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Added unit tests for SMILES with failing atom typing, from email on t…

…he cdk-devel mailing list June 11 2010

Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com>
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commit 890d0f573ccd7ca32bd6fa9a8725ecfd2474af63 1 parent bb431e3
@egonw egonw authored rajarshi committed
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16 src/test/org/openscience/cdk/atomtype/CDKAtomTypeMatcherSMILESTest.java
@@ -125,4 +125,20 @@
Assert.assertEquals("Pt.4", mol1.getAtom(0).getAtomTypeName());
}
+ @Test public void testAmineOxide() throws Exception {
+ String smiles = "CN(C)(=O)CCC=C2c1ccccc1CCc3ccccc23";
+
+ IMolecule mol = smilesParser.parseSmiles(smiles);
+ Assert.assertEquals("N.oxide", mol.getAtom(1).getAtomTypeName());
+ }
+
+ @Test public void testYetAnotherNitrogen() throws Exception {
+ String smiles = "CCCN1CC(CSC)CC2C1Cc3c[nH]c4cccc2c34";
+
+ IMolecule mol = smilesParser.parseSmiles(smiles);
+ IAtomType[] types = atomTypeMatcher.findMatchingAtomType(mol);
+ for (IAtomType type : types) {
+ Assert.assertNotNull(type.getAtomTypeName());
+ }
+ }
}

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