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test TPSA

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This commit is contained in:
Greg Landrum
2011-03-16 06:40:58 +00:00
parent 3510396ad0
commit 4e27c74652
1 changed files with 13 additions and 0 deletions
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13
Code/Demos/SWIG/java_example/WrapperTests.java
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@@ -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]");