Default SMILES output.

cdk · Aug 24, 2016 · 9cece8b · 9cece8b
1 parent cae0258
commit 9cece8b
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Showing 2 changed files with 12 additions and 3 deletions.
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
@@ -172,6 +172,13 @@ private SmiFlavor() {
      */
     public static final int Absolute            = Canonical | Isomeric;
 
+
+    /**
+     * Default SMILES output write Stereochemistry, Atomic Mass, and CXSMILES layers. The
+     * ordering is not canonical.
+     */
+    public static final int Default             = Stereo | AtomicMass | CxSmiles;
+
     /**
      * Output canonical SMILES with stereochemistry, atomic masses using the
      * InChI labelling algorithm {@cite OBoyle12}. With delocalised charges

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
@@ -206,13 +206,15 @@ public final class SmilesGenerator {
     private final int       flavour;
 
     /**
-     * Create the generic SMILES generator.
-     * @see #generic()
+     * Create the SMILES generator, the default output is described by: {@link SmiFlavor#Default}
+     * but is best to choose/set this flavor.
+     *
+     * @see SmiFlavor#Default
      * @deprecated use {@link #SmilesGenerator(int)} configuring with {@link SmiFlavor}.
      */
     @Deprecated
     public SmilesGenerator() {
-        this(0);
+        this(SmiFlavor.Default);
     }
 
     /**