getExperimentalData static method

Implementation

static Future<Map<String, dynamic>> getExperimentalData(String smiles) async {
  try {
    // Convert SMILES to PubChem CID
    final molDetails = await getSmilesDetails(smiles);
    final cid = molDetails['cid'];

    if (cid == null) {
      return {'error': 'Could not find compound in PubChem'};
    }

    // Try to fetch experimental spectra
    final url = Uri.parse('$chempubBaseUrl/compound/cid/$cid/JSON?heading=Spectral Information');

    final response = await http.get(url);
    if (response.statusCode != 200) {
      return {'message': 'No experimental spectral data available'};
    }

    final data = jsonDecode(response.body);

    // Process and extract spectral data if available
    // This would depend on the specific structure of PubChem's response

    return {
      'hasExperimentalData': true,
      'cid': cid,
      'data': data,
    };
  } catch (e) {
    return {'error': 'Failed to retrieve experimental data: $e'};
  }
}