public void TestRecursive29()
{
SMARTSQueryTool sqt = CreateFromSmarts("[NX3;H2,H1;!$(NC=O)]");
IAtomContainer smi = CreateFromSmiles("Cc1cc(=O)c(c[nH]1)C(=O)NC(c1ccc(cc1)O)C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1C");
int[] result = SMARTSSearchTest.Match(sqt, smi);
Assert.AreEqual(0, result[0]);
Assert.AreEqual(0, result[1]);
}
public void TestRecursive28()
{
SMARTSQueryTool sqt = CreateFromSmarts("[NX3;H2,H1;!$(NC=O)]");
IAtomContainer smi = CreateFromSmiles("Cc1ccc[n+]2c1[nH]cc(c2=O)c1n[nH]nn1");
int[] result = SMARTSSearchTest.Match(sqt, smi);
Assert.AreEqual(0, result[0]);
Assert.AreEqual(0, result[1]);
}
public void TestRecursiveSmarts27()
{
SMARTSQueryTool sqt = CreateFromSmarts("[NX3;H2,H1;!$(NC=O)]");
IAtomContainer smi = CreateFromSmiles("CCCc1nc(c2n1[nH]c(nc2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)CC)C");
int[] result = SMARTSSearchTest.Match(sqt, smi);
Assert.AreEqual(0, result[0]);
Assert.AreEqual(0, result[1]);
}
public void TestRecursiveSmarts26()
{
SMARTSQueryTool sqt = CreateFromSmarts("[NX3;H2,H1;!$(NC=O)]");
IAtomContainer smi = CreateFromSmiles("CCCc1cc(=O)nc([nH]1)S");
int[] result = SMARTSSearchTest.Match(sqt, smi);
Assert.AreEqual(0, result[0]);
Assert.AreEqual(0, result[1]);
}
public void TestRecursive29_cdkAromaticModel()
{
SMARTSQueryTool sqt = CreateFromSmarts("[NX3;H2,H1;!$(NC=O)]");
IAtomContainer smi = CreateFromSmiles("Cc1cc(=O)c(c[nH]1)C(=O)NC(c1ccc(cc1)O)C(=O)NC1C(=O)N2C1SCC(=C2C(=O)O)CSc1nnnn1C");
sqt.SetAromaticity(new Aromaticity(ElectronDonation.CDKModel, Cycles.CDKAromaticSetFinder));
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(smi);
int[] result = SMARTSSearchTest.Match(sqt, smi);
Assert.AreEqual(1, result[0]);
Assert.AreEqual(1, result[1]);
}
public void TestRecursiveSmarts27_cdkAromaticModel()
{
SMARTSQueryTool sqt = CreateFromSmarts("[NX3;H2,H1;!$(NC=O)]");
IAtomContainer smi = CreateFromSmiles("CCCc1nc(c2n1[nH]c(nc2=O)c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC1)CC)C");
sqt.SetAromaticity(new Aromaticity(ElectronDonation.CDKModel, Cycles.CDKAromaticSetFinder));
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(smi);
int[] result = SMARTSSearchTest.Match(sqt, smi);
Assert.AreEqual(1, result[0]);
Assert.AreEqual(1, result[1]);
}
public void Bug844()
{
Assert.IsTrue(Compares.AreDeepEqual(new int[] { 1, 1 }, SMARTSSearchTest.Match("[*R0]-[$([NRD3][CR]=O)]", "N1(CC)C(=O)CCCC1")));
}
public void RecursiveComponentGrouping()
{
Assert.IsTrue(Compares.AreDeepEqual(new int[] { 1, 1 }, SMARTSSearchTest.Match("[O;D1;$(([a,A]).([A,a]))][CH]=O", "OC=O.c1ccccc1")));
Assert.IsTrue(Compares.AreDeepEqual(new int[] { 0, 0 }, SMARTSSearchTest.Match("[O;D1;$(([a,A]).([A,a]))][CH]=O", "OC=O")));
}
public void NestedRecursion()
{
Assert.IsTrue(Compares.AreDeepEqual(new int[] { 2, 2 }, SMARTSSearchTest.Match("[$(*C[$(*C)$(**N)])]", "CCCCN")));
Assert.IsTrue(Compares.AreDeepEqual(new int[] { 1, 1 }, SMARTSSearchTest.Match("[$(*C[$(*C)$(**N)])]", "CCN")));
}
