simulateCarbonNmr static method

Future<Map<String, dynamic>> simulateCarbonNmr(
  1. String smiles
)

Simulates a 13C NMR spectrum based on a SMILES structure

Implementation

static Future<Map<String, dynamic>> simulateCarbonNmr(String smiles) async {
  if (!isSmilesValid(smiles)) {
    return {'error': 'Invalid SMILES structure'};
  }

  try {
    // Get molecule details to help with prediction
    final molDetails = await getSmilesDetails(smiles);

    // Parse the SMILES to extract structural information
    final molStructure = parseSmiles(smiles);

    // Predict carbon NMR peaks
    final peaks = await _predictCarbonNmrPeaks(smiles, molStructure, molDetails);

    return {
      'peaks': peaks,
      'summary': 'Carbon-13 NMR prediction for ${molDetails['iupacName'] ?? smiles}',
    };
  } catch (e) {
    return {'error': 'Failed to simulate 13C NMR spectrum: $e'};
  }
}