Hi Mark,
Good to hear the workshop was effective!
Not sure what OS you use or how your python is set up but try adding the
RDKit folder path to your PYTHONPATH. Then launch a python prompt and type:
>>from rdkit import rdBase
>>print rdBase.rdkitVersion
if this works fine, then you'd be able to use RDKit with ipython and
ipython notebook.
Hope this helps.
George
---------------------------
George Papadatos
EMBL-EBI
On 23 December 2013 12:42, Mark Forster <markf.opensou...@gmail.com> wrote:
> RDkit team and users
>
> I have just joined the RDkit discuss mailing list and as a newbie to RDkit
> I have some entry level questions.
> I did a quick search of the mailing list and some google searching, but no
> clear solution popped up.
> Can I get some pointers to this simple question?
>
> If the RDkit tools are installed as described here:
> http://rdkit.readthedocs.org/en/latest/Install.html
>
> What additional steps are required to get the RDkit functionality working
> in an ipython notebook?
>
> Experience suggests it might be something like setting PYTHONPATH but does
> a step by step guide exist?
> I saw the functionality demonstrated and used extensively at a recent EBI
> training workshop. Fantastic stuff.
> It is available with the MyCHEMBL virtual machine download, but at 18GB
> this is a network hog.
> Hence I would just like to get the installation steps needed to get RDkit
> and iPython NB working in harmony.
>
> regards
>
> Mark Forster
>
>
> ------------------------------------------------------------------------------
> Rapidly troubleshoot problems before they affect your business. Most IT
> organizations don't have a clear picture of how application performance
> affects their revenue. With AppDynamics, you get 100% visibility into your
> Java,.NET, & PHP application. Start your 15-day FREE TRIAL of AppDynamics
> Pro!
> http://pubads.g.doubleclick.net/gampad/clk?id=84349831&iu=/4140/ostg.clktrk
> _______________________________________________
> Rdkit-discuss mailing list
> Rdkit-discuss@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
>
>
------------------------------------------------------------------------------
Rapidly troubleshoot problems before they affect your business. Most IT
organizations don't have a clear picture of how application performance
affects their revenue. With AppDynamics, you get 100% visibility into your
Java,.NET, & PHP application. Start your 15-day FREE TRIAL of AppDynamics Pro!
http://pubads.g.doubleclick.net/gampad/clk?id=84349831&iu=/4140/ostg.clktrk
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
