/** * @deprecated no such thing as chiral SMILES use {@link #getSmiles} for 'a' SMILES. */ @Deprecated public static String getChiralSmiles(IChemModel model) throws CDKException, ClassNotFoundException, IOException, CloneNotSupportedException { SmilesGenerator smigen = SmilesGenerator.isomeric(); StringBuilder sb = new StringBuilder(); for(IAtomContainer container : ChemModelManipulator.getAllAtomContainers(model)) { container.setStereoElements(StereoElementFactory.using2DCoordinates(container) .interpretProjections(Projection.Haworth, Projection.Chair) .createAll()); if (sb.length() > 0) sb.append('.'); sb.append(smigen.create(container)); } return sb.toString(); }
.interpretProjections(Projection.Haworth, Projection.Chair) .createAll());
.isEmpty()); assertTrue(StereoElementFactory.using2DCoordinates(m) .interpretProjections(Projection.Haworth) .createAll() .isEmpty()); assertTrue(StereoElementFactory.using2DCoordinates(m) .interpretProjections(Projection.Chair) .createAll() .isEmpty()); assertFalse(StereoElementFactory.using2DCoordinates(m) .interpretProjections(Projection.Fischer) .createAll() .isEmpty());
.isEmpty()); assertTrue(StereoElementFactory.using2DCoordinates(m) .interpretProjections(Projection.Fischer) .createAll() .isEmpty()); assertTrue(StereoElementFactory.using2DCoordinates(m) .interpretProjections(Projection.Chair) .createAll() .isEmpty()); assertFalse(StereoElementFactory.using2DCoordinates(m) .interpretProjections(Projection.Haworth) .createAll() .isEmpty());
.isEmpty()); assertTrue(StereoElementFactory.using2DCoordinates(m) .interpretProjections(Projection.Fischer) .createAll() .isEmpty()); assertTrue(StereoElementFactory.using2DCoordinates(m) .interpretProjections(Projection.Haworth) .createAll() .isEmpty()); assertFalse(StereoElementFactory.using2DCoordinates(m) .interpretProjections(Projection.Chair) .createAll() .isEmpty());