[Openchemistry-developers] Sample CSV data for mongochem?

[Marcus D. Hanwell]

Hi Eric,

On Wed, Feb 6, 2013 at 8:35 AM, Eric E. Monson <emonson at cs.duke.edu> wrote:
> Hey Marcus,
>
> If you could post a piece of a database I could import and use, that would be great.

I have uploaded a small sample database that Kyle prepared, and posted
some basic instructions on our wiki
http://wiki.openchemistry.org/MongoChem to point at the build
instructions, the sample data file and hopefully give people an easier
ride in future. Thanks for persevering!
>
> The first major hurdle I had for building was that (since I didn't see the openchemistry superbuild until much later) none of the dependencies were listed on the mongochem wiki. So, I would try to run CMake and then run into some error. Then I would get that dependency built and installed, and then run in to another. After separately going through that with chemkit (which itself was hard to build), molequeue and the MongoDB dev library (had some trouble finding and building that on my system, too), it felt like quite an ordeal. (And that was with VTK, Qt, MongoDB itself already on my system, and boost and eigen being easy with homebrew.)

Added this to the front page, and the MongoChem page now. Thanks for
the feedback - the superbuild is intended to make this easier.
http://wiki.openchemistry.org/Build
>
> So, you could probably get quite a ways by having more detailed descriptions of the dependencies right on the mongochem wiki, rather than forcing people to hunt around for  them. Plus, let people know that the openchemistry superbuild is available. Plus, the issues we've been talking about with getting data in, which should include some documentation of the python scripts and pointers to getting chemkit built with python bindings since it relies on that.

We are working on enabling data import through the GUI, and the Python
scripts would be intended for larger data imports by expert users. I
will see what we can do to improve the process, and document these
dependencies more thoroughly.
>
> On my system the File->Add New Data and File->Server Settings don't seem to do anything. Plus, Quit isn't really tied to app shutdown (exit) – to quit I have to click the red button to dismiss the main window.

That is odd - quit works as expected here. This is Mac I guess? I will
double check on the Mac, but Linux it works as expected.
>
> Thanks for keeping in touch even though you're overseas,

It is great to be back, and hopefully the updated instructions and
sample database will make it easier to try out MongoChem!

Best wishes,

Marcus