Allow nullable subscript/superscript for brackets. subscript default …

…to n, and superscript to EU (either/unspecified)
cdk · Apr 26, 2017 · 503798c · 503798c
1 parent bea78e7
commit 503798c
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Showing 3 changed files with 7 additions and 4 deletions.
diff --git a/storage/smiles/src/main/java/org/openscience/cdk/smiles/CxSmilesGenerator.java b/storage/smiles/src/main/java/org/openscience/cdk/smiles/CxSmilesGenerator.java
@@ -264,9 +264,11 @@ public int compare(PolymerSgroup a, PolymerSgroup b) {
                 sb.append(':');
                 appendIntegers(ordering, ',', sb, sgroup.atomset);
                 sb.append(':');
-                sb.append(sgroup.subscript);
+                if (sgroup.subscript != null)
+                    sb.append(sgroup.subscript);
                 sb.append(':');
-                sb.append(sgroup.supscript.toLowerCase(Locale.ROOT));
+                if (sgroup.supscript != null)
+                    sb.append(sgroup.supscript.toLowerCase(Locale.ROOT));
             }
         }
 

diff --git a/storage/smiles/src/main/java/org/openscience/cdk/smiles/CxSmilesState.java b/storage/smiles/src/main/java/org/openscience/cdk/smiles/CxSmilesState.java
@@ -117,7 +117,7 @@ static final class PolymerSgroup {
         final String        supscript;
 
         PolymerSgroup(String type, List<Integer> atomset, String subscript, String supscript) {
-            assert type != null && atomset != null && subscript != null && supscript != null;
+            assert type != null && atomset != null;
             this.type = type;
             this.atomset = new ArrayList<>(atomset);
             this.subscript = subscript;

diff --git a/storage/smiles/src/main/java/org/openscience/cdk/smiles/SmilesGenerator.java b/storage/smiles/src/main/java/org/openscience/cdk/smiles/SmilesGenerator.java
@@ -836,10 +836,11 @@ else if (val == CxSmilesState.Radical.Trivalent)
                     case CtabGeneric:
                     case CtabComponent:
                     case CtabGraft:
+                        String supscript = sgroup.getValue(SgroupKey.CtabConnectivity);
                         state.sgroups.add(new CxSmilesState.PolymerSgroup(getSgroupPolymerKey(sgroup),
                                                                           toAtomIdxs(sgroup.getAtoms(), atomidx),
                                                                           sgroup.getSubscript(),
-                                                                          (String) sgroup.getValue(SgroupKey.CtabConnectivity)));
+                                                                          supscript));
                         break;
 
                     case ExtMulticenter: