@Test public void testGetCountableMACCSSMARTSSubstructureSet() throws Exception { String[] smarts = null; smarts = StandardSubstructureSets.getCountableMACCSSMARTS(); Assert.assertNotNull(smarts); Assert.assertEquals(142, smarts.length); // currently fragment pattern is ignored }
@Test public void testCountableMACCSBinary2() throws Exception { SmilesParser parser = new SmilesParser(SilentChemObjectBuilder.getInstance()); IFingerprinter printer = new SubstructureFingerprinter(StandardSubstructureSets.getCountableMACCSSMARTS()); IAtomContainer mol; BitSet bs;
@Test public void testCountableMACCSBinary_Rings() throws Exception { SmilesParser parser = new SmilesParser(SilentChemObjectBuilder.getInstance()); IFingerprinter printer = new SubstructureFingerprinter(StandardSubstructureSets.getCountableMACCSSMARTS()); IAtomContainer mol; BitSet bs;
@Test public void testSize() throws Exception { SubstructureFingerprinter fp = new SubstructureFingerprinter(); Assert.assertEquals(307, fp.getSize()); fp = new SubstructureFingerprinter(StandardSubstructureSets.getFunctionalGroupSMARTS()); Assert.assertEquals(307, fp.getSize()); fp = new SubstructureFingerprinter(StandardSubstructureSets.getCountableMACCSSMARTS()); Assert.assertEquals(142, fp.getSize()); }
IFingerprinter printer = new SubstructureFingerprinter(StandardSubstructureSets.getCountableMACCSSMARTS()); Assert.assertEquals(142, printer.getSize());
@Test public void testCountableMACCSCount2() throws Exception { SmilesParser parser = new SmilesParser(SilentChemObjectBuilder.getInstance()); IFingerprinter printer = new SubstructureFingerprinter(StandardSubstructureSets.getCountableMACCSSMARTS()); IAtomContainer mol; ICountFingerprint cfp;
@Test public void testCountableMACCSCount_Rings() throws Exception { SmilesParser parser = new SmilesParser(SilentChemObjectBuilder.getInstance()); IFingerprinter printer = new SubstructureFingerprinter(StandardSubstructureSets.getCountableMACCSSMARTS()); IAtomContainer mol; ICountFingerprint cfp;