public void TestReadingSmiFile_3() { var filename = "NCDK.Data.Smiles.test3.smi"; Trace.TraceInformation("Testing: " + filename); var ins = ResourceLoader.GetAsStream(filename); SMILESReader reader = new SMILESReader(ins); IChemObjectSet <IAtomContainer> som = reader.Read(new ChemObjectSet <IAtomContainer>()); Assert.AreEqual(5, som.Count); }
public void TestReadingSmiFile_2() { var filename = "NCDK.Data.Smiles.smiles.smi"; Trace.TraceInformation("Testing: " + filename); var ins = ResourceLoader.GetAsStream(filename); SMILESReader reader = new SMILESReader(ins); IChemObjectSet <IAtomContainer> som = reader.Read(new ChemObjectSet <IAtomContainer>()); IAtomContainer thisMol = som[1]; Assert.IsNull(thisMol.GetProperty <object>("SMIdbNAME")); }
public void TestReadingSmiFile_1() { var filename = "NCDK.Data.Smiles.smiles.smi"; Trace.TraceInformation("Testing: " + filename); var ins = ResourceLoader.GetAsStream(filename); SMILESReader reader = new SMILESReader(ins); IChemObjectSet <IAtomContainer> som = reader.Read(new ChemObjectSet <IAtomContainer>()); string name = null; IAtomContainer thisMol = som[0]; name = (thisMol.GetProperty <string>("SMIdbNAME")).ToString(); Assert.AreEqual("benzene", name); }
public void badSmilesLine() { IChemObjectBuilder bldr = CDK.Builder; string input = "C\nn1cccc1\nc1ccccc1\n"; DefaultChemObjectReader cor = new SMILESReader(new StringReader(input)); IChemObjectSet <IAtomContainer> mols = cor.Read(bldr.NewAtomContainerSet()); Assert.AreEqual(3, mols.Count); Assert.AreEqual(1, mols[0].Atoms.Count); Assert.IsNull(mols[0].GetProperty <string>(EnumerableSMILESReader.BadSmilesInput)); Assert.AreEqual(0, mols[1].Atoms.Count); Assert.IsNotNull(mols[1].GetProperty <string>(EnumerableSMILESReader.BadSmilesInput)); Assert.AreEqual(6, mols[2].Atoms.Count); Assert.IsNull(mols[2].GetProperty <string>(EnumerableSMILESReader.BadSmilesInput)); }