test_class.file: descriptor/qsarmolecular/src/test/java/org/openscience/cdk/qsar/descriptors/molecular/WeightedPathDescriptorTest.java
test_class.identifier: WeightedPathDescriptorTest
test_class.superclass: extends MolecularDescriptorTest
test_case.body: @Test
      public void testWeightedPathDescriptor() throws ClassNotFoundException, CDKException, Exception {
          SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
          IAtomContainer mol = null;
          DescriptorValue value = null;
          DoubleArrayResult result = null;
  
          mol = sp.parseSmiles("CCCC");
          value = descriptor.calculate(mol);
          result = (DoubleArrayResult) value.getValue();
          Assert.assertEquals(6.871320, result.get(0), 0.000001);
          Assert.assertEquals(1.717830, result.get(1), 0.000001);
          Assert.assertEquals(0.0, result.get(2), 0.000001);
          Assert.assertEquals(0.0, result.get(3), 0.000001);
          Assert.assertEquals(0.0, result.get(4), 0.000001);
  
          String filename = "data/mdl/wpo.sdf";
          InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
          ISimpleChemObjectReader reader = new MDLV2000Reader(ins);
          IChemFile content = (IChemFile) reader.read(new org.openscience.cdk.ChemFile());
          List cList = ChemFileManipulator.getAllAtomContainers(content);
          mol = (IAtomContainer) cList.get(0);
          mol = AtomContainerManipulator.removeHydrogens(mol);
  
          value = descriptor.calculate(mol);
          result = (DoubleArrayResult) value.getValue();
          Assert.assertEquals(18.42026, result.get(0), 0.00001);
          Assert.assertEquals(1.842026, result.get(1), 0.00001);
          Assert.assertEquals(13.45733, result.get(2), 0.00001);
          Assert.assertEquals(13.45733, result.get(3), 0.00001);
          Assert.assertEquals(0, result.get(4), 0.00001);
  
          filename = "data/mdl/wpn.sdf";
          ins = this.getClass().getClassLoader().getResourceAsStream(filename);
          reader = new MDLV2000Reader(ins);
          content = (IChemFile) reader.read(new org.openscience.cdk.ChemFile());
          cList = ChemFileManipulator.getAllAtomContainers(content);
          mol = (IAtomContainer) cList.get(0);
          mol = AtomContainerManipulator.removeHydrogens(mol);
          value = descriptor.calculate(mol);
          result = (DoubleArrayResult) value.getValue();
          Assert.assertEquals(26.14844, result.get(0), 0.00001);
          Assert.assertEquals(1.867746, result.get(1), 0.00001);
          Assert.assertEquals(19.02049, result.get(2), 0.00001);
          Assert.assertEquals(0, result.get(3), 0.000001);
          Assert.assertEquals(19.02049, result.get(4), 0.00001);
  
