Hi, I can't resist not to recommend beaker (https://github.com/mnowotka/chembl_beaker) as a client-server solution :)
Regards, Michał On Fri, Aug 29, 2014 at 7:30 PM, Greg Landrum <[email protected]> wrote: > Hi Kirk, > > > On Friday, August 29, 2014, Robert DeLisle <[email protected]> wrote: >> >> Hello, all. Long time, no see. >> > > Welcome back! > >> >> I have a project in which an application is being developed in Java and I >> would like to use some of the RDKit functionality to enhance it. I can >> easily write the Python code to do what I need, but I need to get that into >> a form that can be accessed from Java. >> >> The only solution I've come up with is to use something akin to py2exe >> which has the nice feature of not requiring the full Python and RDKit >> installation on the target machine, but would require some type of >> intermediate step (probably a file process) to pass data between Java and >> the .exe. Ideally, it would be nice to pass the results through interfaces, >> but that's being quite hopeful. >> >> I've searched through the RDKit-discuss archives for this type of thing, >> but I haven't seen anything that really answers my question. Also, I know >> there are RDKit KNIME nodes, so surely there's a direct way to this that I'm >> not aware of. > > > A (large) subset of RDKit functionality is available directly from Java > using the SWIG wrappers; this is how the KNIME nodes work. The Java wrapper > is under-documented, so getting up to speed with using it can be > non-trivial. The closest thing to example code available is the testing > code: > https://github.com/rdkit/rdkit/tree/master/Code/JavaWrappers/gmwrapper/src-test/org/RDKit > or the code for the knime nodes: > https://community.knime.org/svn/nodes4knime/trunk/org.rdkit/org.rdkit.knime.nodes/src/org/rdkit/knime/nodes/ > (though this can be somewhat hairy due to the amount of knime stuff that's > in there). > Fortunately, if you're using something like eclipse, you can always find out > what functions/methods are available. For documentation as to what those > functions/methods actually do, you can often use the C++ API documentation: > http://rdkit.org/docs/cppapi/index.html > > If the functionality you need is python only, or if you want to write your > RDKit code in Python, it's going to be trickier. You'll need to go out > through a separate file (as you mention above) or do something client-server > with the server written in Python. If you're using py2exe anyway, exploring > the client-server approach might be worthwhile. > > -greg > > > > > > ------------------------------------------------------------------------------ > Slashdot TV. > Video for Nerds. Stuff that matters. > http://tv.slashdot.org/ > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss > ------------------------------------------------------------------------------ Slashdot TV. Video for Nerds. Stuff that matters. http://tv.slashdot.org/ _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
