Some corrections.

cdk · Oct 11, 2018 · 1834bef · 1834bef
1 parent 6819a15
commit 1834bef
Show file tree

Hide file tree

Showing 2 changed files with 4 additions and 4 deletions.
diff --git a/...mula/src/main/java/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulator.java b/...mula/src/main/java/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulator.java
@@ -270,7 +270,7 @@ public static String getString(IMolecularFormula formula, String[] orderElements
                     stringMF.append(q);
                 stringMF.append('+');
             } else {
-                if (q < 1)
+                if (q < -1)
                     stringMF.append(-q);
                 stringMF.append('-');
             }

diff --git a/.../src/test/java/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulatorTest.java b/.../src/test/java/org/openscience/cdk/tools/manipulator/MolecularFormulaManipulatorTest.java
@@ -1107,7 +1107,7 @@ public void test5() {
         IMolecularFormula ff = MolecularFormulaManipulator.getMolecularFormula(formula, builder);
         Assert.assertTrue(MolecularFormulaManipulator.compare(formula1,
                 MolecularFormulaManipulator.getMolecularFormula(formula, builder)));
-        Assert.assertEquals("O3S", MolecularFormulaManipulator.getString(ff));
+        Assert.assertEquals("[O3S]2-", MolecularFormulaManipulator.getString(ff));
         Assert.assertEquals(-2, ff.getCharge(), 0.00001);
     }
 
@@ -1257,7 +1257,7 @@ public void testImplicitH() throws Exception {
         IChemObjectBuilder bldr = SilentChemObjectBuilder.getInstance();
         IMolecularFormula mf = MolecularFormulaManipulator.getMolecularFormula("C6H6O", bldr);
         assertTrue(MolecularFormulaManipulator.adjustProtonation(mf, -1));
-        assertThat(MolecularFormulaManipulator.getString(mf), is("C6H5O"));
+        assertThat(MolecularFormulaManipulator.getString(mf), is("[C6H5O]-"));
         assertThat(mf.getCharge(), is(-1));
     }
 
@@ -1283,7 +1283,7 @@ public void testImplicitH() throws Exception {
         IChemObjectBuilder bldr = SilentChemObjectBuilder.getInstance();
         IMolecularFormula mf = MolecularFormulaManipulator.getMolecularFormula("HCl", bldr);
         assertTrue(MolecularFormulaManipulator.adjustProtonation(mf, -1));
-        assertThat(MolecularFormulaManipulator.getString(mf), is("Cl"));
+        assertThat(MolecularFormulaManipulator.getString(mf), is("[Cl]-"));
         assertThat(mf.getCharge(), is(-1));
         assertThat(mf.getIsotopeCount(), is(1));
     }