public void Testfp2()
{
var parser = CDK.SmilesParser;
IFingerprinter printer = new MACCSFingerprinter();
var mol1 = parser.ParseSmiles("CC(N)CCCN");
var mol2 = parser.ParseSmiles("CC(N)CCC");
var mol3 = parser.ParseSmiles("CCCC");
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol1);
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol2);
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(mol3);
Aromaticity.CDKLegacy.Apply(mol1);
Aromaticity.CDKLegacy.Apply(mol2);
Aromaticity.CDKLegacy.Apply(mol3);
BitArray bs1 = printer.GetBitFingerprint(mol1).AsBitSet();
BitArray bs2 = printer.GetBitFingerprint(mol2).AsBitSet();
BitArray bs3 = printer.GetBitFingerprint(mol3).AsBitSet();
Assert.IsFalse(bs1[124]);
Assert.IsFalse(bs2[124]);
Assert.IsFalse(bs3[124]);
Assert.IsFalse(FingerprinterTool.IsSubset(bs1, bs2));
Assert.IsTrue(FingerprinterTool.IsSubset(bs2, bs3));
}
public override void TestBug706786()
{
IAtomContainer superStructure = Bug706786_1();
IAtomContainer subStructure = Bug706786_2();
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(superStructure);
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(subStructure);
AddImplicitHydrogens(superStructure);
AddImplicitHydrogens(subStructure);
IFingerprinter fpr = new MACCSFingerprinter();
IBitFingerprint superBits = fpr.GetBitFingerprint(superStructure);
IBitFingerprint subBits = fpr.GetBitFingerprint(subStructure);
Assert.IsTrue(BitArrays.Equals(
AsBitSet(53, 56, 65, 71, 73, 88, 97, 104, 111, 112, 126, 130, 136, 138, 139, 140, 142, 143,
144, 145, 148, 149, 151, 153, 156, 158, 159, 161, 162, 163, 164),
superBits.AsBitSet()));
Assert.IsTrue(BitArrays.Equals(
AsBitSet(56, 97, 104, 108, 112, 117, 131, 136, 143, 144, 146, 151, 152, 156, 161, 162, 163, 164),
subBits.AsBitSet()));
}
public void Getsize()
{
IFingerprinter printer = new MACCSFingerprinter(CDK.Builder);
Assert.AreEqual(166, printer.Length);
}
