chemical-property-lookup

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---

name: chemical-property-lookup

description: Compute RDKit-driven molecular properties (MW, logP, TPSA, QED, Lipinski) for a SMILES string to support downstream drug discovery tools.

allowed-tools:

• read_file
• run_shell_command

---

At-a-Glance

• description (10-20 chars): RDKit stats
• keywords: SMILES, RDKit, Lipinski, QED, ADMET
• measurable_outcome: Return a validated property summary (JSON + Lipinski verdict) for each SMILES within 60 seconds of request.

Workflow

1. Validate SMILES input; raise explicit errors for invalid syntax.
2. Call helpers from molecular_tools.py (summarize_properties, check_lipinski, etc.).
3. Report MW, logP, TPSA, HBD/HBA, QED, and Lipinski pass/fail with violations.
4. Surface any calculation warnings (e.g., aromaticity perception issues).

Guardrails

• Never infer stereochemistry; report as "not provided".
• Log invalid SMILES for manual follow-up.
• Communicate that results are screening heuristics, not definitive ADMET outcomes.

References

• README.md plus molecular_tools.py for function signatures and dependencies.

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