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Java bindings: OBMol.SetData()

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Jon Fuller

Java bindings: OBMol.SetData()

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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Noel O'Boyle

Re: Java bindings: OBMol.SetData()

Administrator

Use CloneData instead of SetData.

On 17 September 2012 15:16, Jon Fuller <[hidden email]> 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
>
> ------------------------------------------------------------------------------
> Live Security Virtual Conference
> Exclusive live event will cover all the ways today's security and
> threat landscape has changed and how IT managers can respond. Discussions
> will include endpoint security, mobile security and the latest in malware
> threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/
> _______________________________________________
> OpenBabel-discuss mailing list
> [hidden email]
> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss

------------------------------------------------------------------------------
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Exclusive live event will cover all the ways today's security and
threat landscape has changed and how IT managers can respond. Discussions
will include endpoint security, mobile security and the latest in malware
threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/
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OpenBabel-discuss mailing list
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Jon Fuller

Re: Java bindings: OBMol.SetData()

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 <[hidden email]> wrote:

> Use CloneData instead of SetData.
>
> On 17 September 2012 15:16, Jon Fuller <[hidden email]> 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
>>
>> ------------------------------------------------------------------------------
>> Live Security Virtual Conference
>> Exclusive live event will cover all the ways today's security and
>> threat landscape has changed and how IT managers can respond. Discussions
>> will include endpoint security, mobile security and the latest in malware
>> threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/
>> _______________________________________________
>> OpenBabel-discuss mailing list
>> [hidden email]
>> https://lists.sourceforge.net/lists/listinfo/openbabel-discuss

elizadd

Re: Java bindings: OBMol.SetData()

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Re: Java bindings: OBMol.SetData()

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