test_class.file: descriptor/qsarmolecular/src/test/java/org/openscience/cdk/qsar/descriptors/molecular/VABCDescriptorTest.java
test_class.identifier: VABCDescriptorTest
test_class.superclass: extends MolecularDescriptorTest
test_case.body: @Test
      public void testIronChloride() throws InvalidSmilesException, CDKException {
          IAtomContainer ironChloride = new SmilesParser(SilentChemObjectBuilder.getInstance()).parseSmiles("Cl[Fe]Cl");
          Assert.assertEquals(Double.NaN, ((DoubleResult) descriptor.calculate(ironChloride).getValue()).doubleValue(),
                  0.01);
      }
test_case.class_method_signature: VABCDescriptorTest.testIronChloride()
test_case.full_signature: @Test public void testIronChloride()
test_case.identifier: testIronChloride
test_case.invocations: parseSmiles getInstance assertEquals doubleValue getValue calculate
test_case.modifiers: @Test public
test_case.parameters: ()
test_case.return: void
test_case.signature: void testIronChloride()
focal_class.file: descriptor/qsarmolecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular/VABCDescriptor.java
focal_class.identifier: VABCDescriptor
focal_class.interfaces: implements IMolecularDescriptor
focal_class.class_method_signature: VABCDescriptor.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: VABCDescriptor.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: VABCDescriptor.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: VABCDescriptor.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: VABCDescriptor.getDummyDescriptorValue(Exception e)
focal_class.full_signature: private DescriptorValue getDummyDescriptorValue(Exception e)
focal_class.identifier: getDummyDescriptorValue
focal_class.modifiers: private
focal_class.parameters: (Exception e)
focal_class.return: DescriptorValue
focal_class.signature: DescriptorValue getDummyDescriptorValue(Exception e)
focal_class.class_method_signature: VABCDescriptor.calculate(IAtomContainer atomContainer)
focal_class.full_signature: @Override public DescriptorValue calculate(IAtomContainer atomContainer)
focal_class.identifier: calculate
focal_class.modifiers: @Override public
focal_class.parameters: (IAtomContainer atomContainer)
focal_class.return: DescriptorValue
focal_class.signature: DescriptorValue calculate(IAtomContainer atomContainer)
focal_class.class_method_signature: VABCDescriptor.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: VABCDescriptor.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: VABCDescriptor.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.superclass: extends AbstractMolecularDescriptor
focal_method.body: @Override
      public DescriptorValue calculate(IAtomContainer atomContainer) {
          double volume;
          try {
              // clone: don't mod original
              volume = VABCVolume.calculate(clone(atomContainer));
          } catch (CDKException exception) {
              return getDummyDescriptorValue(exception);
          }
  
          return new DescriptorValue(getSpecification(), getParameterNames(), getParameters(), new DoubleResult(volume),
                  getDescriptorNames());
      }
focal_method.class_method_signature: VABCDescriptor.calculate(IAtomContainer atomContainer)
focal_method.full_signature: @Override public DescriptorValue calculate(IAtomContainer atomContainer)
focal_method.identifier: calculate
focal_method.invocations: calculate clone getDummyDescriptorValue getSpecification getParameterNames getParameters getDescriptorNames
focal_method.modifiers: @Override public
focal_method.parameters: (IAtomContainer atomContainer)
focal_method.return: DescriptorValue
focal_method.signature: DescriptorValue calculate(IAtomContainer atomContainer)