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()); }