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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-2/

{
  "context": "This criteria evaluates the engineer's proficiency in using RDKit's hydrogen management capabilities, specifically the AddHs() and RemoveHs() functions for converting between implicit and explicit hydrogen representations in molecular structures.",
  "type": "weighted_checklist",
  "checklist": [
    {
      "name": "AddHs() usage",
      "description": "Uses RDKit's AddHs() function to add explicit hydrogens to molecule objects",
      "max_score": 30
    },
    {
      "name": "RemoveHs() usage",
      "description": "Uses RDKit's RemoveHs() function to remove explicit hydrogens from molecule objects",
      "max_score": 30
    },
    {
      "name": "Molecule I/O",
      "description": "Uses appropriate RDKit functions (such as MolFromSmiles() or MolToSmiles()) to work with molecule objects",
      "max_score": 15
    },
    {
      "name": "Aromatic handling",
      "description": "Implementation correctly handles aromatic compounds when adding hydrogens, ensuring proper valence and structure",
      "max_score": 10
    },
    {
      "name": "Stereochemistry preservation",
      "description": "Implementation preserves stereochemistry information when removing hydrogens, particularly at chiral centers",
      "max_score": 10
    },
    {
      "name": "Return values",
      "description": "Functions return molecule objects (not None or other types) that can be used for further RDKit operations",
      "max_score": 5
    }
  ]
}

Install with Tessl CLI

npx tessl i tessl/pypi-rdkit

tile.json