Hi Igor,
On Saturday, January 18, 2014, Igor Filippov <[email protected]>
wrote:
> I was wondering if anyone might have a simple example how to use MaxMin
> picker from C++?
> The source code doesn't seem to have a helpful test file for this
> functionality
> and I am a bit stuck figuring out if I need to use pick or lazypick and
> how to construct the distance
> matrix in the form suitable for rdkit.
>
>
Good point; there should be some tests for that functionality.
I put together a bit of sample code here:
https://gist.github.com/greglandrum/8501410
That shows two different ways of using the picker: with a distance matrix
and "lazy" mode. For larger datasets the "lazy" mode, which does not need
to calculate and store the distance matrix, is considerably faster.
Best,
-greg
------------------------------------------------------------------------------
CenturyLink Cloud: The Leader in Enterprise Cloud Services.
Learn Why More Businesses Are Choosing CenturyLink Cloud For
Critical Workloads, Development Environments & Everything In Between.
Get a Quote or Start a Free Trial Today.
http://pubads.g.doubleclick.net/gampad/clk?id=119420431&iu=/4140/ostg.clktrk
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
