Merge pull request #166 from cdk/feature/V3000-writer

Support for writing Ctab V3000. Non-query features of atom and bond b…
cdk · Oct 11, 2015 · 5902bf1 · 5902bf1
2 parents 46263c5 + 1fec7fd
commit 5902bf1
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Showing 4 changed files with 1,234 additions and 1 deletion.
diff --git a/base/core/src/main/java/org/openscience/cdk/sgroup/SgroupKey.java b/base/core/src/main/java/org/openscience/cdk/sgroup/SgroupKey.java
@@ -29,6 +29,10 @@
 public enum SgroupKey {
     CtabType,
     CtabSubType,
+    /**
+     * Not to be confused with the subscript key
+     * this is Sgroup label not the bracket label (e.g. 'n').
+     */
     CtabLabel,
     CtabExpansion,
     CtabCorrespondence,

diff --git a/storage/io/src/main/java/org/openscience/cdk/io/MDLV2000Writer.java b/storage/io/src/main/java/org/openscience/cdk/io/MDLV2000Writer.java
@@ -30,6 +30,7 @@
 import java.io.OutputStreamWriter;
 import java.io.StringWriter;
 import java.io.Writer;
+import java.nio.charset.StandardCharsets;
 import java.text.NumberFormat;
 import java.text.SimpleDateFormat;
 import java.util.ArrayList;
@@ -210,7 +211,7 @@ public MDLV2000Writer(Writer out) {
      * @param output The OutputStream to write to
      */
     public MDLV2000Writer(OutputStream output) {
-        this(new OutputStreamWriter(output));
+        this(new OutputStreamWriter(output, StandardCharsets.UTF_8));
     }
 
     public MDLV2000Writer() {