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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-7/

{
  "context": "This evaluation assesses the engineer's proficiency in using RDKit's aromaticity detection and manipulation capabilities. The focus is on correct usage of RDKit functions for counting aromatic rings, converting between aromatic and Kekule forms, and proper molecular handling.",
  "type": "weighted_checklist",
  "checklist": [
    {
      "name": "SMILES parsing",
      "description": "Uses rdkit.Chem.MolFromSmiles() to parse SMILES strings into molecule objects, with proper error handling for invalid inputs",
      "max_score": 15
    },
    {
      "name": "Aromatic ring counting",
      "description": "Uses rdkit.Chem.Descriptors.NumAromaticRings() or equivalent to count aromatic rings in molecules",
      "max_score": 20
    },
    {
      "name": "Kekule conversion",
      "description": "Uses rdkit.Chem.MolToSmiles() with kekuleSmiles=True parameter to generate Kekule form SMILES with explicit single and double bonds",
      "max_score": 25
    },
    {
      "name": "Aromatic SMILES",
      "description": "Uses rdkit.Chem.MolToSmiles() with default or kekuleSmiles=False to generate aromatic form SMILES notation",
      "max_score": 20
    },
    {
      "name": "Molecule sanitization",
      "description": "Properly handles molecule sanitization (implicit in MolFromSmiles or explicit with SanitizeMol) to ensure aromaticity is correctly perceived",
      "max_score": 10
    },
    {
      "name": "Error handling",
      "description": "Correctly raises ValueError when encountering invalid SMILES strings, checking for None return from MolFromSmiles()",
      "max_score": 10
    }
  ]
}

Install with Tessl CLI

npx tessl i tessl/pypi-rdkit

tile.json