simulateIrSpectrum static method

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

Simulates an IR spectrum based on a SMILES structure

Implementation

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

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

    // Predict IR bands based on functional groups
    final bands = await _predictIrBands(smiles, molDetails);

    return {
      'bands': bands,
      'summary': 'Predicted IR absorption bands for ${molDetails['iupacName'] ?? smiles}',
    };
  } catch (e) {
    return {'error': 'Failed to simulate IR spectrum: $e'};
  }
}