Thanks very much. Problem solved.
As a point of interest (it is also noted in the wiki). I needed to use:
OBCommentData commentBack = openbabel_java.toCommentData(mol.GetData("cmt"));
instead of:
OBCommentData commentBack = (OBCommentData) mol.GetData("cmt");
Best,
Jon
On 17 September 2012 16:24, Noel O'Boyle <baoille...@gmail.com> wrote:
> Use CloneData instead of SetData.
>
> On 17 September 2012 15:16, Jon Fuller <jonathan.ful...@gmail.com> wrote:
>> 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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