Strict SMILES validation, structural comparison, and modification verification. Catches invalid LLM-generated molecules.
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LLMs frequently generate invalid SMILES or produce molecules that don't match their stated reasoning. This skill provides strict validation, structural comparison, and modification verification.
Key checks:
pip install rdkit-pypi
python scripts/validate.py --smiles "c1ccccc1"
python scripts/validate.py --original "c1ccccc1" --proposed "c1ccc(O)cc1" --check-modification "Added hydroxyl group"
python scripts/validate.py --input generated_molecules.csv --output validation_report.json
| Script | Purpose | Key Outputs |
|---|---|---|
validate.py | SMILES validation, comparison, and modification checking | JSON report with validity, similarity, scaffold match, modification verification |
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