TaeAminoAcidDescriptor extends AbstractMolecularDescriptor implements IMolecularDescriptor { public TaeAminoAcidDescriptor() { nametrans.put("a", "ala"); nametrans.put("c", "cys"); nametrans.put("d", "asp"); nametrans.put("e", "glu"); nametrans.put("f", "phe"); nametrans.put("g", "gly"); nametrans.put("h", "his"); nametrans.put("i", "ile"); nametrans.put("k", "lys"); nametrans.put("l", "leu"); nametrans.put("m", "met"); nametrans.put("n", "asn"); nametrans.put("p", "pro"); nametrans.put("q", "gln"); nametrans.put("r", "arg"); nametrans.put("s", "ser"); nametrans.put("t", "thr"); nametrans.put("v", "val"); nametrans.put("w", "trp"); nametrans.put("y", "tyr"); loadTAEParams(); } TaeAminoAcidDescriptor(); @Override DescriptorSpecification getSpecification(); @Override void setParameters(Object[] params); @Override Object[] getParameters(); @Override String[] getDescriptorNames(); @Override String[] getParameterNames(); @Override Object getParameterType(String name); @Override DescriptorValue calculate(IAtomContainer container); @Override IDescriptorResult getDescriptorResultType();  }
@Test public void testTaeAminoAcidDescriptor() throws ClassNotFoundException, CDKException, Exception { IBioPolymer pepseq = ProteinBuilderTool.createProtein("ACDEFGH", SilentChemObjectBuilder.getInstance()); DescriptorValue result = descriptor.calculate(pepseq); DoubleArrayResult dar = (DoubleArrayResult) result.getValue(); Assert.assertEquals(147, dar.length()); }