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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-9/

{
  "context": "This evaluation assesses how well the engineer uses RDKit's BRICS fragmentation capabilities to break down molecules into chemically meaningful fragments. The focus is on correct usage of SMILES parsing, BRICS decomposition, and fragment handling functions.",
  "type": "weighted_checklist",
  "checklist": [
    {
      "name": "SMILES parsing",
      "description": "Uses rdkit.Chem.MolFromSmiles() to parse the input SMILES string into a molecule object",
      "max_score": 20
    },
    {
      "name": "BRICS decomposition",
      "description": "Uses rdkit.Chem.BRICS.BRICSDecompose() to fragment the molecule into chemically meaningful pieces based on synthetic disconnection points",
      "max_score": 40
    },
    {
      "name": "Fragment conversion",
      "description": "Converts fragment objects to SMILES strings using rdkit.Chem.MolToSmiles() or equivalent methods to produce the output fragment list",
      "max_score": 20
    },
    {
      "name": "Fragment uniqueness",
      "description": "Ensures fragments are deduplicated (e.g., using set operations) so each unique structure appears only once in the output",
      "max_score": 10
    },
    {
      "name": "Error handling",
      "description": "Properly handles invalid SMILES input by checking if MolFromSmiles() returns None and providing appropriate error messages",
      "max_score": 10
    }
  ]
}