public void TestBasicAmineOnDrugs() { var filename = "drugs.smi"; var ins = ResourceLoader.GetAsStream(GetType(), filename); SMARTSQueryTool sqt = new SMARTSQueryTool("[NX3;H2,H1;!$(NC=O)]", ChemObjectBuilder.Instance); // iterating SMILES reader doesn't allow us to turn off automatic aromaticity // perception var sp = CDK.SmilesParser; int nmatch = 0; int nmol = 0; using (var reader = new StreamReader(ins)) { string smi; while ((smi = reader.ReadLine()) != null) { var container = sp.ParseSmiles(smi.Split('\t')[0]); if (sqt.Matches(container)) { nmatch++; } nmol++; } Assert.AreEqual(141, nmol); Assert.AreEqual(0, nmatch); } }
public void Match(string smarts, string smiles) { SMARTSQueryTool sqt = new SMARTSQueryTool(smarts, ChemObjectBuilder.Instance); var sp = CDK.SmilesParser; var atomContainer = sp.ParseSmiles(smiles); AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(atomContainer); Aromaticity.CDKLegacy.Apply(atomContainer); bool status = sqt.Matches(atomContainer); if (status) { nmatch = sqt.MatchesCount; nqmatch = sqt.GetUniqueMatchingAtoms().Count(); } else { nmatch = 0; nqmatch = 0; } }
public void TestBasicAmineOnDrugs_cdkAromaticModel() { var filename = "drugs.smi"; var ins = ResourceLoader.GetAsStream(GetType(), filename); using (EnumerableSMILESReader reader = new EnumerableSMILESReader(ins, ChemObjectBuilder.Instance)) { SMARTSQueryTool sqt = new SMARTSQueryTool("[NX3;H2,H1;!$(NC=O)]", ChemObjectBuilder.Instance); sqt.SetAromaticity(new Aromaticity(ElectronDonation.CDKModel, Cycles.CDKAromaticSetFinder)); int nmatch = 0; int nmol = 0; foreach (var container in reader) { AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(container); // skip un-typed atoms, they can't be run through the CDK aromatic // model foreach (var atom in container.Atoms) { if (atom.AtomTypeName == null) { goto continue_READ; } } if (sqt.Matches(container)) { nmatch++; } nmol++; continue_READ: ; } Assert.AreEqual(141, nmol); Assert.AreEqual(4, nmatch); } }
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()); }