public void TestQueryToolReSetSmarts()
{
var sp = CDK.SmilesParser;
var atomContainer = sp.ParseSmiles("C1CCC12CCCC2");
SMARTSQueryTool querytool = new SMARTSQueryTool("C", ChemObjectBuilder.Instance);
bool status = querytool.Matches(atomContainer);
Assert.IsTrue(status);
int nmatch = querytool.MatchesCount;
Assert.AreEqual(8, nmatch);
querytool.Smarts = "CC";
status = querytool.Matches(atomContainer);
Assert.IsTrue(status);
nmatch = querytool.MatchesCount;
Assert.AreEqual(18, nmatch);
var umatch = querytool.GetUniqueMatchingAtoms();
Assert.AreEqual(9, umatch.Count());
}
public void TestQuery()
{
var sp = CDK.SmilesParser;
var atomContainer = sp.ParseSmiles("c12cc(CCN)ccc1c(COC)ccc2");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(atomContainer);
Aromaticity.CDKLegacy.Apply(atomContainer);
SMARTSQueryTool querytool = new SMARTSQueryTool("c12ccccc1cccc2", ChemObjectBuilder.Instance);
bool status = querytool.Matches(atomContainer);
Assert.IsTrue(status);
int nmatch = querytool.MatchesCount;
Assert.AreEqual(4, nmatch);
var umatch = querytool.GetUniqueMatchingAtoms();
Assert.AreEqual(1, umatch.Count());
}
public void TestUniqueQueries()
{
var sp = CDK.SmilesParser;
var atomContainer = sp.ParseSmiles("c1ccccc1CCCNCCCc1ccccc1");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(atomContainer);
Aromaticity.CDKLegacy.Apply(atomContainer);
SMARTSQueryTool querytool = new SMARTSQueryTool("c1ccccc1");
bool status = querytool.Matches(atomContainer);
Assert.IsTrue(status);
int nmatch = querytool.MatchesCount;
Assert.AreEqual(24, nmatch);
var umatch = querytool.GetUniqueMatchingAtoms();
Assert.AreEqual(2, umatch.Count());
}