/// <summary>
/// Do not use - temporary method until the SMARTS packages are cleaned up.
/// </summary>
/// <remarks>
/// Prepares a target molecule for matching with SMARTS.
/// </remarks>
/// <param name="container">the container to initialise</param>
/// <param name="ringQuery">whether the smarts will check ring size queries</param>
public static void Prepare(IAtomContainer container, bool ringQuery)
{
if (ringQuery)
{
SMARTSAtomInvariants.ConfigureDaylightWithRingInfo(container);
}
else
{
SMARTSAtomInvariants.ConfigureDaylightWithoutRingInfo(container);
}
}
public void NoRingInfo()
{
var container = sp.ParseSmiles("C1CC23CCC11CCC4(CC1)CCC(CC2)(CC3)CC4");
SMARTSAtomInvariants.ConfigureDaylightWithoutRingInfo(container);
foreach (var atom in container.Atoms)
{
SMARTSAtomInvariants inv = atom.GetProperty <SMARTSAtomInvariants>(SMARTSAtomInvariants.Key);
Assert.IsTrue(inv.RingSize.Count == 0);
Assert.AreEqual(0, inv.RingNumber);
}
}
