public void AtomStereoReordered3()
{
var mol = new QueryAtomContainer();
Assert.IsTrue(Smarts.Parse(mol, "[C@H](C)(O)CC"));
var atoms = mol.Atoms.ToArray();
Swap(atoms, 0, 1);
mol.SetAtoms(atoms);
Assert.AreEqual("C[C@@H1](O)CC", Smarts.Generate(mol));
}
public void BondStereoCisThenTransUnspecWithNbr()
{
var mol = new QueryAtomContainer();
Assert.IsTrue(Smarts.Parse(mol, "C/C=C(C)\\C=C\\?O"));
Assert.AreEqual("C/C=C(C)\\C=C\\?O", Smarts.Generate(mol));
var atoms = mol.Atoms.ToArray();
Swap(atoms, 0, atoms.Length - 1);
mol.SetAtoms(atoms);
Assert.AreEqual("O/?C=C/C(=C\\C)C", Smarts.Generate(mol));
}
public void BondStereoTrans()
{
var mol = new QueryAtomContainer();
Assert.IsTrue(Smarts.Parse(mol, "C/C=C/C"));
Assert.AreEqual("C/C=C/C", Smarts.Generate(mol));
var atoms = mol.Atoms.ToArray();
Swap(atoms, 0, 1);
mol.SetAtoms(atoms);
Assert.AreEqual("C(\\C)=C/C", Smarts.Generate(mol));
}
