@Override public int getHeavyAtomCount() { int count = getHeavyAtoms(molecule).size(); return count; }
@Test public void testGetHeavyAtoms_IAtomContainer() { IChemObjectBuilder builder = DefaultChemObjectBuilder.getInstance(); IAtomContainer container = builder.newInstance(IAtomContainer.class); container.addAtom(builder.newInstance(IAtom.class, "C")); for (int i = 0; i < 4; i++) container.addAtom(builder.newInstance(IAtom.class, "H")); container.addAtom(builder.newInstance(IAtom.class, "O")); Assert.assertEquals(2, AtomContainerManipulator.getHeavyAtoms(container).size()); }