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