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);
}
Molecule copy = molecule.Copy();
copy.SplitIntoChildren();
// If copy now contains (child) molecules, replace original
if (copy.Molecules.Count > 1)
{
molecule = copy;
}
//Ensure we add the molecule after it's populated
model.AddMolecule(molecule);
molecule.Parent = model;
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;
}
}
model.Relabel(true);
model.Refresh();
}
}
return(model);
}
public string Export(Model model)
{
string result;
double average = model.MeanBondLength;
if (average < 1.53 || average > 1.55)
{
// MDL Standard bond length is 1.54 Angstoms (Å)
// Should have already been 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.Values)
{
List <Atom> atoms = mol.Atoms.Values.ToList();
List <Bond> bonds = mol.Bonds.ToList();
List <TextualProperty> names = mol.Names.ToList();
List <TextualProperty> formulas = mol.Formulas.ToList();
if (mol.Molecules.Any())
{
foreach (var child in mol.Molecules.Values)
{
GatherChildren(child, atoms, bonds, names, formulas);
}
}
CtabProcessor pct = new CtabProcessor();
pct.ExportToStream(atoms, bonds, writer);
DataProcessor dp = new DataProcessor(_propertyTypes);
dp.ExportToStream(names, formulas, writer);
}
writer.Flush();
}
result = Encoding.ASCII.GetString(stream.ToArray());
return(result);
// Local Function
void GatherChildren(Molecule molecule, List <Atom> atoms, List <Bond> bonds,
List <TextualProperty> names,
List <TextualProperty> formulas)
{
atoms.AddRange(molecule.Atoms.Values.ToList());
bonds.AddRange(molecule.Bonds.ToList());
names.AddRange(molecule.Names.ToList());
formulas.AddRange(molecule.Formulas.ToList());
foreach (var child in molecule.Molecules.Values)
{
GatherChildren(child, atoms, bonds, names, formulas);
}
}
}
