Add some additional test cases to weighted path descriptor.

cdk · Feb 4, 2022 · 47a4f94 · 47a4f94
1 parent 9ef4f2d
commit 47a4f94
Showing 1 changed file with 28 additions and 0 deletions.
diff --git a/.../test/java/org/openscience/cdk/qsar/descriptors/molecular/WeightedPathDescriptorTest.java b/.../test/java/org/openscience/cdk/qsar/descriptors/molecular/WeightedPathDescriptorTest.java
@@ -73,6 +73,34 @@ public void testButane() throws Exception {
         assertWeights(mol, 6.871320, 1.717830, 0.0, 0.0, 0.0);
     }
 
+    @Test
+    public void testPyrrole() throws Exception {
+        SmilesParser sp = new SmilesParser(SilentChemObjectBuilder.getInstance());
+        IAtomContainer mol = sp.parseSmiles("[nH]1cccc1");
+        assertWeights(mol, 9.6875,1.9375,2.875,0.0,2.875);
+    }
+
+    @Test
+    public void testFuran() throws Exception {
+        SmilesParser sp = new SmilesParser(SilentChemObjectBuilder.getInstance());
+        IAtomContainer mol = sp.parseSmiles("o1cccc1");
+        assertWeights(mol, 9.6875,1.9375,2.875,2.875,0.0);
+    }
+
+    @Test
+    public void testIndole() throws Exception {
+        SmilesParser sp = new SmilesParser(SilentChemObjectBuilder.getInstance());
+        IAtomContainer mol = sp.parseSmiles("[nH]1ccc2c1cccc2");
+        assertWeights(mol, 18.55905,2.06211,3.05042,0.0,3.05042);
+    }
+
+    @Test
+    public void testAbilify() throws Exception {
+        SmilesParser sp = new SmilesParser(SilentChemObjectBuilder.getInstance());
+        IAtomContainer mol = sp.parseSmiles("C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl");
+        assertWeights(mol, 61.78692,2.05956,20.71642,5.6356,10.01866);
+    }
+
     @Test
     public void testWpo() throws ClassNotFoundException, CDKException, Exception {
         try (InputStream ins = this.getClass().getResourceAsStream("wpo.sdf");