public void TestAtomPermutation2()
{
IAtomContainer pamine = TestMoleculeFactory.MakeCyclopentane();
Fingerprinter fp = new Fingerprinter();
IBitFingerprint bs1 = fp.GetBitFingerprint(pamine);
AtomContainerAtomPermutor acp = new AtomContainerAtomPermutor(pamine);
while (acp.MoveNext())
{
IAtomContainer container = acp.Current;
IBitFingerprint bs2 = fp.GetBitFingerprint(container);
Assert.IsTrue(bs1.Equals(bs2));
}
}
public void TestAtomPermutation()
{
IAtomContainer pamine = MakePropylAmine();
ShortestPathFingerprinter fp = new ShortestPathFingerprinter();
IBitFingerprint bs1 = fp.GetBitFingerprint(pamine);
AtomContainerAtomPermutor acp = new AtomContainerAtomPermutor(pamine);
while (acp.MoveNext())
{
IAtomContainer container = acp.Current;
IBitFingerprint bs2 = fp.GetBitFingerprint(container);
Assert.IsTrue(bs1.Equals(bs2));
}
}
public void TestEquals()
{
IBitFingerprint fp1 = (IBitFingerprint)C.GetConstructor(Type.EmptyTypes).Invoke(new object[] { });
IBitFingerprint fp2 = (IBitFingerprint)C.GetConstructor(Type.EmptyTypes).Invoke(new object[] { });
foreach (var fp in new IBitFingerprint[] { fp1, fp2 })
{
fp[0] = true;
fp[1] = false;
fp[2] = true;
}
Assert.IsTrue(fp1.Equals(fp2), "identical fingerprints should be equal");
Assert.IsFalse(bitsetFP.Equals(fp1), "different fingerprints should not be equal");
Assert.IsTrue(fp1.GetHashCode() == fp2.GetHashCode(), "equal fingerprints must have same hashcode");
}
public void TestAtomPermutation2()
{
IAtomContainer pamine = TestMoleculeFactory.MakeCyclopentane();
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(pamine);
ShortestPathFingerprinter fp = new ShortestPathFingerprinter();
IBitFingerprint bs1 = fp.GetBitFingerprint(pamine);
AtomContainerAtomPermutor acp = new AtomContainerAtomPermutor(pamine);
while (acp.MoveNext())
{
IAtomContainer container = acp.Current;
IBitFingerprint bs2 = fp.GetBitFingerprint(container);
Assert.IsTrue(bs1.Equals(bs2));
}
}
