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Assert the compound is aromatic (fixes false negative)
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Signed-off-by: Rajarshi  Guha <rajarshi.guha@gmail.com>
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egonw authored and rajarshi committed Aug 15, 2010
1 parent 7959947 commit d1da527
Showing 1 changed file with 1 addition and 1 deletion.
Expand Up @@ -808,7 +808,7 @@ public void testAromaticNOxide() throws Exception {
SmilesParser sp = new SmilesParser(DefaultChemObjectBuilder.getInstance());
IMolecule mol = sp.parseSmiles("O=n1ccccc1");
AtomContainerManipulator.percieveAtomTypesAndConfigureAtoms(mol);
Assert.assertFalse(CDKHueckelAromaticityDetector.detectAromaticity(mol));
Assert.assertTrue(CDKHueckelAromaticityDetector.detectAromaticity(mol));
for (IAtom atom : mol.atoms()) {
if (atom.getSymbol().equals("O")) continue;
Assert.assertTrue(atom.getSymbol() + " was not aromatic but should have been", atom.getFlag(CDKConstants.ISAROMATIC));
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