public void TestSplit()
{
var mol = smilesParser.ParseSmiles("C1CC1C2CCC2");
SpanningTree st = new SpanningTree(mol);
IRingSet rings = st.GetAllRings();
IBond splitBond = null;
for (int i = 0; i < mol.Bonds.Count; i++)
{
if (rings.GetRings(mol.Bonds[i]).Count() == 0)
{
splitBond = mol.Bonds[i];
break;
}
}
var frags = FragmentUtils.SplitMolecule(mol, splitBond);
SmilesGenerator sg = new SmilesGenerator();
var uniqueFrags = new HashSet <string>();
foreach (var frag in frags)
{
uniqueFrags.Add(sg.Create(frag));
}
Assert.AreEqual(2, uniqueFrags.Count);
// You can put the fragments back together with a ring closure and dot
// [CH]12CC1.[CH]12CCC1
Assert.IsTrue(uniqueFrags.IsSupersetOf(new[] { "[CH]1CC1", "[CH]1CCC1" }));
}
private static List <IBond> GetSplitableBonds(IAtomContainer atomContainer)
{
// do ring detection
var spanningTree = new SpanningTree(atomContainer);
var allRings = spanningTree.GetAllRings();
// find the splitable bonds
List <IBond> splitableBonds = new List <IBond>();
foreach (var bond in atomContainer.Bonds)
{
bool isInRing = false;
bool isTerminal = false;
// lets see if it's in a ring
var rings = allRings.GetRings(bond);
if (rings.Any())
{
isInRing = true;
}
// lets see if it is a terminal bond
foreach (var atom in bond.Atoms)
{
if (atomContainer.GetConnectedBonds(atom).Count() == 1)
{
isTerminal = true;
break;
}
}
if (!(isInRing || isTerminal))
{
splitableBonds.Add(bond);
}
}
return(splitableBonds);
}