simulateMassSpectrum static method

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

Simulates a mass spectrum based on a SMILES structure

Implementation

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

  try {
    // Get molecule details
    final molDetails = await getSmilesDetails(smiles);

    // Calculate molecular weight
    final molecularWeight = molDetails['molecularWeight'] ?? 0.0;

    // Predict fragmentation patterns
    final fragments = await _predictMassFragments(smiles, molDetails);

    return {
      'molecularIon': molecularWeight,
      'fragments': fragments,
      'summary': 'Predicted mass spectrum for ${molDetails['iupacName'] ?? smiles}',
    };
  } catch (e) {
    return {'error': 'Failed to simulate mass spectrum: $e'};
  }
}