diff --git a/Code/Demos/SWIG/java_example/WrapperTests.java b/Code/Demos/SWIG/java_example/WrapperTests.java index cb220b648..e20b7ab85 100644 --- a/Code/Demos/SWIG/java_example/WrapperTests.java +++ b/Code/Demos/SWIG/java_example/WrapperTests.java @@ -284,6 +284,19 @@ public class WrapperTests { assertEquals(tmp,24.237,0.001); } + @Test public void testDescriptors3() { + ROMol m1,m2,m3; + m1 = RDKFuncs.MolFromSmiles("C1=CC=CC=C1"); + m2 = RDKFuncs.MolFromSmiles("C1=CC=CC=N1"); + m3 = RDKFuncs.MolFromSmiles("C1=CC=CC=C1CC(=O)O"); + double tmp; + tmp=RDKFuncs.calcTPSA(m1); + assertEquals(tmp,0,0.01); + tmp=RDKFuncs.calcTPSA(m2); + assertEquals(tmp,12.89,0.01); + tmp=RDKFuncs.calcTPSA(m3); + assertEquals(tmp,37.30,0.01); + } /*@Test*/ public void testMemory2() { ChemicalReaction rxn; rxn=RDKFuncs.ReactionFromSmarts("[OH][C:1]=[O:2].[N!H0:3]>>[N:3][C:1]=[O:2]");