public void TestGetFormat()
{
var filename = "NCDK.Data.Smiles.test2.smi";
Trace.TraceInformation("Testing: " + filename);
var ins = ResourceLoader.GetAsStream(filename);
EnumerableSMILESReader reader = new EnumerableSMILESReader(ins, ChemObjectBuilder.Instance);
IResourceFormat format = reader.Format;
Assert.IsTrue(format is SMILESFormat);
}
public void TestSMILESTitles()
{
var filename = "NCDK.Data.Smiles.tabs.smi";
Trace.TraceInformation("Testing: " + filename);
var ins = ResourceLoader.GetAsStream(filename);
EnumerableSMILESReader reader = new EnumerableSMILESReader(ins, ChemObjectBuilder.Instance);
foreach (var mol in reader)
{
string title = (string)mol.Title;
Assert.IsNotNull(title);
}
}
public void IsEmptyTest()
{
TextReader reader = new StringReader(" empty1\n empty2");
var smis = new EnumerableSMILESReader(reader, CDK.Builder).GetEnumerator();
Assert.IsTrue(smis.MoveNext());
IAtomContainer m1 = smis.Current;
Assert.AreEqual(0, m1.Atoms.Count);
Assert.AreEqual("empty1", m1.Title);
Assert.IsTrue(smis.MoveNext());
IAtomContainer m2 = smis.Current;
Assert.AreEqual(0, m2.Atoms.Count);
Assert.AreEqual("empty2", m2.Title);
Assert.IsFalse(smis.MoveNext());
}
public void TestRemove()
{
var filename = "NCDK.Data.Smiles.test2.smi";
var ins1 = ResourceLoader.GetAsStream(filename);
EnumerableSMILESReader reader = new EnumerableSMILESReader(ins1, ChemObjectBuilder.Instance);
int molCount = 0;
foreach (var mol in reader)
{
molCount++;
if (molCount > 2)
{
break;
}
}
reader.Remove();
}
public void TestSMILESFile()
{
var filename = "NCDK.Data.Smiles.test2.smi";
Trace.TraceInformation("Testing: " + filename);
var ins = ResourceLoader.GetAsStream(filename);
EnumerableSMILESReader reader = new EnumerableSMILESReader(ins, ChemObjectBuilder.Instance);
int molCount = 0;
foreach (var obj in reader)
{
Assert.IsNotNull(obj);
Assert.IsTrue(obj is IAtomContainer);
molCount++;
}
Assert.AreEqual(5, molCount);
}
public void TestSetReader1()
{
var filename = "NCDK.Data.Smiles.test2.smi";
var ins1 = ResourceLoader.GetAsStream(filename);
EnumerableSMILESReader reader1 = new EnumerableSMILESReader(ins1, ChemObjectBuilder.Instance);
int molCount = 0;
foreach (var mol in reader1)
{
molCount++;
}
filename = "NCDK.Data.Smiles.tabs.smi";
var ins2 = ResourceLoader.GetAsStream(filename);
EnumerableSMILESReader reader2 = new EnumerableSMILESReader(ins2, ChemObjectBuilder.Instance);
molCount = 0;
foreach (var mol in reader2)
{
molCount++;
}
Assert.AreEqual(5, molCount);
}
public void ProblemSmiles()
{
TextReader reader = new StringReader(" okay\nn1cccc1 bad\n okay");
var smis = new EnumerableSMILESReader(reader, CDK.Builder).GetEnumerator();
Assert.IsTrue(smis.MoveNext());
IAtomContainer m1 = smis.Current;
Assert.AreEqual(0, m1.Atoms.Count);
Assert.AreEqual("okay", m1.Title);
Assert.IsTrue(smis.MoveNext());
IAtomContainer m2 = smis.Current;
Assert.AreEqual(0, m2.Atoms.Count);
Assert.AreEqual("bad", m2.Title);
Assert.AreEqual("n1cccc1 bad", m2.GetProperty <string>(EnumerableSMILESReader.BadSmilesInput));
smis.MoveNext();
IAtomContainer m3 = smis.Current;
Assert.AreEqual(0, m3.Atoms.Count);
Assert.AreEqual("okay", m3.Title);
Assert.IsFalse(smis.MoveNext());
}