public void testItShouldCreateANonemptyFingerprintWhenPathDepthIsZero() {
Molecule benzene = Molecules.createBenzene();
fingerprinter.setMaximumPathDepth(0);
BitSet fingerprint = fingerprinter.getFingerprint(benzene);
assertFalse(fingerprint.isEmpty());
}
public void testItShouldNotFullyIntersectTheFingerprintDerivedFromASubstructure() {
BitSet benzene = fingerprinter.getFingerprint(Molecules.createBenzene());
BitSet phenol = fingerprinter.getFingerprint(Molecules.createPhenol());
BitSet intersection = (BitSet) phenol.clone();
intersection.and(benzene);
assertFalse(match(phenol, benzene));
}
public void testItCreatesCorrectFingerprintAfterFingerprintLengthSet() {
BitSet fp1 = fingerprinter.getFingerprint(Molecules.createNaphthalene());
fingerprinter.setFingerprintLength(1024);
BitSet fp2 = fingerprinter.getFingerprint(Molecules.createNaphthalene());
assertEquals(fp1, fp2);
}
public void testItShouldReturnTheSameFingerprintForTheSameMolecule() {
Molecule benzene = Molecules.createBenzene();
BitSet firstFingerprint = fingerprinter.getFingerprint(benzene);
for (int i = 0; i < 10; i++) {
BitSet newFingerprint = fingerprinter.getFingerprint(benzene);
assertEquals(firstFingerprint, newFingerprint);
}
}
public void testItShouldProduceADifferentFingerprintWhenThePathDepthIsChanged() {
Molecule naphthalene = Molecules.createNaphthalene();
fingerprinter.setMaximumPathDepth(6);
BitSet fp6 = fingerprinter.getFingerprint(naphthalene);
fingerprinter.setMaximumPathDepth(0);
BitSet fpall = fingerprinter.getFingerprint(naphthalene);
assertFalse(fp6.equals(fpall));
}
public void testItRaisesWhenReservingMoreRingBitsThanTotalBitCount() {
try {
fingerprinter.reserveRingBits(1025);
fail();
} catch (IllegalStateException e) {
}
}
public void testItShouldCreateANonemptyFingerprint() {
Molecule benzene = Molecules.createBenzene();
BitSet fingerprint = fingerprinter.getFingerprint(benzene);
assertFalse(fingerprint.isEmpty());
}
public void testItRaisesWhenSettingFingerprintLengthBelowRingBitCount() {
try {
fingerprinter.setFingerprintLength(19);
fail();
} catch (IllegalStateException e) {
}
}
public void testItShouldMatchHexaneToCyclohexane() {
BitSet cyclohexane = fingerprinter.getFingerprint(Molecules.createCyclohexane());
BitSet hexane = fingerprinter.getFingerprint(Molecules.createHexane());
assertTrue(match(hexane, cyclohexane));
}
public void testItStartsWithFingerprintLength1024() {
assertEquals(1024, fingerprinter.getFingerprintLength());
}
public void testItStartsWithRingBitsTwenty() {
assertEquals(20, fingerprinter.getRingBitCount());
}
public void testItStartsWithMaxDepthSeven() {
assertEquals(7, fingerprinter.getMaximumPathDepth());
}
public void testItShouldFullyIntersectTheFingerprintDerivedFromASuperstructure() {
BitSet benzene = fingerprinter.getFingerprint(Molecules.createBenzene());
BitSet phenol = fingerprinter.getFingerprint(Molecules.createPhenol());
assertTrue(match(benzene, phenol));
}
public void testItDoesntMatchCyclooctaneToOctane() {
BitSet cyclooctane = fingerprinter.getFingerprint(createCyclooctane());
BitSet octane = fingerprinter.getFingerprint(createOctane());
assertFalse(match(cyclooctane, octane));
}
public void testItMatchesPropaneToAcetone() {
BitSet propane = fingerprinter.getFingerprint(Molecules.createPropane());
BitSet acetone = fingerprinter.getFingerprint(Molecules.createAcetone());
assertTrue(match(propane, acetone));
}
public void testItDoesntMatchEthaneToEthyne() {
BitSet ethane = fingerprinter.getFingerprint(createEthane());
BitSet ethyne = fingerprinter.getFingerprint(createEthyne());
assertFalse(match(ethane, ethyne));
}
public void testItGivesTheSameFingerprintFromOXyleneForAlternateKekuleForm() {
BitSet xylene = fingerprinter.getFingerprint(createXylene());
BitSet kekule = fingerprinter.getFingerprint(createKekuleXylene());
assertEquals(xylene, kekule);
}
public void testItDoesntChangeFingerprintLengthAfterReservingRingBits() {
fingerprinter.reserveRingBits(24);
assertEquals(1024, fingerprinter.getFingerprintLength());
}
public void testItShouldNotMatchCyclohexaneToHexane() {
BitSet cyclohexane = fingerprinter.getFingerprint(Molecules.createCyclohexane());
BitSet hexane = fingerprinter.getFingerprint(Molecules.createHexane());
assertFalse(match(cyclohexane, hexane));
}
public void testItShouldMatchBenzeneToNaphthalene() {
BitSet benzene = fingerprinter.getFingerprint(Molecules.createBenzene());
BitSet naphthalene = fingerprinter.getFingerprint(Molecules.createNaphthalene());
assertTrue(match(benzene, naphthalene));
}
public void testItShouldGiveAFingerprintFromBenzeneThatMatchesOneFromPhenol() {
BitSet benzene = fingerprinter.getFingerprint(Molecules.createBenzene());
BitSet phenol = fingerprinter.getFingerprint(Molecules.createPhenol());
assertTrue(match(benzene, phenol));
}
public void testItShouldGiveAFingerprintFromBenzeneThatDoesntMatchCyclohexane() {
BitSet benzene = fingerprinter.getFingerprint(Molecules.createBenzene());
BitSet cyclohexane = fingerprinter.getFingerprint(Molecules.createCyclohexane());
assertFalse(match(cyclohexane, benzene));
}
public void testItReturnsWithBrevetoxin() {
Molecule bt = MoleculeKit.readMolfile(brevetoxinMolfile);
fingerprinter.setMaximumRingSize(10);
fingerprinter.getFingerprint(bt);
}
public void testItShouldNotMatchCyclopropaneToPropane() {
BitSet cyclopropane = fingerprinter.getFingerprint(Molecules.createCyclopropane());
BitSet propane = fingerprinter.getFingerprint(Molecules.createPropane());
assertFalse(match(cyclopropane, propane));
}
public void testItShouldMatchPropaneToCyclopropane() {
BitSet cyclopropane = fingerprinter.getFingerprint(Molecules.createCyclopropane());
BitSet propane = fingerprinter.getFingerprint(Molecules.createPropane());
assertTrue(match(propane, cyclopropane));
}
public void testItCreatesA2024BitFingerprint() {
BitSet fingerprint = fingerprinter.getFingerprint(Molecules.createBenzene());
assertEquals(1024, fingerprint.size());
}
