public void TestGetAllIDs_IChemFile()
{
Assert.AreEqual(0, ChemFileManipulator.GetAllIDs(chemFile).Count());
IDCreator.CreateIDs(chemFile);
var allIDs = ChemFileManipulator.GetAllIDs(chemFile);
Assert.AreEqual(19, ChemFileManipulator.GetAllIDs(chemFile).Count());
var uniq = new HashSet <string>(allIDs);
Assert.AreEqual(13, uniq.Count);
}
public void TestGetAllAtomContainers_IChemFile()
{
var filename = "NCDK.Data.MDL.prev2000.sd";
Trace.TraceInformation("Testing: " + filename);
var ins = ResourceLoader.GetAsStream(filename);
var reader = new MDLReader(ins, ChemObjectReaderMode.Strict);
var chemFile = reader.Read(builder.NewChemFile());
Assert.IsNotNull(chemFile);
var containersList = ChemFileManipulator.GetAllAtomContainers(chemFile).ToReadOnlyList();
Assert.AreEqual(2, containersList.Count);
}
public void TestGetAllReactions_IChemFile()
{
var list = ChemFileManipulator.GetAllReactions(chemFile).ToReadOnlyList();
Assert.AreEqual(1, list.Count);
}
public void TestGetAllChemObjects_IChemFile()
{
var list = ChemFileManipulator.GetAllChemObjects(chemFile).ToReadOnlyList();
Assert.AreEqual(8, list.Count); // not the file itself
int atomCount = 0;
int bondCount = 0;
int molCount = 0;
int molSetCount = 0;
int reactionCount = 0;
int reactionSetCount = 0;
int chemModelCount = 0;
int chemSequenceCount = 0;
foreach (var o in list)
{
if (o is IAtom)
{
++atomCount;
}
if (o is IBond)
{
++bondCount;
}
if (o is IAtomContainer)
{
++molCount;
}
else if (o is IChemObjectSet <IAtomContainer> )
{
++molSetCount;
}
else if (o is IReaction)
{
++reactionCount;
}
else if (o is IReactionSet)
{
++reactionSetCount;
}
else if (o is IChemModel)
{
++chemModelCount;
}
else if (o is IChemSequence)
{
++chemSequenceCount;
}
else
{
Assert.Fail("Unexpected Object of type " + o.GetType());
}
}
Assert.AreEqual(0, atomCount); /// it does not recurse into IAtomContainer
Assert.AreEqual(0, bondCount);
Assert.AreEqual(2, molCount);
Assert.AreEqual(1, molSetCount);
Assert.AreEqual(1, reactionCount);
Assert.AreEqual(1, reactionSetCount);
Assert.AreEqual(1, chemModelCount);
Assert.AreEqual(2, chemSequenceCount);
}
public void TestGetBondCount_IChemFile()
{
var count = ChemFileManipulator.GetBondCount(chemFile);
Assert.AreEqual(2, count);
}