public string Export(Model model)
{
string result;
// MDL Standard bond length is 1.54 Angstoms (Å)
// Already done in Ribbon Export Button code
//model.ScaleToAverageBondLength(1.54);
MemoryStream stream = new MemoryStream();
using (StreamWriter writer = new StreamWriter(stream))
{
foreach (var mol in model.Molecules)
{
string message;
CtabProcessor pct = new CtabProcessor();
pct.ExportToStream(mol, writer, out message);
DataProcessor dp = new DataProcessor(_propertyTypes);
dp.ExportToStream(mol, writer, out message);
}
writer.Flush();
}
result = Encoding.ASCII.GetString(stream.ToArray());
return(result);
}
public Model Import(object data)
{
Model model = null;
if (data != null)
{
string dataAsString = (string)data;
if (!dataAsString.Contains("v3000") && !dataAsString.Contains("V3000"))
{
model = new Model();
LineNumber = 0;
// Convert incoming string to a stream
MemoryStream stream = new MemoryStream();
StreamWriter writer = new StreamWriter(stream);
writer.Write(dataAsString);
writer.Flush();
stream.Position = 0;
StreamReader sr = new StreamReader(stream);
Molecule molecule = null;
SdfState state = SdfState.Null;
string message = null;
while (!sr.EndOfStream)
{
switch (state)
{
case SdfState.Null:
case SdfState.EndOfData:
molecule = new Molecule();
CtabProcessor pct = new CtabProcessor();
state = pct.ImportFromStream(sr, molecule, out message);
if (state == SdfState.Error)
{
model.GeneralErrors.Add(message);
}
//Ensure we add the molecule after it's populated
model.Molecules.Add(molecule);
if (model.Molecules.Count >= 16)
{
model.GeneralErrors.Add("This file has greater than 16 structures!");
sr.ReadToEnd();
}
break;
case SdfState.EndOfCtab:
DataProcessor dp = new DataProcessor(_propertyTypes);
state = dp.ImportFromStream(sr, molecule, out message);
break;
case SdfState.Error:
// Swallow rest of stream
sr.ReadToEnd();
break;
case SdfState.Unsupported:
// Swallow rest of stream
sr.ReadToEnd();
break;
}
}
// Can't use RebuildMolecules() as it trashes the formulae and labels
//model.RebuildMolecules();
model.RefreshMolecules();
}
}
return(model);
}
