public void TestGetAllAtomContainers_IChemModel_WithReactions()
{
var filename = "NCDK.Data.MDL.0024.stg02.rxn";
Trace.TraceInformation("Testing: " + filename);
var ins = ResourceLoader.GetAsStream(filename);
MDLRXNV2000Reader reader = new MDLRXNV2000Reader(ins, ChemObjectReaderMode.Strict);
ChemModel chemFile = (ChemModel)reader.Read((ChemObject) new ChemModel());
Assert.IsNotNull(chemFile);
var containersList = ChemModelManipulator.GetAllAtomContainers(chemFile);
Assert.AreEqual(2, containersList.Count());
}
public void TestBug1851202()
{
string filename1 = "NCDK.Data.MDL.0002.stg01.rxn";
Trace.TraceInformation("Testing: " + filename1);
var ins1 = ResourceLoader.GetAsStream(filename1);
MDLRXNV2000Reader reader = new MDLRXNV2000Reader(ins1, ChemObjectReaderMode.Strict);
IReaction reaction = (IReaction)reader.Read(builder.NewReaction());
Assert.IsNotNull(reaction);
IAtomContainer reactant = reaction.Reactants[0];
IAtomContainer product = reaction.Products[0];
Fingerprinter fingerprinter = new Fingerprinter(64 * 26, 8);
Assert.IsNotNull(fingerprinter.GetBitFingerprint(reactant));
Assert.IsNotNull(fingerprinter.GetBitFingerprint(product));
}
