added a test for bug #2831420

Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
egonw · Sep 11, 2009 · 93536f0 · 93536f0
1 parent 242da91
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diff --git a/src/test/data/mdl/bug2831420.mol b/src/test/data/mdl/bug2831420.mol
@@ -0,0 +1,34 @@
+
+  CDK    8/3/09,11:10
+
+ 13 14  0  0  0  0  0  0  0  0999 V2000
+    2.3735    2.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.7634    3.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.8652    2.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.6450    5.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.7469    3.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.1475    6.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    4.1368    4.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.7231    7.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.5853    5.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+    0.2313    8.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.4133    6.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.5187    9.4339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
+    3.6013    6.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
+  2  1  2  0  0  0  0 
+  3  1  1  0  0  0  0 
+  4  2  1  0  0  0  0 
+  5  3  2  0  0  0  0 
+  6  4  1  0  0  0  0 
+  4  7  2  0  0  0  0 
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+  6 13  1  1  0  0  0 
+M  END
+
+
diff --git a/src/test/org/openscience/cdk/geometry/BondToolsTest.java b/src/test/org/openscience/cdk/geometry/BondToolsTest.java
@@ -212,6 +212,18 @@ public void testIsValidDoubleBondConfiguration_IAtomContainer_IBond() throws Exc
 		IMolecule mol=chemFile.getChemSequence(0).getChemModel(0).getMoleculeSet().getMolecule(0);
 		Assert.assertEquals(2.0943946986086157,BondTools.giveAngleFromMiddle(mol.getAtom(0),mol.getAtom(2),mol.getAtom(3)),0.2);
 	}
+
+	/**
+	 * @cdk.bug 2831420
+	 */
+	@Test public void testBug2831420() throws Exception {
+		String filename = "data/mdl/bug2831420.mol";
+		InputStream ins = this.getClass().getClassLoader().getResourceAsStream(filename);
+		MDLV2000Reader reader = new MDLV2000Reader(ins);
+		ChemFile chemFile = (ChemFile)reader.read((ChemObject)new ChemFile());
+		IMolecule mol=chemFile.getChemSequence(0).getChemModel(0).getMoleculeSet().getMolecule(0);
+		Assert.assertTrue(BondTools.isStereo(mol, mol.getAtom(5)));
+	}
 }