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new junit test for @cdk.bug #3526295

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1 parent 42255e0 commit c5d8589a47c25adabb8cb61b33cafdf9690f3573 danielszisz committed May 24, 2012
Showing with 24 additions and 0 deletions.
  1. +24 −0 src/test/org/openscience/cdk/modeling/builder3d/ForceFieldConfiguratorTest.java
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24 src/test/org/openscience/cdk/modeling/builder3d/ForceFieldConfiguratorTest.java
@@ -249,6 +249,10 @@ public void testAssignAtomTyps_bug_no2() throws Exception {
}
+ /**
+ *
+ * @cdk.bug #3525096
+ */
@Test
public void testAssignAtomTyps_bug_so2() throws Exception {
String smiles = "CS(=O)(=O)NC(=O)NN1CC2CCCC2C1";
@@ -280,5 +284,25 @@ public void testAssignAtomTyps_bug_nitrogenatomType() throws Exception {
assertEquals("NC=O", nitrogen1.getAtomTypeName());
}
+
+ /**
+ * @cdk.bug #3526295
+ */
+ @Test
+ public void testAssignAtomTyps_bug_amideRingAtomType() throws Exception {
+ String smiles = "O=C1N(C(=O)C(C(=O)N1)(CC)CC)C";
+ IChemObjectBuilder builder = DefaultChemObjectBuilder.getInstance();
+ SmilesParser parser = new SmilesParser(builder);
+ IAtomContainer bugmol = parser.parseSmiles(smiles);
+ forceFieldConfigurator.setForceFieldConfigurator("mmff94");
+ IAtom nitrogen1 = bugmol.getAtom(2);
+ HOSECodeGenerator hscodegen = new HOSECodeGenerator();
+ forceFieldConfigurator.configureAtom(nitrogen1,
+ hscodegen.getHOSECode(bugmol, nitrogen1, 3), false);
+ assertEquals("NC=O", nitrogen1.getAtomTypeName());
+
+ }
+
+
}

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