tessl install tessl/pypi-rdkit@2024.9.0Platform 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%
{
"context": "This criteria evaluates how well the engineer uses RDKit's core functionality for 3D conformer generation from SMILES strings. It focuses on proper usage of RDKit's molecular parsing and conformer embedding capabilities.",
"type": "weighted_checklist",
"checklist": [
{
"name": "SMILES parsing",
"description": "Uses Chem.MolFromSmiles() to parse SMILES strings into molecule objects",
"max_score": 20
},
{
"name": "Conformer embedding",
"description": "Uses AllChem.EmbedMolecule() to generate a single 3D conformer with distance geometry",
"max_score": 30
},
{
"name": "Invalid input handling",
"description": "Checks for None returned by MolFromSmiles() and handles failed conformer generation (when EmbedMolecule() returns -1)",
"max_score": 20
},
{
"name": "Stereochemistry preservation",
"description": "Uses appropriate parameters in EmbedMolecule() to preserve stereochemistry from input SMILES (e.g., useRandomCoords=False or similar chirality handling)",
"max_score": 15
},
{
"name": "Module imports",
"description": "Correctly imports necessary RDKit modules (rdkit.Chem and rdkit.Chem.AllChem)",
"max_score": 15
}
]
}