public void TestMakeBremserCompliant()
{
string[] startData = { "O-1;=C(//)", "C-3;=OCC(//)", "C-2;CC(//)", "C-2;CC(//)", "C-3;CCC(//)", "C-2;CC(//)",
"C-2;CC(//)", "C-3;CCC(//)", "C-3;CCC(//)", "C-2;CC(//)", "C-2;CC(//)", "C-2;CC(//)","C-2;CC(//)",
"C-3;CCO(//)", "O-2;CC(//)", "C-3;CCO(//)", "C-3;CCO(//)", "O-2;CC(//)", "C-1;O(//)", "C-2;CC(//)",
"C-3;CCC(//)", "C-3;CCC(//)", "C-3;CCC(//)" };
string[] result = { "=C(//)", "=OCC(//)", "CC(//)", "CC(//)", "CCC(//)", "CC(//)", "CC(//)", "CCC(//)",
"CCC(//)", "CC(//)", "CC(//)", "CC(//)", "CC(//)", "CCO(//)", "CC(//)", "CCO(//)","CCO(//)","CC(//)",
"O(//)", "CC(//)", "CCC(//)", "CCC(//)", "CCC(//)" };
string s = null;
for (int f = 0; f < startData.Length; f++)
{
s = HOSECodeGenerator.MakeBremserCompliant(startData[f]);
if (standAlone)
{
Console.Out.Write("|" + s + "| -> " + result[f]);
}
Assert.AreEqual(result[f], s);
if (standAlone)
{
Console.Out.WriteLine(" OK");
}
}
}
public void TestGetConfidenceLimit()
{
var result = new double[]
{
28.5, 25.7, 28.5, 34.9, 28.5, 25.7, 25.4, 28.5, 28.5, 14.8, 13.3, 23.0, 34.9, 25.7, 25.7,
28.5, 25.7, 25.7, 13.3, 14.4, 14.4, 8.9, 14.8, 14.8, 13.3, 13.3, 13.3, 14.4, 14.4, 13.3, 14.4, 14.4,
8.9, 14.8, 14.8, 13.3, 13.3, 13.3, 14.4, 14.4, 13.3,
};
IAtomContainer molecule = null;
var filename = "NCDK.Data.MDL.BremserPredictionTest.mol";
var ins = ResourceLoader.GetAsStream(filename);
var reader = new MDLV2000Reader(ins, ChemObjectReaderMode.Strict);
molecule = reader.Read(builder.NewAtomContainer());
double prediction;
var bp = new BremserOneSphereHOSECodePredictor();
var hcg = new HOSECodeGenerator();
string s = null;
RemoveHydrogens(molecule);
for (int f = 0; f < molecule.Atoms.Count; f++)
{
s = hcg.GetHOSECode(molecule, molecule.Atoms[f], 1);
prediction = bp.GetConfidenceLimit(HOSECodeGenerator.MakeBremserCompliant(s));
Assert.AreEqual(result[f], prediction, 0.001);
}
}
