SMILES Verify

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.

Status

The most recent probe succeeded. Safe to call from the agent today.

Last probed

1d ago

Last success

1d ago

Last latency

105ms

Schema

JSON Schema the agent (or your API call) must match.

{
  "properties": {
    "expected_formula": {
      "description": "Optional expected molecular formula string to verify against (e.g., 'C6H6')",
      "type": "string"
    },
    "expected_heavy_atoms": {
      "description": "Optional expected heavy atom count to verify against",
      "type": "integer"
    },
    "expected_mw": {
      "description": "Optional expected molecular weight to verify against (tolerance +/- 0.5 Da)",
      "type": "number"
    },
    "expected_valence_electrons": {
      "description": "Optional expected total valence electron count to verify against",
      "type": "integer"
    },
    "smiles": {
      "description": "SMILES string to parse and verify (e.g., 'c1ccccc1' for benzene, 'CC(=O)O' for acetic acid)",
      "type": "string"
    }
  },
  "required": [
    "smiles"
  ],
  "type": "object"
}

Examples (1)

{
  "expected_heavy_atoms": 1,
  "expected_mw": 1,
  "expected_valence_electrons": 1,
  "smiles": "CC(=O)Oc1ccccc1C(=O)O"
}

Identifiers

Catalog ID

tu_SMILES_verify

Tool name

SMILES_verify

Added

2026-04-30 22:47Z

Tags

tooluniverse