Greg, Nils, Andrew,
Thanks for all that info. Gives me plenty to work on!
Tim
On 19/05/2017 09:27, Andrew Dalke wrote:
> On May 19, 2017, at 08:33, Greg Landrum wrote:
>> The best solution to this is to use chemfp. It's a remarkable piece of
>> software.
> Thanks, Greg.
>
>> If you aren't wil
On May 19, 2017, at 08:33, Greg Landrum wrote:
> The best solution to this is to use chemfp. It's a remarkable piece of
> software.
Thanks, Greg.
> If you aren't willing to license that, the RDKit's search brute-force
> fingerprint search capabilities aren't too bad for in-memory fingerprints.
Hi Tim,
First the best answer: The best solution to this is to use chemfp. It's a
remarkable piece of software.
If you aren't willing to license that, the RDKit's search brute-force
fingerprint search capabilities aren't too bad for in-memory fingerprints.
There's some information in this slide
Hi Tim,
according to https://www.knime.org/files/01_greg_landrum.pdf, the
PostgreSQL cartridge can compare ~1 million compounds/sec on a single
CPU (and this talk is from 2011). ChemFP is much faster if you pre-load
all your FPs into main memory.
Hope this helps,
Nils
Am 18.05.2017 um 23:15 schr
I think I recall Greg mentioning that RDKit can be used for very fast
similarity search (e.g. all vs. all comparisons or searches against
multi-million sized datasets).
If so, is this part the of the standard distro, or something extra
(chemfp?).
And can it run inside the cartridge?
And any benc
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