public void TestAccepts()
{
SMILESReader reader = new SMILESReader(new StringReader(""));
Assert.IsTrue(reader.Accepts(typeof(ChemFile)));
Assert.IsTrue(reader.Accepts(typeof(ChemObjectSet <IAtomContainer>)));
}
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));
}
