Fix RuleOfFiveDescriptor always pass molecular weight test

k-ujihara · k-ujihara · commit e7317dc694a5 · 2018-11-19T00:58:59.000+09:00
diff --git a/descriptor/qsarmolecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular/RuleOfFiveDescriptor.java b/descriptor/qsarmolecular/src/main/java/org/openscience/cdk/qsar/descriptors/molecular/RuleOfFiveDescriptor.java
@@ -162,7 +162,7 @@ public DescriptorValue calculate(IAtomContainer mol) {
             int donors = ((IntegerResult) don.calculate(mol).getValue()).intValue();
 
             IMolecularDescriptor mw = new WeightDescriptor();
-            Object[] mwparams = {""};
+            Object[] mwparams = {"*"};
             mw.setParameters(mwparams);
             double mwvalue = ((DoubleResult) mw.calculate(mol).getValue()).doubleValue();
 
diff --git a/descriptor/qsarmolecular/src/test/java/org/openscience/cdk/qsar/descriptors/molecular/RuleOfFiveDescriptorTest.java b/descriptor/qsarmolecular/src/test/java/org/openscience/cdk/qsar/descriptors/molecular/RuleOfFiveDescriptorTest.java
@@ -51,7 +51,7 @@ public void testRuleOfFiveDescriptor() throws ClassNotFoundException, CDKExcepti
         SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
         IAtomContainer mol = sp.parseSmiles("CCCC(OCC)OCC(c1cccc2ccccc12)C4CCC(CCCO)C(CC3CNCNC3)C4"); //
         addExplicitHydrogens(mol);
-        Assert.assertEquals(2, ((IntegerResult) descriptor.calculate(mol).getValue()).intValue());
+        Assert.assertEquals(3, ((IntegerResult) descriptor.calculate(mol).getValue()).intValue());
     }
 
     @Test

Original file line number	Diff line number	Diff line change
`@@ -51,7 +51,7 @@ public void testRuleOfFiveDescriptor() throws ClassNotFoundException, CDKExcepti`
`51`	`51`	`SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());`
`52`	`52`	`IAtomContainer mol = sp.parseSmiles("CCCC(OCC)OCC(c1cccc2ccccc12)C4CCC(CCCO)C(CC3CNCNC3)C4"); //`
`53`	`53`	`addExplicitHydrogens(mol);`
`54`		`- Assert.assertEquals(2, ((IntegerResult) descriptor.calculate(mol).getValue()).intValue());`
	`54`	`+ Assert.assertEquals(3, ((IntegerResult) descriptor.calculate(mol).getValue()).intValue());`
`55`	`55`	`}`
`56`	`56`
`57`	`57`	`@Test`