@Test(expected = UnsupportedOperationException.class) public void testGetRawFingerprint() throws Exception { getBitFingerprinter().getRawFingerprint(mock(IAtomContainer.class)); } }
@Test public void ignoredAtom() throws Exception { IFingerprinter printer = new AtomPairs2DFingerprinter(); IAtomContainer mol1 = parser.parseSmiles("[Te]1cccc1"); Map<String, Integer> map = printer.getRawFingerprint(mol1); Assert.assertTrue(map.containsKey("1_C_C")); Assert.assertTrue(map.containsKey("2_C_C")); }
@Test public void testHalogen() throws Exception { IFingerprinter printer = new AtomPairs2DFingerprinter(); IAtomContainer mol1 = parser.parseSmiles("Clc1ccccc1"); Map<String, Integer> map = printer.getRawFingerprint(mol1); Assert.assertTrue(map.containsKey("1_X_C")); Assert.assertTrue(map.containsKey("1_Cl_C")); Assert.assertTrue(map.containsKey("2_X_C")); Assert.assertTrue(map.containsKey("2_Cl_C")); Assert.assertTrue(map.containsKey("3_X_C")); Assert.assertTrue(map.containsKey("3_Cl_C")); Assert.assertTrue(map.containsKey("4_X_C")); Assert.assertTrue(map.containsKey("4_Cl_C")); }