Hi Michal,
On Fri, Feb 28, 2014 at 1:22 PM, Michal Krompiec
<[email protected]>wrote:
> Hello,
> I am trying to implement substructure searching with fingerprint-based
> screening in Knime, using RDKit fingerprints (I know that a database
> would be the preferred solution, but for some reasons I'd rather use
> Knime).
In order to do this, I need an equivalent of
> DataStructs.AllProbeBitsMatch() function (or at just logical operators
> on DenseBitVectorCell) - is it possible in Knime? Or otherwise, is it
> possible to convert a DenseBitVectorCell column to something else?
>
I'm afraid that I don't know how to do this from within any of the knime
nodes.
We currently have an item on the ToDo list for the RDKit nodes to allow
using fingerprint-based screening to make substructure searching faster.
The bit operations are clearly usable at the java level. I'm not 100% sure
what the timeline is for completing that work (I need to check with
Manuel), but it shouldn't be too long.
-greg
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