RDkit-ers,
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.
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.
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.
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.
-Kirk
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