Dear All,
I had a question about the use of OBMol.SetData() through the Java
bindings. I would expect to be able to do something like this:
OBCommentData comment = new OBCommentData()
comment.SetData("This is a comment");
comment.SetAttribute("cmt");
mol.SetData(comment);
Then to read back something like this:
OBCommentData commentBack = (OBCommentData) mol.GetData("cmt");
However the SetData method does not exist in the OBMol class. As I
understand this differs to the C++ classes:
e.g. http://openbabel.org/dev-api/classOpenBabel_1_1OBGenericData.shtml
where I could use (here for the OBAtom):
atom.SetData(label);
Could anyone provide a suggestion as to how I should approach this problem?
I am using the OpenBabel 2.3.1 jar file (and related install).
Many thanks in advance,
Jon Fuller
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