findListOfCompoundsJSN method

Implementation

Future findListOfCompoundsJSN(String applicationDescription) async {
  try {
    // Step 1: Get relevant SMILES patterns from AI
    final smilesList = await getRelevantSmiles(applicationDescription);

    // Step 2: Search PubChem for each SMILES pattern
    final Set<int> uniqueCids = {};
    for (String smiles in smilesList) {
      try {
        final cids = await getSubstructureCids(smiles);
        uniqueCids.addAll(cids.take(maxResultsPerSmiles));
      } catch (e) {
        // Optionally handle or log errors from getSubstructureCids
        print('Error fetching CIDs for SMILES $smiles: $e');
      }
    }

    if (uniqueCids.isEmpty) {
      return jsonEncode({
        'query_smiles': smilesList,
        'results': [],
        'message': 'No compounds found for the generated SMILES patterns.'
      });
    }

    // Step 3: Fetch properties for collected CIDs
    final List<Map<String, dynamic>> compoundPropertiesList = [];
    for (int cid in uniqueCids.take(10)) {
      // Limiting to top 10 unique CIDs
      try {
        compoundPropertiesList.add(await getCompoundProperties(cid));
      } catch (e) {
        // Include error information for specific CIDs in the JSON response
        compoundPropertiesList.add({
          'cid': cid,
          'error': 'Failed to fetch properties: ${e.toString()}'
        });
      }
    }

    // Prepare the data for JSON encoding
    final Map<String, dynamic> jsonData = {
      'query_application_description': applicationDescription,
      'generated_smiles_patterns': smilesList,
      'retrieved_compounds': compoundPropertiesList
    };

    return jsonEncode(jsonData);
  } catch (e) {
    // Return a JSON formatted error message
    return jsonEncode(
        {'error': 'An overall error occurred: ${e.toString()}'});
  }
}