamol"
  },
  "checksum": "sha256:47224784d6448dde1394c88ff4aaa004d6663dc6237c6d2a3d44fbc2c0f52972",
  "signals": null,
  "files": [
    {
      "path": "SKILL.md",
      "url": "https://heurekaskills.com/datamol/files/SKILL.md",
      "size": 16833,
      "sha256": "ce8177ea4bdf6332c22a7d4790c6c214b529efb9acae3656140fdcfad2dba966"
    },
    {
      "path": "references/conformers_module.md",
      "url": "https://heurekaskills.com/datamol/files/references/conformers_module.md",
      "size": 5535,
      "sha256": "5daaea9b8d19dc174fe9ee2522110d024ed5f43bba8dc4263b7883877bdb47cf"
    },
    {
      "path": "references/core_api.md",
      "url": "https://heurekaskills.com/datamol/files/references/core_api.md",
      "size": 4881,
      "sha256": "82b601aa22a6b4f4b1d0d586bba540b202bfbd2acb65fafee80fb7876c372c64"
    },
    {
      "path": "references/core_workflows.md",
      "url": "https://heurekaskills.com/datamol/files/references/core_workflows.md",
      "size": 13461,
      "sha256": "7a9e950819e6f25db7d2332e44714033747be5513ae8968993a7873a3e38d122"
    },
    {
      "path": "references/descriptors_viz.md",
      "url": "https://heurekaskills.com/datamol/files/references/descriptors_viz.md",
      "size": 7896,
      "sha256": "f3ce5d1b73a3f184e2a2f00c2c288bd910c315a71f70d09be1aaf469402ecdd4"
    },
    {
      "path": "references/fragments_scaffolds.md",
      "url": "https://heurekaskills.com/datamol/files/references/fragments_scaffolds.md",
      "size": 5808,
      "sha256": "9e9c9e2db781792f117fb72d1d819d71b7ab476ca2d5572e7732f5f59a28828b"
    },
    {
      "path": "references/io_module.md",
      "url": "https://heurekaskills.com/datamol/files/references/io_module.md",
      "size": 4812,
      "sha256": "68455850206e7de38731a59c2d88019971499006c0249833e33fa4cbd46df461"
    },
    {
      "path": "references/reactions_data.md",
      "url": "https://heurekaskills.com/datamol/files/references/reactions_data.md",
      "size": 7433,
      "sha256": "e7e1815e86a7a970439001dc6646b49863799247c92f9c443ec883b9d963a48c"
    },
    {
      "path": "references/workflow_patterns.md",
      "url": "https://heurekaskills.com/datamol/files/references/workflow_patterns.md",
      "size": 3009,
      "sha256": "e1d244c79f66909a4b57d6c5b9232c61b8b262cf3e7230d7aefaf3c0e5af2cf7"
    }
  ]
}