Only emit when the option is set.

johnmay · johnmay · commit 106c09a76af2 · 2020-07-20T12:40:27.000+01:00
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
@@ -231,7 +231,8 @@ public int compare(List<Integer> a, List<Integer> b) {
 
         }
 
-        if (state.ligandOrdering != null && !state.ligandOrdering.isEmpty()) {
+        if (SmiFlavor.isSet(opts, SmiFlavor.CxLigandOrder) &&
+            state.ligandOrdering != null && !state.ligandOrdering.isEmpty()) {
 
             if (sb.length() > 2) sb.append(',');
             sb.append("LO");
diff --git a/storage/smiles/src/main/java/org/openscience/cdk/smiles/SmiFlavor.java b/storage/smiles/src/main/java/org/openscience/cdk/smiles/SmiFlavor.java
@@ -164,15 +164,20 @@ private SmiFlavor() {
      */
     public static final int CxFragmentGroup     = 0x100000;
 
+    /**
+     * Output ligand order information.
+     */
+    public static final int CxLigandOrder       = 0x200000;
+
     /**
      * Renumber AtomAtomMaps during canonical generation
      */
-    public static final int AtomAtomMapRenumber = Canonical | AtomAtomMap | 0x200000;
+    public static final int AtomAtomMapRenumber = Canonical | AtomAtomMap | 0x2000000;
 
     /**
      * Output CXSMILES layers.
      */
-    public static final int CxSmiles            = CxAtomLabel | CxAtomValue | CxRadical | CxFragmentGroup | CxMulticenter | CxPolymer;
+    public static final int CxSmiles            = CxAtomLabel | CxAtomValue | CxRadical | CxFragmentGroup | CxMulticenter | CxPolymer | CxLigandOrder;
 
     /**
      * Output CXSMILES layers and coordinates.

Original file line number	Diff line number	Diff line change
`@@ -231,7 +231,8 @@ public int compare(List<Integer> a, List<Integer> b) {`
`231`	`231`
`232`	`232`	`}`
`233`	`233`
`234`		`- if (state.ligandOrdering != null && !state.ligandOrdering.isEmpty()) {`
	`234`	`+ if (SmiFlavor.isSet(opts, SmiFlavor.CxLigandOrder) &&`
	`235`	`+ state.ligandOrdering != null && !state.ligandOrdering.isEmpty()) {`
`235`	`236`
`236`	`237`	`if (sb.length() > 2) sb.append(',');`
`237`	`238`	`sb.append("LO");`