public void TestPyrrole_Silent()
{
var smiles = "c2ccc3n([H])c1ccccc1c3(c2)";
var sp = new SmilesParser(builder, false);
var molecule = sp.ParseSmiles(smiles);
AtomContainerManipulator.SetSingleOrDoubleFlags(molecule);
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(molecule);
molecule = dbst.FixAromaticBondOrders(molecule);
Assert.IsNotNull(molecule);
molecule = (IAtomContainer)AtomContainerManipulator.RemoveHydrogens(molecule);
int doubleBondCount = 0;
for (int i = 0; i < molecule.Bonds.Count; i++)
{
IBond bond = molecule.Bonds[i];
Assert.IsTrue(bond.IsAromatic);
if (bond.Order == BondOrder.Double)
{
doubleBondCount++;
}
}
Assert.AreEqual(6, doubleBondCount);
}
static void Main()
{
{
IAtomContainer container = null;
IAtom atom1 = null;
IAtom atom2 = null;
#region 1
AtomContainerManipulator.ReplaceAtomByAtom(container, atom1, atom2);
#endregion
}
#region SetSingleOrDoubleFlags
SmilesParser parser = new SmilesParser(ChemObjectBuilder.Instance, false);
IAtomContainer biphenyl = parser.ParseSmiles("c1cccc(c1)c1ccccc1");
AtomContainerManipulator.SetSingleOrDoubleFlags(biphenyl);
#endregion
}
