diff --git a/plugins/net.bioclipse.ds.adme/src/net/bioclipse/ds/adme/impl/LogPTest.java b/plugins/net.bioclipse.ds.adme/src/net/bioclipse/ds/adme/impl/LogPTest.java index c547c81e..c34b6920 100644 --- a/plugins/net.bioclipse.ds.adme/src/net/bioclipse/ds/adme/impl/LogPTest.java +++ b/plugins/net.bioclipse.ds.adme/src/net/bioclipse/ds/adme/impl/LogPTest.java @@ -79,12 +79,18 @@ protected List doRunTest( ICDKMolecule cdkmol, DescriptorValue res= descriptor.calculate( ac); DoubleResult val = (DoubleResult) res.getValue(); double result=val.doubleValue(); - results.add(new net.bioclipse.ds.model.result.DoubleResult( + if (Double.isNaN(result)) + results.add(new net.bioclipse.ds.model.result.DoubleResult( "XLogP" , result - , ITestResult.INFORMATIVE)); - - + , ITestResult.ERROR)); + else{ + results.add(new net.bioclipse.ds.model.result.DoubleResult( + "XLogP" + , result + , ITestResult.INFORMATIVE)); + logger.debug(" XLogP" + "=" + result); + } /* * ALOGP */ @@ -108,10 +114,18 @@ protected List doRunTest( ICDKMolecule cdkmol, for (int i=0; i< res2.getNames().length;i++){ String name = res2.getNames()[i]; double value = val2.get( i ); - if (i!=1) //Skip alogp2, which is just the squared alogp - results.add(new net.bioclipse.ds.model.result.DoubleResult( - name, value, ITestResult.INFORMATIVE)); -// results.add(new SimpleResult(name + ": " + value, ITestResult.INFORMATIVE)); + + //Skip alogp2, which is just the squared alogp + if (i!=1){ + if (Double.isNaN(value)) + results.add(new net.bioclipse.ds.model.result.DoubleResult( + name, value, ITestResult.ERROR)); + else{ + results.add(new net.bioclipse.ds.model.result.DoubleResult( + name, value, ITestResult.INFORMATIVE)); + logger.debug(" " + name + "=" + value); + } + } } return results;