bugfix for InchiToStructure with isotopes

dkatzel-ncats · dkatzel-ncats · commit 4657402d42dd · 2021-03-09T16:21:31.000-05:00
diff --git a/storage/inchi/src/main/java/org/openscience/cdk/inchi/InChIToStructure.java b/storage/inchi/src/main/java/org/openscience/cdk/inchi/InChIToStructure.java
@@ -181,7 +181,7 @@ protected void generateAtomContainerFromInchi(IChemObjectBuilder builder) throws
             int isotopicMass = iAt.getIsotopicMass();
 
             if (isotopicMass != 0) {
-                if (ISOTOPIC_SHIFT_FLAG == (isotopicMass & ISOTOPIC_SHIFT_FLAG)) {
+                if (0 != (isotopicMass & ISOTOPIC_SHIFT_FLAG)) {
                     try {
                         int massNumber = Isotopes.getInstance().getMajorIsotope(cAt.getAtomicNumber()).getMassNumber();
                         cAt.setMassNumber(massNumber + (isotopicMass - ISOTOPIC_SHIFT_FLAG));
diff --git a/storage/inchi/src/test/java/org/openscience/cdk/inchi/InChIToStructureTest.java b/storage/inchi/src/test/java/org/openscience/cdk/inchi/InChIToStructureTest.java
@@ -256,4 +256,13 @@ public void readImplicitDeuteriums() throws Exception {
         }
         assertThat(dCount, is(5));
     }
+
+    @Test
+    public void isotope() throws Exception{
+        InChIToStructure parse = new InChIToStructure("InChI=1S/HI/h1H/p-1/i1-6",
+                SilentChemObjectBuilder.getInstance());
+        IAtomContainer mol = parse.getAtomContainer();
+        assertThat(mol.getAtomCount(), is(1));
+        assertThat(mol.getAtom(0).getMassNumber(), is(121));
+    }
 }

Original file line number	Diff line number	Diff line change
`@@ -256,4 +256,13 @@ public void readImplicitDeuteriums() throws Exception {`
`256`	`256`	`}`
`257`	`257`	`assertThat(dCount, is(5));`
`258`	`258`	`}`
	`259`	`+`
	`260`	`+ @Test`
	`261`	`+ public void isotope() throws Exception{`
	`262`	`+ InChIToStructure parse = new InChIToStructure("InChI=1S/HI/h1H/p-1/i1-6",`
	`263`	`+ SilentChemObjectBuilder.getInstance());`
	`264`	`+ IAtomContainer mol = parse.getAtomContainer();`
	`265`	`+ assertThat(mol.getAtomCount(), is(1));`
	`266`	`+ assertThat(mol.getAtom(0).getMassNumber(), is(121));`
	`267`	`+ }`
`259`	`268`	`}`