/** * Initializes an empty RGroupQuery. * * @return a new empty RGroupQuery */ private IRGroupQuery newRGroupQuery(IChemObjectBuilder builder) { IRGroupQuery rgrpQuery = new RGroupQuery(DefaultChemObjectBuilder.getInstance()); rgrpQuery.setRootStructure(builder.newInstance(IAtomContainer.class)); rgrpQuery .setRootAttachmentPoints(new HashMap<IAtom, Map<Integer, IBond>>()); rgrpQuery.setRGroupDefinitions(new HashMap<Integer, RGroupList>()); return rgrpQuery; }
rgrpQuery.setRGroupDefinitions(new HashMap<Integer, RGroupList>());