Excellent - thank you!
Where else I can expect an answer at 2am on Sunday night :)
Igor
On Sun, Jan 19, 2014 at 1:59 AM, Greg Landrum <[email protected]>wrote:
> 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
>
>
>
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