@Test
public void testCranbinSurface() throws Exception {

    IChemObjectBuilder bldr = SilentChemObjectBuilder.getInstance();
    IChemFile chemFile;
    String path = "/data/pdb/1CRN.pdb";
    try (InputStream in = getClass().getResourceAsStream(path);
         PDBReader pdbr = new PDBReader(in)) {
        chemFile = pdbr.read(bldr.newInstance(IChemFile.class));
    }
    IAtomContainer   mol     = ChemFileManipulator.getAllAtomContainers(chemFile).get(0);
    NumericalSurface surface = new NumericalSurface(mol);
    Map<IAtom, List<Point3d>> map = surface.getAtomSurfaceMap();
    assertThat(map.size(), CoreMatchers.is(222));
    assertThat(mol.getAtomCount(), CoreMatchers.is(327));
}