Skip to content

HTTPS clone URL

Subversion checkout URL

You can clone with HTTPS or Subversion.

Download ZIP
Browse files

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>
  • Loading branch information...
commit 890d0f573ccd7ca32bd6fa9a8725ecfd2474af63 1 parent bb431e3
Egon Willighagen egonw authored rajarshi committed
16 src/test/org/openscience/cdk/atomtype/CDKAtomTypeMatcherSMILESTest.java
View
@@ -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());
+ }
+ }
}
Please sign in to comment.
Something went wrong with that request. Please try again.