getCompoundProperties method

Implementation

Future<Map<String, dynamic>> getCompoundProperties(int cid) async {
  final url = Uri.parse('$chempubBaseUrl/compound/cid/$cid/JSON');
  final response = await http.get(url);

  if (response.statusCode != 200) {
    throw Exception('Failed to fetch properties for CID $cid');
  }

  final data = jsonDecode(response.body);
  final properties = data['PC_Compounds'][0]['props'];
  final name = _findProperty(properties, 'IUPAC Name') ?? 'Unnamed compound';
  final formula = _findProperty(properties, 'Molecular Formula') ?? 'N/A';
  final weight = _findProperty(properties, 'Molecular Weight') ?? 'N/A';
  final smiles = _findProperty(properties, 'Canonical SMILES') ?? 'N/A';
  final hbDonor =
      _findivalPropertybylabel(properties, 'Hydrogen Bond Donor', 'Count') ??
          'N/A';
  final hbAcceptor = _findivalPropertybylabel(
          properties, 'Hydrogen Bond Acceptor', 'Count') ??
      'N/A';
  final tpsa = _findfvalPropertybylabel(
          properties, 'Polar Surface Area', 'Topological') ??
      'N/A';
  final complexity =
      _findfvalPropertybylabelonly(properties, 'Compound Complexity') ??
          'N/A';
  final charge = _findProperty(properties, 'Charge') ?? 'N/A';
  final title = _findProperty(properties, 'Title') ?? 'N/A';
  final xlogp =
      _findfvalPropertybylabel(properties, 'XLogP3', 'Log P') ?? 'N/A';

  return {
    'cid': cid,
    'name': name,
    'formula': formula,
    'weight': weight,
    'SMILES': smiles,
    'Hydrogen Bond Donor': hbDonor,
    'Hydrogen Bond Acceptor': hbAcceptor,
    'TPSA': tpsa,
    'Complexity': complexity,
    'charge	': charge,
    'Title': title,
    'XLogP': xlogp,
  };
}