/** {@inheritDoc} */ @Override public Integer getStereoParity() { logger.debug("Getting stereo parity: ", super.getStereoParity()); return super.getStereoParity(); }
stringContent.append(", H:").append(getImplicitHydrogenCount()); if (getStereoParity() != null) { stringContent.append(", SP:").append(getStereoParity());
stringContent.append(", H:").append(getImplicitHydrogenCount()); if (getStereoParity() != null) { stringContent.append(", SP:").append(getStereoParity());
@Ignore("Have to figure out how to store atom parity in CML2") public void testAtomStereoParity() throws Exception { IAtomContainer mol = new AtomContainer(); Atom atom = new Atom("C"); int stereo = CDKConstants.STEREO_ATOM_PARITY_PLUS; atom.setStereoParity(stereo); mol.addAtom(atom); IAtomContainer roundTrippedMol = CMLRoundTripTool.roundTripMolecule(convertor, mol); Assert.assertEquals(1, roundTrippedMol.getAtomCount()); IAtom roundTrippedAtom = roundTrippedMol.getAtom(0); Assert.assertEquals(atom.getStereoParity(), roundTrippedAtom.getStereoParity()); }