Don't output Data sgroups by default.

johnmay · johnmay · commit 3eb31e385368 · 2020-09-29T11:52:29.000+01:00
org.openscience.cdk.smiles.CxSmilesGeneratorTest#chembl367774
"OC(=O)C1=CC(F)=CC=2NC(=NC12)C3=CC=C(C=C3F)C4=CC=CC=C4 |SgD:9:MRV_IMPLICIT_H:IMPL_H1::,SgD:11:MRV_IMPLICIT_H:IMPL_H1::|"
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
@@ -177,12 +177,12 @@ private SmiFlavor() {
     /**
      * Output data Sgroups.
      */
-    public static final int CxDataSgroups       = 0x200000;
+    public static final int CxDataSgroups       = 0x400000;
 
     /**
      * Output CXSMILES layers.
      */
-    public static final int CxSmiles            = CxAtomLabel | CxAtomValue | CxRadical | CxFragmentGroup | CxMulticenter | CxPolymer | CxLigandOrder | CxDataSgroups;
+    public static final int CxSmiles            = CxAtomLabel | CxAtomValue | CxRadical | CxFragmentGroup | CxMulticenter | CxPolymer | CxLigandOrder;
 
     /**
      * Output CXSMILES layers and coordinates.
