public void TestExampleFile_SupportColumns()
{
var filename = "NCDK.Data.MoSS.TKO.mossoutput";
var ins = ResourceLoader.GetAsStream(filename);
MoSSOutputReader reader = new MoSSOutputReader(ins);
var moleculeSet = new ChemObjectSet <IAtomContainer>();
moleculeSet = reader.Read(moleculeSet);
Assert.AreEqual(5.06, double.Parse(moleculeSet[0].GetProperty <string>("focusSupport").ToString()), 0.01);
Assert.AreEqual(1.74, double.Parse(moleculeSet[0].GetProperty <string>("complementSupport").ToString()), 0.01);
}
public void TestExampleFile_MolReading()
{
var filename = "NCDK.Data.MoSS.TKO.mossoutput";
var ins = ResourceLoader.GetAsStream(filename);
MoSSOutputReader reader = new MoSSOutputReader(ins);
var moleculeSet = new ChemObjectSet <IAtomContainer>();
moleculeSet = reader.Read(moleculeSet);
Assert.AreEqual(19, moleculeSet.Count);
foreach (var mol in moleculeSet)
{
Assert.AreEqual(int.Parse(mol.GetProperty <string>("atomCount").ToString()), mol.Atoms.Count);
Assert.AreEqual(int.Parse(mol.GetProperty <string>("bondCount").ToString()), mol.Bonds.Count);
}
}