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 TestQueryTool()
{
var sp = CDK.SmilesParser;
var atomContainer = sp.ParseSmiles("CC(=O)OC(=O)C");
SMARTSQueryTool querytool = new SMARTSQueryTool("O=CO", ChemObjectBuilder.Instance);
bool status = querytool.Matches(atomContainer);
Assert.IsTrue(status);
int nmatch = querytool.MatchesCount;
Assert.AreEqual(2, nmatch);
List <int> map1 = new List <int> {
1, 2, 3,
};
List <int> map2 = new List <int> {
3, 4, 5,
};
var mappings = querytool.GetMatchingAtoms().ToReadOnlyList();
var ret1 = mappings[0].OrderBy(n => n).ToReadOnlyList();
for (int i = 0; i < 3; i++)
{
Assert.IsTrue(Compares.AreDeepEqual(map1[i], ret1[i]));
}
var ret2 = mappings[1].OrderBy(n => n).ToReadOnlyList();
for (int i = 0; i < 3; i++)
{
Assert.AreEqual(map2[i], ret2[i]);
}
}
