/// <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); } }