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make sure that the global EmbedParameter objects are not writeable from Java (#1824)

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This commit is contained in:
Greg Landrum
2018-04-17 13:37:04 +02:00
committed by GitHub
parent 10496f750f
commit 404df80b8a
2 changed files with 45 additions and 3 deletions
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14
Code/JavaWrappers/gmwrapper/src-test/org/RDKit/DistanceGeometryTests.java
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@@ -481,13 +481,21 @@ public class DistanceGeometryTests extends GraphMolTest {
ROMol ref=RWMol.MolFromMolFile(molFile.getPath(), true, false);;
ROMol test = RWMol.MolFromSmiles("OCCC").addHs(false,false);
assertTrue(test.getNumAtoms()==ref.getNumAtoms());
EmbedParameters eps = RDKFuncs.getETKDG();
EmbedParameters eps = new EmbedParameters(RDKFuncs.getETKDG());
eps.setRandomSeed(42);
int cid = DistanceGeom.EmbedMolecule(test,eps);
assertTrue(cid>-1);
double ssd;
ssd = test.alignMol(ref);
assertTrue(ssd < 0.1);
// make sure we didn't change the global params
EmbedParameters eps2 = RDKFuncs.getETKDG();
cid = DistanceGeom.EmbedMolecule(test,eps2);
assertTrue(cid>-1);
ssd = test.alignMol(ref);
assertTrue(ssd > 0.1);
}
@Test
public void test9ETDGParams2() {
@@ -520,10 +528,10 @@ public class DistanceGeometryTests extends GraphMolTest {
assertTrue(ssd < 0.1);
}
public static void main(String args[]) {
System.out.print("STARTING\n");
org.junit.runner.JUnitCore.main("org.RDKit.DistanceGeometryTests");
System.out.print("FINISHED\n");
}
}