Added unit test for data fields to allow to start with '>' (bug #2911…

…300). Signed-off-by: Rajarshi Guha <rajarshi.guha@gmail.com>
egonw · Dec 10, 2009 · 8e4161e · 8e4161e
1 parent d3fe073
commit 8e4161e
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diff --git a/src/test/data/mdl/bug2911300.sdf b/src/test/data/mdl/bug2911300.sdf
@@ -0,0 +1,43 @@
+
+  -ISIS-  09180213452D
+
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+    1.2724   -0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.5172    1.8517    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
+   -1.1931    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.0345   -1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   -1.1931   -0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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+    0.0345   -2.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.7897    2.3448    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.0448    0.5483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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+   -1.1931   -3.1552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+  1  2  2  0  0  0  0
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+M  END
+> <IC50_uM>
+>1
+
+$$$$
diff --git a/src/test/org/openscience/cdk/io/SDFReaderTest.java b/src/test/org/openscience/cdk/io/SDFReaderTest.java
@@ -35,7 +35,9 @@
 import org.openscience.cdk.ChemFile;
 import org.openscience.cdk.ChemModel;
 import org.openscience.cdk.Molecule;
+import org.openscience.cdk.interfaces.IChemFile;
 import org.openscience.cdk.interfaces.IChemModel;
+import org.openscience.cdk.interfaces.IChemSequence;
 import org.openscience.cdk.interfaces.IMolecule;
 import org.openscience.cdk.interfaces.IMoleculeSet;
 
@@ -164,4 +166,27 @@ public class SDFReaderTest extends SimpleChemObjectReaderTest {
         Assert.assertEquals("ola11", m.getProperty("STRUCTURE ID"));
     }
 
+    /**
+     * Tests that data fields starting with a '>' are allowed.
+     *
+     * @cdk.bug 2911300
+     */
+    @Test public void testBug2911300() throws Exception {
+        String filename = "data/mdl/bug2911300.sdf";
+        InputStream ins = this.getClass().getClassLoader().
+            getResourceAsStream(filename);
+        MDLV2000Reader reader = new MDLV2000Reader(ins);
+        IChemFile fileContents = (IChemFile)reader.read(new ChemFile());
+        Assert.assertEquals(1, fileContents.getChemSequenceCount());
+        IChemSequence sequence = fileContents.getChemSequence(0);
+        IChemModel model = sequence.getChemModel(0);
+        Assert.assertNotNull(model);
+        IMoleculeSet som = model.getMoleculeSet();
+        Assert.assertNotNull(som);
+        Assert.assertEquals(1, som.getMoleculeCount());
+        IMolecule m = som.getMolecule(0);
+        Assert.assertNotNull(m);
+        Assert.assertEquals(">1", m.getProperty("IC50_uM"));
+    }
+
 }