Merge pull request cdk#1127 from cdk/patch/stefhk3-patch-2-fix

Patch/stefhk3 patch 2 fix
Medusoid · Nov 12, 2024 · bb12124 · bb12124
2 parents dedc951 + ea01adf
commit bb12124
Showing 1 changed file with 16 additions and 0 deletions.
diff --git a/storage/io/src/test/java/org/openscience/cdk/io/cml/CMLFragmentsTest.java b/storage/io/src/test/java/org/openscience/cdk/io/cml/CMLFragmentsTest.java
@@ -28,6 +28,7 @@
 
 import org.junit.jupiter.api.Assertions;
 import org.junit.jupiter.api.Test;
+import org.openscience.cdk.interfaces.IBond;
 import org.openscience.cdk.interfaces.IChemObject;
 import org.openscience.cdk.test.CDKTestCase;
 import org.openscience.cdk.interfaces.IAtom;
@@ -167,6 +168,21 @@ void testBond() throws Exception {
         Assertions.assertEquals("a2", atom2.getID());
     }
 
+    @Test
+    void testBondOrders() throws Exception {
+        String cmlString = "<molecule id='m1'><atomArray><atom id='a1'/><atom id='a2'/><atom id='a3'/></atomArray><bondArray><bond id='b1' atomRefs2='a1 a2'/><bond id='b2' atomRefs2='a1 a3' order='D'/></bondArray></molecule>";
+
+        IChemFile chemFile = parseCMLString(cmlString);
+        IAtomContainer mol = checkForSingleMoleculeFile(chemFile);
+
+        Assertions.assertEquals(3, mol.getAtomCount());
+        Assertions.assertEquals(2, mol.getBondCount());
+        org.openscience.cdk.interfaces.IBond bond = mol.getBond(0);
+        Assertions.assertNull(bond.getOrder());
+        bond = mol.getBond(1);
+        Assertions.assertEquals(IBond.Order.DOUBLE, bond.getOrder());
+    }
+
     @Test
     void testBond2() throws Exception {
         String cmlString = "<molecule id='m1'><atomArray><stringArray builtin='id'>a1 a2</stringArray></atomArray><bondArray><stringArray builtin='atomRefs'>a1</stringArray><stringArray builtin='atomRefs'>a2</stringArray></bondArray></molecule>";