Improved conversion of AtomContainer to CMLMolecule

Tools in the CML library tend to use the XMLContent value (see. [1]) Also ChemAxon MarvinSketch will not import with the bondStereo invalid (probably a bug) but adding the XML value fixes this. [1] http://www.jarvana.com/jarvana/view/org/xml-cml/jumbo/6.0/jumbo-6.0-sour ces.jar!/org/xmlcml/cml/tools/StereochemistryTool.java?format=ok Change-Id: I141a43ca9e028b1da7cbf79cd13bf72934638012 Signed-off-by: Egon Willighagen <egonw@users.sourceforge.net>
cdk · Jun 14, 2012 · b4e480c · b4e480c
1 parent 8caf84c
commit b4e480c
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/src/main/org/openscience/cdk/libio/cml/Convertor.java b/src/main/org/openscience/cdk/libio/cml/Convertor.java
@@ -734,8 +734,10 @@ public CMLBond cdkBondToCMLBond(IBond cdkBond) {
             this.checkPrefix(bondStereo);
             if (cdkBond.getStereo() == IBond.Stereo.UP) {
                 bondStereo.setDictRef("cml:W");
+                bondStereo.setXMLContent("W");
             } else {
                 bondStereo.setDictRef("cml:H");
+                bondStereo.setXMLContent("H");
             }
             cmlBond.appendChild(bondStereo);
         }