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tessl
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pypipkg:pypi/rdkit@2024.9.x
tile.json

tessl/pypi-rdkit

tessl install tessl/pypi-rdkit@2024.9.0

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

Agent Success

Agent success rate when using this tile

89%

Improvement

Agent success rate improvement when using this tile compared to baseline

1.01x

Baseline

Agent success rate without this tile

88%

rubric.jsonevals/scenario-2/

{
  "context": "This criteria evaluates the engineer's ability to use RDKit's molecular weight calculation capabilities, specifically focusing on the proper usage of SMILES parsing functions and molecular weight descriptor functions (both standard and exact). The evaluation assesses correct API usage for single molecule analysis, batch processing, and filtering operations.",
  "type": "weighted_checklist",
  "checklist": [
    {
      "name": "SMILES Parsing",
      "description": "Uses rdkit.Chem.MolFromSmiles() to parse SMILES strings into molecule objects. Should handle invalid SMILES by checking if the returned molecule is None.",
      "max_score": 20
    },
    {
      "name": "Standard Weight Calculation",
      "description": "Uses rdkit.Chem.Descriptors.MolWt() or Descriptors.MolWt() to calculate standard molecular weight. Correctly applies this function to molecule objects (not SMILES strings).",
      "max_score": 25
    },
    {
      "name": "Exact Weight Calculation",
      "description": "Uses rdkit.Chem.Descriptors.ExactMolWt() or Descriptors.ExactMolWt() to calculate exact molecular weight considering isotopes. Correctly applies this function to molecule objects.",
      "max_score": 25
    },
    {
      "name": "Batch Processing",
      "description": "Correctly implements analyze_molecules() by iterating through the list of SMILES strings and applying molecular weight calculations to each. Returns properly structured data with all required fields (smiles, molecular_weight, exact_molecular_weight).",
      "max_score": 15
    },
    {
      "name": "Weight-based Filtering",
      "description": "Correctly implements filter_by_weight() by calculating molecular weights and filtering molecules based on min_weight and max_weight thresholds. Uses appropriate comparison operators for range checking.",
      "max_score": 15
    }
  ]
}