On Tue, Mar 22, 2016 at 11:05 AM, Otis Rothenberger <osrot...@icloud.com>
wrote:
> Hi Richard,
>
> That model is coming from Resolver. Resolver does not use MM to compute 3d
> models. Basically, the steps are as follows:
>
> 1) The connection identifier (SMILES, InChI, IUPAC, etc) is broken down
> into fragments called ensembles. Fixed geometries for these fragments exist
> in memory.
> 2) The ensembles are reassembled carrying their fixed geometry into the
> final SDF.
>
>
I did not know that! Thank you, Otis. So perhaps the problem with taxol is
that it doesn't have some sort of fragment it needs?
------------------------------------------------------------------------------
Transform Data into Opportunity.
Accelerate data analysis in your applications with
Intel Data Analytics Acceleration Library.
Click to learn more.
http://pubads.g.doubleclick.net/gampad/clk?id=278785351&iu=/4140
_______________________________________________
Jmol-users mailing list
Jmol-users@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/jmol-users
