Thanks, Greg! That helps a lot. I think I'm on the right track now, and
if I can wrap my head around how to get all the dependencies to talk to
each other appropriately (DLLs, etc.), I should be on my way. Any tips on
configuration are always appreciated. (This is what I get for venturing
into Java world, right?)
As for the archaeology, like I tell everyone - I'm thorough. 8^D
-Kirk
On Sun, Nov 30, 2014 at 8:32 PM, Greg Landrum <[email protected]>
wrote:
> Hi Kirk,
>
> On Mon, Dec 1, 2014 at 2:14 AM, Robert DeLisle <[email protected]>
> wrote:
>
>>
>> I've been working with RDKit from Java for a while now and I'm spinning
>> my wheels due to being too new to Java. I'm very comfortable with RDKit
>> from Python, but Java is a new animal for me. I've downloaded the RDKit
>> Java binaries and I have this:
>>
>> boost_system-vc100-mt-1_51.dll
>> GraphMolWrap.dll
>> org.RDKit.jar
>> org.RDKitDoc.jar
>>
>> The two DLLs are most likely C++ libraries that are compiled into .dll so
>> that the code can use them. I know this is true for boost and I'm guessing
>> the GraphMolWrap.dll is similar.
>>
>
> Exactly.
>
>
>> The two .jar files are the pieces of interest, but I cannot seem to find
>> any documentation on RDKit from Java to get started. I can find some other
>> examples - mostly the KNIME nodes for RDKit - that give me some clues
>> toward function names, etc. but I'm stuck as to how to even get started.
>>
>
> Yeah, the code for the knime nodes has too much knime and not enough RDKit
> to be useful as a place to learn.
>
>
>>
>> I did find this: https://code.google.com/p/rdkit/wiki/SwigExperiment
>>
>> At the bottom I see a Jython console session, but I'm just not able to
>> convert this into a .java file which I can compile with javac and then
>> actually run.
>>
>
> Wow; that's ancient. Nice archaeology to find it. :-)
>
>
>> Any tips on how to import libraries into a very simple chunk of Java
>> code? Or better yet, 5-10 lines of a .java file that does something
>> mindlessly simple would be great to help me get started.
>>
>>
> The Java (and C#) wrappers are "under-documented" and there's very little
> sample code out there.
> Probably your best bet is the testing code for the java wrapper:
>
> https://github.com/rdkit/rdkit/tree/master/Code/JavaWrappers/gmwrapper/src-test/org/RDKit
> This isn't comprehensive, but it does contain at least a starting point
> for most of the functionality.
>
> Best,
> -greg
>
>
>
>
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