public void TestFingerprint()
{
var parser = CDK.SmilesParser;
IFingerprinter printer = new EStateFingerprinter();
IBitFingerprint bs1 = printer.GetBitFingerprint(parser.ParseSmiles("C=C-C#N"));
IBitFingerprint bs2 = printer.GetBitFingerprint(parser.ParseSmiles("C=CCC(O)CC#N"));
Assert.AreEqual(79, printer.Length);
Assert.IsTrue(bs1[7]);
Assert.IsTrue(bs1[10]);
Assert.IsTrue(FingerprinterTool.IsSubset(bs2.AsBitSet(), bs1.AsBitSet()));
}
public override void TestBug706786()
{
IAtomContainer superStructure = Bug706786_1();
IAtomContainer subStructure = Bug706786_2();
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(superStructure);
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(subStructure);
AddImplicitHydrogens(superStructure);
AddImplicitHydrogens(subStructure);
// SMARTS is now correct and D will include H atoms, CDK had this wrong
// for years (had it has non-H count). Whilst you can set the optional
// SMARTS flavor CDK_LEGACY this is not correct
AtomContainerManipulator.SuppressHydrogens(superStructure);
AtomContainerManipulator.SuppressHydrogens(subStructure);
IFingerprinter fpr = new EStateFingerprinter();
IBitFingerprint superBits = fpr.GetBitFingerprint(superStructure);
IBitFingerprint subBits = fpr.GetBitFingerprint(subStructure);
Assert.IsTrue(BitArrays.Equals(AsBitSet(6, 11, 12, 15, 16, 18, 33, 34, 35), superBits.AsBitSet()));
Assert.IsTrue(BitArrays.Equals(AsBitSet(8, 11, 16, 35), subBits.AsBitSet()));
}
public void TestGetSize()
{
IFingerprinter printer = new EStateFingerprinter();
Assert.AreEqual(79, printer.Length);
}