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Test that three valent nitrogen cations (radical) are not allow to be…

… aromatic [bug:1332]

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
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commit 047b5e3eed4dfb13110b1afe6d83bfc6e6d218b7 1 parent f66a59a
@johnmay johnmay authored egonw committed
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11 base/test-standard/src/test/java/org/openscience/cdk/aromaticity/DaylightModelTest.java
@@ -196,6 +196,17 @@
-1, -1, -1, -1, -1);
}
+ /**
+ * A 3 valent nitrogen cation should be aromatic, otherwise when we make it
+ * lower case we can not convert it back.
+ *
+ * @cdk.bug 1332
+ */
+ @Test public void abnormalValence_nitrogenCation() throws Exception {
+ test(smiles("C1=CC(=C([N+]=C1)N)[N+](=O)[O-]"),
+ 1, 1, 1, 1, -1, 1, -1, -1, -1, -1);
+ }
+
static IAtomContainer addHydrogens(IAtomContainer container) throws CDKException {
AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(container);
CDKHydrogenAdder.getInstance(container.getBuilder()).addImplicitHydrogens(container);
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