// compute the invariants for the first atom in a SMILES string
static SMARTSAtomInvariants InvariantOfFirstAtom(string smiles)
{
var container = sp.ParseSmiles(smiles);
SMARTSAtomInvariants.ConfigureDaylightWithRingInfo(container);
return(container.Atoms[0].GetProperty <SMARTSAtomInvariants>(SMARTSAtomInvariants.Key));
}
public void RingNumber_cyclophane()
{
var container = sp.ParseSmiles("C1CC23CCC11CCC4(CC1)CCC(CC2)(CC3)CC4");
SMARTSAtomInvariants.ConfigureDaylightWithRingInfo(container);
int R1 = 0, R2 = 0, R3 = 0;
foreach (var atom in container.Atoms)
{
SMARTSAtomInvariants inv = atom.GetProperty <SMARTSAtomInvariants>(SMARTSAtomInvariants.Key);
switch (inv.RingNumber)
{
case 1:
R1++;
break;
case 2:
R2++;
break;
case 3:
R3++;
break;
}
}
Assert.AreEqual(8, R1);
Assert.AreEqual(8, R2);
Assert.AreEqual(4, R3);
}
public void TargetTest()
{
var container = sp.ParseSmiles("CCC");
SMARTSAtomInvariants.ConfigureDaylightWithRingInfo(container);
foreach (var atom in container.Atoms)
{
Assert.AreEqual(container, (atom.GetProperty <SMARTSAtomInvariants>(SMARTSAtomInvariants.Key)).Target);
}
}
/// <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 RingSize_cyclophane()
{
var container = sp.ParseSmiles("C1CC23CCC11CCC4(CC1)CCC(CC2)(CC3)CC4");
SMARTSAtomInvariants.ConfigureDaylightWithRingInfo(container);
foreach (var atom in container.Atoms)
{
SMARTSAtomInvariants inv = atom.GetProperty <SMARTSAtomInvariants>(SMARTSAtomInvariants.Key);
Assert.IsTrue(inv.RingSize.Contains(6));
Assert.IsFalse(inv.RingSize.Contains(12));
}
}
public void RingSize_imidazole()
{
var container = sp.ParseSmiles("N1C=NC2=CC=CC=C12");
SMARTSAtomInvariants.ConfigureDaylightWithRingInfo(container);
int ringSize5 = 0, ringSize6 = 0;
foreach (var atom in container.Atoms)
{
SMARTSAtomInvariants inv = atom.GetProperty <SMARTSAtomInvariants>(SMARTSAtomInvariants.Key);
if (inv.RingSize.Contains(5))
{
ringSize5++;
}
if (inv.RingSize.Contains(6))
{
ringSize6++;
}
}
Assert.AreEqual(5, ringSize5);
Assert.AreEqual(4, ringSize6);
}