public void SetAromaticity()
{
SMARTSQueryTool sqt = new SMARTSQueryTool("[a]", ChemObjectBuilder.Instance);
IAtomContainer furan = CreateFromSmiles("O1C=CC=C1");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(furan);
sqt.SetAromaticity(new Aromaticity(ElectronDonation.CDKModel, Cycles.MCBFinder));
Assert.IsTrue(sqt.Matches(furan, true));
sqt.SetAromaticity(new Aromaticity(ElectronDonation.PiBondsModel, Cycles.MCBFinder));
Assert.IsFalse(sqt.Matches(furan, true));
}
static void Main()
{
{
#region
SmilesParser sp = new SmilesParser();
IAtomContainer atomContainer = sp.ParseSmiles("CC(=O)OC(=O)C");
SMARTSQueryTool querytool = new SMARTSQueryTool("O=CO");
bool status = querytool.Matches(atomContainer);
if (status)
{
int nmatch = querytool.MatchesCount;
var mappings = querytool.GetMatchingAtoms();
foreach (var atomIndices in mappings)
{
// do something
}
}
#endregion
}
{
string someSmartsPattern = null;
IChemObjectSet <IAtomContainer> molecules = null;
#region SetAromaticity
SMARTSQueryTool sqt = new SMARTSQueryTool(someSmartsPattern);
sqt.SetAromaticity(new Aromaticity(ElectronDonation.CDKModel, Cycles.CDKAromaticSetFinder));
foreach (var molecule in molecules)
{
// CDK Aromatic model needs atom types
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(molecule);
sqt.Matches(molecule);
}
#endregion
}
}
public void NullAromaticity()
{
SMARTSQueryTool sqt = new SMARTSQueryTool("CC", ChemObjectBuilder.Instance);
sqt.SetAromaticity(null);
}
public void NullAromaticity()
{
SMARTSQueryTool sqt = new SMARTSQueryTool("CC");
sqt.SetAromaticity(null);
}