Fix RuleOfFiveDescriptor always pass molecular weight test

cdk · Nov 18, 2018 · e7317dc · e7317dc
1 parent 5950ab8
commit e7317dc
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Showing 2 changed files with 2 additions and 2 deletions.
diff --git a/...ar/src/main/java/org/openscience/cdk/qsar/descriptors/molecular/RuleOfFiveDescriptor.java b/...ar/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/...rc/test/java/org/openscience/cdk/qsar/descriptors/molecular/RuleOfFiveDescriptorTest.java b/...rc/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