Esempio n. 1
0
        public override void EndElement(XElement element)
        {
            Debug.WriteLine($"end element: {element.ToString()}");
            switch (element.Name.LocalName)
            {
            case "identifier":
                if (tautomer != null)
                {
                    // ok, add tautomer
                    setOfMolecules.Add(tautomer);
                    chemModel.MoleculeSet = setOfMolecules;
                    chemSequence.Add(chemModel);
                }
                break;

            case "formula":
                if (tautomer != null)
                {
                    Trace.TraceInformation("Parsing <formula> chars: ", element.Value);
                    tautomer = CDK.Builder.NewAtomContainer(InChIContentProcessorTool.ProcessFormula(
                                                                setOfMolecules.Builder.NewAtomContainer(), element.Value));
                }
                else
                {
                    Trace.TraceWarning("Cannot set atom info for empty tautomer");
                }
                break;

            case "connections":
                if (tautomer != null)
                {
                    Trace.TraceInformation("Parsing <connections> chars: ", element.Value);
                    InChIContentProcessorTool.ProcessConnections(element.Value, tautomer, -1);
                }
                else
                {
                    Trace.TraceWarning("Cannot set dbond info for empty tautomer");
                }
                break;

            default:
                // skip all other elements
                break;
            }
        }
Esempio n. 2
0
 public override void EndElement(XElement element)
 {
     Debug.WriteLine($"end element: {element.ToString()}");
     if (string.Equals("identifier", element.Name.LocalName, StringComparison.Ordinal))
     {
         if (tautomer != null)
         {
             // ok, add tautomer
             setOfMolecules.Add(tautomer);
             chemModel.MoleculeSet = setOfMolecules;
             chemSequence.Add(chemModel);
         }
     }
     else if (string.Equals("formula", element.Name.LocalName, StringComparison.Ordinal))
     {
         if (tautomer != null)
         {
             Trace.TraceInformation("Parsing <formula> chars: ", element.Value);
             tautomer = new AtomContainer(InChIContentProcessorTool.ProcessFormula(
                                              setOfMolecules.Builder.NewAtomContainer(), element.Value));
         }
         else
         {
             Trace.TraceWarning("Cannot set atom info for empty tautomer");
         }
     }
     else if (string.Equals("connections", element.Name.LocalName, StringComparison.Ordinal))
     {
         if (tautomer != null)
         {
             Trace.TraceInformation("Parsing <connections> chars: ", element.Value);
             InChIContentProcessorTool.ProcessConnections(element.Value, tautomer, -1);
         }
         else
         {
             Trace.TraceWarning("Cannot set dbond info for empty tautomer");
         }
     }
     else
     {
         // skip all other elements
     }
 }