CircularFingerprinter extends AbstractFingerprinter implements IFingerprinter { public void setPerceiveStereo(boolean val) { this.optPerceiveStereo = val; } CircularFingerprinter();  CircularFingerprinter(int classType);  CircularFingerprinter(int classType, int len); void setPerceiveStereo(boolean val); void calculate(IAtomContainer mol); int getFPCount(); FP getFP(int N); @Override IBitFingerprint getBitFingerprint(IAtomContainer mol); @Override ICountFingerprint getCountFingerprint(IAtomContainer mol); @Override Map<String, Integer> getRawFingerprint(IAtomContainer mol); @Override int getSize(); static final int CLASS_ECFP0; static final int CLASS_ECFP2; static final int CLASS_ECFP4; static final int CLASS_ECFP6; static final int CLASS_FCFP0; static final int CLASS_FCFP2; static final int CLASS_FCFP4; static final int CLASS_FCFP6; }
@Test public void testUseStereoElements() throws CDKException { final String smiles1 = "CC[C@@H](C)O"; final String smiles2 = "CC[C@H](O)C"; final String molfile = "\n" + " CDK 10121722462D \n" + "\n" + " 5 4 0 0 0 0 999 V2000\n" + " -4.1837 2.6984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n" + " -3.4692 3.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n" + " -2.7547 2.6984 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0\n" + " -2.0403 3.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0\n" + " -2.7547 1.8734 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0\n" + " 1 2 1 0 0 0 0\n" + " 2 3 1 0 0 0 0\n" + " 3 4 1 0 0 0 0\n" + " 3 5 1 1 0 0 0\n" + "M END\n"; IChemObjectBuilder bldr = SilentChemObjectBuilder.getInstance(); MDLV2000Reader mdlr = new MDLV2000Reader(new StringReader(molfile)); SmilesParser smipar = new SmilesParser(bldr); IAtomContainer mol1 = smipar.parseSmiles(smiles1); IAtomContainer mol2 = smipar.parseSmiles(smiles2); IAtomContainer mol3 = mdlr.read(bldr.newAtomContainer()); CircularFingerprinter fpr = new CircularFingerprinter(); fpr.setPerceiveStereo(true); org.hamcrest.MatcherAssert.assertThat(fpr.getFingerprint(mol1), is(fpr.getFingerprint(mol2))); org.hamcrest.MatcherAssert.assertThat(fpr.getFingerprint(mol2), is(not(fpr.getFingerprint(mol3)))); fpr.setPerceiveStereo(false); org.hamcrest.MatcherAssert.assertThat(fpr.getFingerprint(mol1), is(fpr.getFingerprint(mol2))); org.hamcrest.MatcherAssert.assertThat(fpr.getFingerprint(mol2), is(fpr.getFingerprint(mol3))); }