Re: [Rdkit-discuss] drawing code take 3

Yes, of course, storing the images is an alternative. -P. On Thu, Dec 15, 2016 at 5:46 PM, Dimitri Maziuk wrote: > On 12/15/2016 04:23 PM, Peter S. Shenkin wrote: > > > Obviously, it doesn't matter if you're rendering just few structures, but > > in a scenario where you

Re: [Rdkit-discuss] drawing code take 3

On 12/15/2016 04:23 PM, Peter S. Shenkin wrote: > 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

Re: [Rdkit-discuss] drawing code take 3

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

Re: [Rdkit-discuss] drawing code take 3

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

Re: [Rdkit-discuss] drawing code take 3

Looks good, but maybe too slow for production use... (?) -P. On Thu, Dec 15, 2016 at 3:38 PM, Chris Swain wrote: > At first glance this looks an interesting approach. > > Simulation-Based Algorithm for Two-Dimensional Chemical Structure Diagram > Generation of Complex Molecules

Re: [Rdkit-discuss] drawing code take 3

At first glance this looks an interesting approach. Simulation-Based Algorithm for Two-Dimensional Chemical Structure Diagram Generation of Complex Molecules and Ligand–Protein Interactions DOI: http://dx.doi.org/10.1021/acs.jcim.6b00391 > On 27 Sep 2016, at 05:38,