private void listView1_MouseDoubleClick(object sender, MouseEventArgs e)
{
string directory = Environment.GetFolderPath(Environment.SpecialFolder.MyDocuments) + "\\ToxRuns\\" + this.listView1.SelectedItems[0].Text;
this.ImportDescriptors(directory + "\\StructureData\\2d_descriptors.txt");
this.ImportAssignedFragments(directory + "\\StructureData\\AssignedFragments.html");
string[] fileNames = System.IO.Directory.GetFiles(directory + "\\StructureData", "*.mol");
foreach (string filename in fileNames)
{
this.ImportMolFile(filename);
}
string[] groups = this.TestGroups(nonZeroFragments);
string[] elements = Functionalities.Elements(molecule);
Atom[][] rings = molecule.FindRings();
Atom[] phosphates = Functionalities.findPhosphate(molecule);
Atom[] chlorides = Functionalities.FindChloride(molecule);
Atom[] bromides = Functionalities.FindBromide(molecule);
Atom[] halides = Functionalities.FindHalides(molecule);
Atom[][] hetero = Functionalities.HeteroCyclic(molecule);
Atom[][] thio = Functionalities.HeteroCyclic(molecule, "S");
Atom[][] furan = Functionalities.HeteroCyclic(molecule, "O");
Atom[][] azo = Functionalities.HeteroCyclic(molecule, "N");
Atom[] branchAtoms = Functionalities.BranchAtoms(molecule);
string[] phosphs = Functionalities.PhosphorousFunctionality(molecule);
//Form2 form = new Descriptors.Form2(nonZeroFragments);
//form.Show();
}
static public Atom[][] HeteroCyclic(Molecule m)
{
//if (!cyclesFound) this.GetDFS();
Atom[][] rings = m.FindRings();
List <Atom[]> retVal = new List <Atom[]>();
foreach (Atom[] atoms in rings)
{
foreach (Atom a in atoms)
{
if (a.Element != ELEMENTS.C)
{
retVal.Add(atoms);
break;
}
}
}
return(retVal.ToArray());
}
