more mdl reader writer tests

Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com>
cdk · May 12, 2010 · 353f938 · 353f938
1 parent 3b974e6
commit 353f938
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diff --git a/src/test/data/mdl/ChEBI_26120.mol b/src/test/data/mdl/ChEBI_26120.mol
@@ -53,7 +53,7 @@
   8 10  1  0  0  0  0
   9 11  1  0  0  0  0
   9 12  1  0  0  0  0
- 10 13  2  3  0  0  0
+ 10 13  2  4  0  0  0
  10 14  1  0  0  0  0
  11 15  1  0  0  0  0
  13 16  1  0  0  0  0

diff --git a/src/test/data/mdl/a-pinene-with-undefined-stereo.mol b/src/test/data/mdl/a-pinene-with-undefined-stereo.mol
@@ -0,0 +1,26 @@
+a-pinen.mol
+  ChemDraw08319810042D
+
+ 10 11  0  0  0  0  0  0  0  0  1 V2000
+   -2.0500   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.7500   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.5500   -1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.7500   -1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.7500   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.8100   -1.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.3625    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.0500    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.9375    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.6625    1.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  1  3  0  0  0
+  1  3  1  4  0  0  0
+  3  4  1  0  0  0  0
+  2  5  1  0  0  0  0
+  5  6  2  0  0  0  0
+  4  6  1  0  0  0  0
+  2  7  1  0  0  0  0
+  3  7  1  0  0  0  0
+  5  8  1  0  0  0  0
+  7  9  1  0  0  0  0
+  7 10  1  0  0  0  0
+M  END
diff --git a/src/test/org/openscience/cdk/io/MDLReaderTest.java b/src/test/org/openscience/cdk/io/MDLReaderTest.java
@@ -193,4 +193,17 @@ public class MDLReaderTest extends SimpleChemObjectReaderTest {
     	Assert.assertNull(mol);
     }
 
+
+    @Test public void testUndefinedStereo() throws Exception {
+        String filename = "data/mdl/ChEBI_26120.mol";
+        logger.info("Testing: " + filename);
+        InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
+        MDLReader reader = new MDLReader(ins, Mode.RELAXED);
+        IMolecule mol = (IMolecule)reader.read(new NNMolecule());
+        Assert.assertEquals(IBond.Stereo.E_OR_Z,mol.getBond(1).getStereo());
+        Assert.assertEquals(IBond.Stereo.E_OR_Z,mol.getBond(6).getStereo());
+        Assert.assertEquals(IBond.Stereo.E_OR_Z,mol.getBond(7).getStereo());
+        Assert.assertEquals(IBond.Stereo.UP_OR_DOWN,mol.getBond(11).getStereo());
+    }
+
 }
diff --git a/src/test/org/openscience/cdk/io/MDLV2000ReaderTest.java b/src/test/org/openscience/cdk/io/MDLV2000ReaderTest.java
@@ -575,6 +575,7 @@ public class MDLV2000ReaderTest extends SimpleChemObjectReaderTest {
         Assert.assertEquals(IBond.Stereo.E_OR_Z,mol.getBond(1).getStereo());
         Assert.assertEquals(IBond.Stereo.E_OR_Z,mol.getBond(6).getStereo());
         Assert.assertEquals(IBond.Stereo.E_OR_Z,mol.getBond(7).getStereo());
+        Assert.assertEquals(IBond.Stereo.UP_OR_DOWN,mol.getBond(11).getStereo());
     }
 
     /**