      }
test_case.class_method_signature: WeightedPathDescriptorTest.testWeightedPathDescriptor()
test_case.full_signature: @Test public void testWeightedPathDescriptor()
test_case.identifier: testWeightedPathDescriptor
test_case.invocations: getInstance parseSmiles calculate getValue assertEquals get assertEquals get assertEquals get assertEquals get assertEquals get getResourceAsStream getClassLoader getClass read getAllAtomContainers get removeHydrogens calculate getValue assertEquals get assertEquals get assertEquals get assertEquals get assertEquals get getResourceAsStream getClassLoader getClass read getAllAtomContainers get removeHydrogens calculate getValue assertEquals get assertEquals get assertEquals get assertEquals get assertEquals get
test_case.modifiers: @Test public
test_case.parameters: ()
test_case.return: void
test_case.signature: void testWeightedPathDescriptor()
focal_class.declarator: NAMES = {"WTPT-1", "WTPT-2", "WTPT-3", "WTPT-4", "WTPT-5"}
focal_class.modifier: private static final
focal_class.original_string: private static final String[] NAMES = {"WTPT-1", "WTPT-2", "WTPT-3", "WTPT-4", "WTPT-5"};
focal_class.type: String[]
focal_class.var_name: NAMES
focal_class.file: descriptor/qsarmolecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular/WeightedPathDescriptor.java
focal_class.identifier: WeightedPathDescriptor
focal_class.interfaces: implements IMolecularDescriptor
focal_class.class_method_signature: WeightedPathDescriptor.WeightedPathDescriptor()
focal_class.full_signature: public  WeightedPathDescriptor()
focal_class.identifier: WeightedPathDescriptor
focal_class.modifiers: public
focal_class.parameters: ()
focal_class.signature:  WeightedPathDescriptor()
focal_class.class_method_signature: WeightedPathDescriptor.getSpecification()
focal_class.full_signature: @Override public DescriptorSpecification getSpecification()
focal_class.identifier: getSpecification
focal_class.modifiers: @Override public
focal_class.parameters: ()
focal_class.return: DescriptorSpecification
focal_class.signature: DescriptorSpecification getSpecification()
focal_class.class_method_signature: WeightedPathDescriptor.setParameters(Object[] params)
focal_class.full_signature: @Override public void setParameters(Object[] params)
focal_class.identifier: setParameters
focal_class.modifiers: @Override public
focal_class.parameters: (Object[] params)
focal_class.return: void
focal_class.signature: void setParameters(Object[] params)
focal_class.class_method_signature: WeightedPathDescriptor.getParameters()
focal_class.full_signature: @Override public Object[] getParameters()
focal_class.identifier: getParameters
focal_class.modifiers: @Override public
focal_class.parameters: ()
focal_class.return: Object[]
focal_class.signature: Object[] getParameters()
focal_class.class_method_signature: WeightedPathDescriptor.getDescriptorNames()
focal_class.full_signature: @Override public String[] getDescriptorNames()
focal_class.identifier: getDescriptorNames
focal_class.modifiers: @Override public
focal_class.parameters: ()
focal_class.return: String[]
focal_class.signature: String[] getDescriptorNames()
focal_class.class_method_signature: WeightedPathDescriptor.getParameterNames()
focal_class.full_signature: @Override public String[] getParameterNames()
focal_class.identifier: getParameterNames
focal_class.modifiers: @Override public
focal_class.parameters: ()
focal_class.return: String[]
focal_class.signature: String[] getParameterNames()
focal_class.class_method_signature: WeightedPathDescriptor.getParameterType(String name)
focal_class.full_signature: @Override public Object getParameterType(String name)
focal_class.identifier: getParameterType
focal_class.modifiers: @Override public
focal_class.parameters: (String name)
focal_class.return: Object
focal_class.signature: Object getParameterType(String name)
focal_class.class_method_signature: WeightedPathDescriptor.calculate(IAtomContainer container)
focal_class.full_signature: @Override public DescriptorValue calculate(IAtomContainer container)
focal_class.identifier: calculate
focal_class.modifiers: @Override public
focal_class.parameters: (IAtomContainer container)
focal_class.return: DescriptorValue
focal_class.signature: DescriptorValue calculate(IAtomContainer container)
focal_class.class_method_signature: WeightedPathDescriptor.getDescriptorResultType()
focal_class.full_signature: @Override public IDescriptorResult getDescriptorResultType()
focal_class.identifier: getDescriptorResultType
focal_class.modifiers: @Override public
focal_class.parameters: ()
focal_class.return: IDescriptorResult
focal_class.signature: IDescriptorResult getDescriptorResultType()
focal_class.class_method_signature: WeightedPathDescriptor.getPathWeights(List<List<?>> pathList, IAtomContainer atomContainer)
focal_class.full_signature: private double[] getPathWeights(List<List<?>> pathList, IAtomContainer atomContainer)
focal_class.identifier: getPathWeights
focal_class.modifiers: private
focal_class.parameters: (List<List<?>> pathList, IAtomContainer atomContainer)
focal_class.return: double[]
focal_class.signature: double[] getPathWeights(List<List<?>> pathList, IAtomContainer atomContainer)
focal_class.superclass: extends AbstractMolecularDescriptor
focal_method.body: public WeightedPathDescriptor() {}
focal_method.class_method_signature: WeightedPathDescriptor.WeightedPathDescriptor()
focal_method.full_signature: public  WeightedPathDescriptor()
focal_method.identifier: WeightedPathDescriptor
focal_method.modifiers: public
focal_method.parameters: ()
focal_method.signature:  WeightedPathDescriptor()