Well, Figure 10 shows that a molecule with about 25 heavy atoms takes about
50 ms to optimize.
In John Mayfield's UGM talk, it looks like CDK is taking an average of 1 ms
for "easy" structures and 56 ms for the hard ones, some of which are
depicted and have far more than 25 heavy atoms.
We don't know the details of the two data sets, so a head-to-head
comparison is tough, but intuitively, 20 structures/sec sounds slow.
Having said that, it's reasonable to pay a price in speed for additional
quality and robustness.
Obviously, it doesn't matter if you're rendering just few structures, but
in a scenario where you might be downloading a hundred SMILES from a DB and
displaying them on a grid in a browser, computing the 2D depictions on the
fly, waiting 5 sec for a page refresh wouldn't be great.
-P.
On Thu, Dec 15, 2016 at 4:22 PM, Dimitri Maziuk <dmaz...@bmrb.wisc.edu>
wrote:
> On 12/15/2016 02:53 PM, Peter S. Shenkin wrote:
> > Looks good, but maybe too slow for production use... (?)
>
> I wonder what kind of production use would require sub-second wall clock
> time for this.
>
> --
> Dimitri Maziuk
> Programmer/sysadmin
> BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
>
>
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