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tessl/pypi-rdkit

Platform wheels for RDKit - a comprehensive cheminformatics and machine-learning library with Python bindings

89

1.01x
Overview
Eval results
Files

rubric.jsonevals/scenario-4/

{
  "context": "This evaluation assesses how effectively the engineer uses RDKit's Morgan/Circular fingerprint functionality to solve a molecular similarity search problem. The focus is specifically on proper usage of fingerprint generation and similarity calculation APIs.",
  "type": "weighted_checklist",
  "checklist": [
    {
      "name": "Morgan fingerprint generation",
      "description": "Uses GetMorganFingerprintAsBitVect() or GetMorganFingerprint() to generate circular fingerprints for molecules. This is the core Morgan/circular fingerprint functionality.",
      "max_score": 35
    },
    {
      "name": "SMILES parsing",
      "description": "Uses MolFromSmiles() to parse SMILES strings into Mol objects before processing. This is required for all RDKit operations.",
      "max_score": 20
    },
    {
      "name": "Radius parameter",
      "description": "Correctly uses the radius parameter in GetMorganFingerprintAsBitVect() to control the fingerprint's circular neighborhood size (ECFP equivalent)",
      "max_score": 15
    },
    {
      "name": "Fingerprint bit length",
      "description": "Correctly uses the nBits parameter in GetMorganFingerprintAsBitVect() to set the fingerprint bit vector length",
      "max_score": 10
    },
    {
      "name": "Similarity calculation",
      "description": "Uses TanimotoSimilarity(), DiceSimilarity(), or another DataStructs similarity function to compare fingerprints, properly passing two fingerprint objects",
      "max_score": 20
    }
  ]
}

Install with Tessl CLI

npx tessl i tessl/pypi-rdkit

tile.json