diff --git a/src/main/org/openscience/cdk/dict/data/descriptor-algorithms.owl b/src/main/org/openscience/cdk/dict/data/descriptor-algorithms.owl
index 02f1289c7e8..8320ab2c4ee 100644
--- a/src/main/org/openscience/cdk/dict/data/descriptor-algorithms.owl
+++ b/src/main/org/openscience/cdk/dict/data/descriptor-algorithms.owl
@@ -2493,7 +2493,7 @@
2010-08-31
- Characterizes molecular complexity in terms of carbon hybridization states
+ Characterizes molecular complexity in terms of carbon hybridization states.
This descriptor is designed to give a simple characterization of molecular
diff --git a/src/main/org/openscience/cdk/qsar/descriptors/molecular/HybridizationRatioDescriptor.java b/src/main/org/openscience/cdk/qsar/descriptors/molecular/HybridizationRatioDescriptor.java
index d4e7f78c540..5817dab9368 100644
--- a/src/main/org/openscience/cdk/qsar/descriptors/molecular/HybridizationRatioDescriptor.java
+++ b/src/main/org/openscience/cdk/qsar/descriptors/molecular/HybridizationRatioDescriptor.java
@@ -1,10 +1,7 @@
/*
- * $RCSfile$
- * $Author$
- * $Date$
- * $Revision$
*
- * Copyright (C) 2004-2007 The Chemistry Development Kit (CDK) project
+ *
+ * Copyright (C) 2010 Rajarshi Guha
*
* Contact: cdk-devel@lists.sourceforge.net
*
@@ -38,7 +35,7 @@
import org.openscience.cdk.tools.manipulator.AtomContainerManipulator;
/**
- * IDescriptor that reports the fraction of sp3 carbons to sp2 carbons.
+ * {@link IDescriptor} that reports the fraction of sp3 carbons to sp2 carbons.
*
* Note that it only considers carbon atoms and rather than use a simple ratio
* it reports the value of Nsp3/ (Nsp3 + Nsp2).
@@ -56,23 +53,15 @@
public class HybridizationRatioDescriptor implements IMolecularDescriptor {
/**
- * Constructor for the WeightDescriptor object.
+ * Constructor for the HybridizationRatioDescriptor object.
*/
public HybridizationRatioDescriptor() {
}
/**
- * Returns a Map
which specifies which descriptor is implemented by this class.
- *
- * These fields are used in the map:
- *
- * - Specification-Reference: refers to an entry in a unique dictionary
- *
- Implementation-Title: anything
- *
- Implementation-Identifier: a unique identifier for this version of
- * this class
- *
- Implementation-Vendor: CDK, JOELib, or anything else
- *
+ * Returns a {@link Map} which specifies which descriptor is implemented by this class.
*
+ * @inheritDoc
* @return An object containing the descriptor specification
*/
@TestMethod("testGetSpecification")
@@ -85,7 +74,7 @@ public DescriptorSpecification getSpecification() {
}
/**
- * Sets the parameters attribute of the WeightDescriptor object.
+ * Sets the parameters attribute of the HybridizationRatioDescriptor object.
*
* @param params The new parameters value
* @throws org.openscience.cdk.exception.CDKException
@@ -99,7 +88,9 @@ public void setParameters(Object[] params) throws CDKException {
/**
- * Gets the parameters attribute of the WeightDescriptor object.
+ * Gets the parameters attribute of the HybridizationRatioDescriptor object.
+ *
+ * This descriptor takes no parameters
*
* @return The parameters value
* @see #setParameters
@@ -114,6 +105,12 @@ public String[] getDescriptorNames() {
return new String[]{"HybRatio"};
}
+ /**
+ * @inheritDoc
+ *
+ * @param e
+ * @return
+ */
private DescriptorValue getDummyDescriptorValue(Exception e) {
return new DescriptorValue(getSpecification(), getParameterNames(),
getParameters(), new DoubleResult(Double.NaN), getDescriptorNames(), e);
@@ -121,10 +118,10 @@ private DescriptorValue getDummyDescriptorValue(Exception e) {
/**
- * Calculate the weight of specified element type in the supplied {@link org.openscience.cdk.interfaces.IAtomContainer}.
+ * Calculate sp3/sp2 hybridization ratio in the supplied {@link org.openscience.cdk.interfaces.IAtomContainer}.
*
* @param container The AtomContainer for which this descriptor is to be calculated.
- * @return The total weight of atoms of the specified element type
+ * @return The ratio of sp3 to sp2 carbons
*/
@TestMethod("testCalculate_IAtomContainer")
public DescriptorValue calculate(IAtomContainer container) {
@@ -166,7 +163,9 @@ public IDescriptorResult getDescriptorResultType() {
/**
- * Gets the parameterNames attribute of the WeightDescriptor object.
+ * Gets the parameterNames attribute of the HybridizationRatioDescriptor object.
+ *
+ * This descriptor takes no parameters
*
* @return The parameterNames value
*/
@@ -179,7 +178,9 @@ public String[] getParameterNames() {
/**
* Gets the parameterType attribute of the HybridizationRatioDescriptor object.
*
- * @param name Description of the Parameter
+ * This descriptor takes no parameters
+ *
+ * @param name the parameter name
* @return An Object whose class is that of the parameter requested
*/
@TestMethod("testGetParameterType_String")
diff --git a/src/test/org/openscience/cdk/qsar/descriptors/molecular/HybridizationRatioDescriptorTest.java b/src/test/org/openscience/cdk/qsar/descriptors/molecular/HybridizationRatioDescriptorTest.java
index ef6f587dce8..4160e0f3da4 100644
--- a/src/test/org/openscience/cdk/qsar/descriptors/molecular/HybridizationRatioDescriptorTest.java
+++ b/src/test/org/openscience/cdk/qsar/descriptors/molecular/HybridizationRatioDescriptorTest.java
@@ -1,9 +1,5 @@
-/* $RCSfile$
- * $Author$
- * $Date$
- * $Revision$
- *
- * Copyright (C) 2004-2007 The Chemistry Development Kit (CDK) project
+/*
+ * Copyright (C) 2010 Rajarshi Guha
*
* Contact: cdk-devel@lists.sourceforge.net
*
@@ -32,7 +28,7 @@
import org.openscience.cdk.smiles.SmilesParser;
/**
- * TestSuite that runs a test for the HybridizationRatioDescriptor.
+ * TestSuite that runs a test for the {@link HybridizationRatioDescriptor}.
*
* @cdk.module test-qsarmolecular
*/
@@ -59,4 +55,11 @@ public void testHybRatioDescriptor2() throws Exception {
IAtomContainer mol = sp.parseSmiles("c1ccccc1");
Assert.assertEquals(0.0, ((DoubleResult) descriptor.calculate(mol).getValue()).doubleValue(), 0.1);
}
+
+ @Test
+ public void testHybRatioDescriptor3() throws Exception {
+ SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
+ IAtomContainer mol = sp.parseSmiles("[H]C#N");
+ Assert.assertEquals(Double.NaN, ((DoubleResult) descriptor.calculate(mol).getValue()).doubleValue(), 0.1);
+ }
}
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