public string Save()
{
var bonds = DataObject.Bonds.Where(bond => Isolation.Count(atom => bond.Atoms.Contains(atom)) == 2);
var mol = DataObject.BondDataProvider != null ? new Molecule(Isolation.ToList(), bonds) : new Molecule(Isolation.ToList());
var folder = Path.GetDirectoryName(_path);
var file = Path.GetFileNameWithoutExtension(_path);
var createdFile = folder + "/" + file + "_isolation.mol2";
Mol2Exporter.Export(mol, createdFile);
return(createdFile);
}
private void Validate()
{
foreach (var bond in Bonds3D)
{
if (Isolation.Count(atom => bond.Bond.Atoms.Contains(atom)) != 2)
{
continue;
}
bond.Color = Colors.Green;
bond.IsValid = true;
}
}