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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