SMILES Verify
Parse a SMILES string without RDKit and compute molecular properties: molecular weight, molecular formula, heavy atom count, total atom count, valence electron count, formal charge, ring count, and degrees of unsaturation. Optionally verify computed values against expected constraints (MW, heavy atoms, valence electrons, formula). Supports organic subset atoms (C, N, O, S, P, F, Cl, Br, I), bracket atoms with charges and explicit H, aromatic notation (lowercase), and ring closures. Useful for S…
Overview
Parse a SMILES string without RDKit and compute molecular properties: molecular weight, molecular formula, heavy atom count, total atom count, valence electron count, formal charge, ring count, and degrees of unsaturation. Optionally verify computed values against expected constraints (MW, heavy atoms, valence electrons, formula). Supports organic subset atoms (C, N, O, S, P, F, Cl, Br, I), bracket atoms with charges and explicit H, aromatic notation (lowercase), and ring closures. Useful for SMILES validation, property verification, and lightweight cheminformatics without RDKit.
Schema
JSON Schema the agent (or your API call) must match.
View JSON schemaExpandCollapse
Examples (1)
Default SMILES Verify call
Public-safe example · rate-limited
Identifiers
- Catalog ID
- tu_SMILES_verify
- Tool name
- SMILES_verify
- Added
- 2026-04-30 22:47Z
- Tags
- tooluniverse