@Test
public void testFingerprint() throws Exception {
SmilesParser parser = new SmilesParser(NoNotificationChemObjectBuilder.getInstance());
IFingerprinter printer = new MACCSFingerprinter();
IMolecule mol1 = parser.parseSmiles("c1ccccc1CCc1ccccc1");
IMolecule mol2 = parser.parseSmiles("c1ccccc1CC");
IMolecule mol3 = parser.parseSmiles("CCC.CCC");
AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol1);
AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol2);
AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol3);
CDKHueckelAromaticityDetector.detectAromaticity(mol1);
CDKHueckelAromaticityDetector.detectAromaticity(mol2);
CDKHueckelAromaticityDetector.detectAromaticity(mol3);
BitSet bs1 = printer.getFingerprint(mol1);
BitSet bs2 = printer.getFingerprint(mol2);
BitSet bs3 = printer.getFingerprint(mol3);
Assert.assertEquals(166, printer.getSize());
Assert.assertFalse(bs1.get(165));
Assert.assertTrue(bs1.get(124));
Assert.assertFalse(bs2.get(124));
Assert.assertTrue(bs3.get(165));
Assert.assertFalse(FingerprinterTool.isSubset(bs1, bs2));
}
@Test
public void getsize() throws Exception {
IFingerprinter printer = new MACCSFingerprinter();
Assert.assertEquals(166, printer.getSize());
}
@Test
public void testGetSize() throws java.lang.Exception {
IFingerprinter fingerprinter = new ShortestPathFingerprinter(512);
Assert.assertNotNull(fingerprinter);
Assert.assertEquals(512, fingerprinter.getSize());
}
