public void Match(string smarts, string smiles)
{
SMARTSQueryTool sqt = new SMARTSQueryTool(smarts, ChemObjectBuilder.Instance);
var sp = CDK.SmilesParser;
var atomContainer = sp.ParseSmiles(smiles);
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(atomContainer);
Aromaticity.CDKLegacy.Apply(atomContainer);
bool status = sqt.Matches(atomContainer);
if (status)
{
nmatch = sqt.MatchesCount;
nqmatch = sqt.GetUniqueMatchingAtoms().Count();
}
else
{
nmatch = 0;
nqmatch = 0;
}
}
static void AssertMatch(SMARTSQueryTool sqt, IAtomContainer m, int hits, int usaHits)
{
sqt.Matches(m);
Assert.AreEqual(hits, sqt.GetMatchingAtoms().Count());
Assert.AreEqual(usaHits, sqt.GetUniqueMatchingAtoms().Count());
}
