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);
}
public static void ExportMolecule(this AnalysisViewModel viewModel, string path) => Mol2Exporter.Export(viewModel.Parent.Macrocycle, path + "_molecule.mol2");
public static void ExportCycle(this AnalysisViewModel viewModel, string path) => Mol2Exporter.Export(new Molecule(viewModel.Analysis.Atoms), path + "_cycle.mol2");