validate_smiles
Validate SMILES strings and extract molecular properties using RDKit to ensure chemical structure accuracy for computational chemistry workflows.
Instructions
Validate a SMILES string and return basic molecular properties.
Args: smiles: SMILES string to validate
Uses RDKit to validate SMILES and extract basic properties.
Returns: Dictionary with validation status and properties if valid
Examples: result = validate_smiles("CC(=O)O") # Returns: { # "valid": True, # "canonical_smiles": "CC(=O)O", # "molecular_formula": "C2H4O2", # "molecular_weight": 60.05 # }
Input Schema
TableJSON Schema
| Name | Required | Description | Default |
|---|---|---|---|
| smiles | Yes | SMILES string to validate |