public void UnlabelledHydrogens()
{
IAtomContainer container = CDK.SmilesParser
.ParseSmiles("[H]C([H])([H])[H]");
Assert.IsTrue(Compares.AreEqual(new long[] { 2, 1, 3, 4, 5 }, InChINumbersTools.GetUSmilesNumbers(container)));
}
public void Bug1370()
{
IAtomContainer container = CDK.SmilesParser
.ParseSmiles("O=[Bi]Cl");
Assert.IsTrue(Compares.AreEqual(new long[] { 3, 1, 2 }, InChINumbersTools.GetUSmilesNumbers(container)));
}
public void Protons()
{
IAtomContainer container = CDK.SmilesParser
.ParseSmiles("[H+].[H+].F[Si-2](F)(F)(F)(F)F");
Assert.IsTrue(Compares.AreDeepEqual(new long[] { 8, 9, 1, 7, 2, 3, 4, 5, 6 }, InChINumbersTools.GetUSmilesNumbers(container)));
}
public void FavorCarbonyl()
{
IAtomContainer container = CDK.SmilesParser.ParseSmiles("P([O-])=O");
Assert.IsTrue(Compares.AreEqual(new long[] { 3, 2, 1 }, InChINumbersTools.GetUSmilesNumbers(container)));
}