By the way, I'm looking through the Java wrapper and I'm not seeing any
functions that would provide access to the 2D depiction code from Java.
Does that exist and I'm just not seeing it?
-Kirk
On Sun, Nov 30, 2014 at 9:37 PM, Robert DeLisle <[email protected]> wrote:
> 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
>>
>>
>>
>>
>
------------------------------------------------------------------------------
Download BIRT iHub F-Type - The Free Enterprise-Grade BIRT Server
from Actuate! Instantly Supercharge Your Business Reports and Dashboards
with Interactivity, Sharing, Native Excel Exports, App Integration & more
Get technology previously reserved for billion-dollar corporations, FREE
http://pubads.g.doubleclick.net/gampad/clk?id=157005751&iu=/4140/ostg.clktrk
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
