simulateProtonNmr static method

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

Simulates a 1H NMR spectrum based on a SMILES structure

Returns a map containing:

  • peaks: List of predicted peaks with chemical shift, multiplicity, and assignment
  • summary: Text summary of the key spectral features

Implementation

static Future<Map<String, dynamic>> simulateProtonNmr(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 NMR peaks based on functional groups
    final peaks = await _predictProtonNmrPeaks(smiles, molStructure, molDetails);

    // Generate a text summary of the spectrum
    final summary = _generateNmrSummary(peaks, molDetails);

    return {
      'peaks': peaks,
      'summary': summary,
    };
  } catch (e) {
    return {'error': 'Failed to simulate NMR spectrum: $e'};
  }
}