@Test(expected = UnsupportedOperationException.class) public void testGetCountFingerprint() throws Exception { getBitFingerprinter().getCountFingerprint(mock(IAtomContainer.class)); }
@Test public void testGetCountFingerprint() throws Exception { IFingerprinter printer = new AtomPairs2DFingerprinter(); IAtomContainer mol1 = parser.parseSmiles("cccccccccc"); ICountFingerprint icfp = printer.getCountFingerprint(mol1); Assert.assertEquals(9, icfp.numOfPopulatedbins()); }
AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol); Aromaticity.cdkLegacy().apply(mol); cfp = printer.getCountFingerprint(mol); AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol); Aromaticity.cdkLegacy().apply(mol); cfp = printer.getCountFingerprint(mol); AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol); Aromaticity.cdkLegacy().apply(mol); cfp = printer.getCountFingerprint(mol); AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol); Aromaticity.cdkLegacy().apply(mol); cfp = printer.getCountFingerprint(mol);
AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol); Aromaticity.cdkLegacy().apply(mol); cfp = printer.getCountFingerprint(mol); AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol); Aromaticity.cdkLegacy().apply(mol); cfp = printer.getCountFingerprint(mol);