@Test
public void testGenerate() throws Exception {
IAtomContainer m1 = cyclopentylcyclopentane();
IAtomContainer m2 = decahydronaphthalene();
SeedGenerator seeding = new SeedGenerator(BasicAtomEncoder.ATOMIC_NUMBER);
Pseudorandom pseudorandom = new Xorshift();
MoleculeHashGenerator basic =
new BasicMoleculeHashGenerator(new BasicAtomHashGenerator(seeding, pseudorandom, 8));
MoleculeHashGenerator perturb =
new BasicMoleculeHashGenerator(
new PerturbedAtomHashGenerator(
seeding,
new BasicAtomHashGenerator(seeding, pseudorandom, 8),
pseudorandom,
StereoEncoderFactory.EMPTY,
new MinimumEquivalentCyclicSet(),
AtomSuppression.unsuppressed()));
// basic encoding should say these are the same
assertThat(basic.generate(m1), is(basic.generate(m2)));
// perturbed encoding should differentiate them
assertThat(perturb.generate(m1), is(not(perturb.generate(m2))));
}
@Test
public void testCombine() throws Exception {
Xorshift prng = new Xorshift();
PerturbedAtomHashGenerator generator =
new PerturbedAtomHashGenerator(
new SeedGenerator(BasicAtomEncoder.ATOMIC_NUMBER),
new BasicAtomHashGenerator(new SeedGenerator(BasicAtomEncoder.ATOMIC_NUMBER), prng, 8),
prng,
StereoEncoderFactory.EMPTY,
new MinimumEquivalentCyclicSet(),
AtomSuppression.unsuppressed());
long[][] perturbed =
new long[][] {
{1, 2, 3, 4}, {1, 1, 1, 1}, {1, 2, 2, 4}, {2, 2, 2, 2},
};
long _0 = 1 ^ 2 ^ 3 ^ 4;
long _1 = 1 ^ prng.next(1) ^ prng.next(prng.next(1)) ^ prng.next(prng.next(prng.next(1)));
long _2 = 1 ^ 2 ^ prng.next(2) ^ 4;
long _3 = 2 ^ prng.next(2) ^ prng.next(prng.next(2)) ^ prng.next(prng.next(prng.next(2)));
long[] values = generator.combine(perturbed);
Assert.assertArrayEquals(values, new long[] {_0, _1, _2, _3});
}
