On Wed, Nov 27, 2013 at 1:13 PM, Dimitri Maziuk <dmaz...@bmrb.wisc.edu>wrote:
> On 11/27/2013 02:47 PM, Igor Filippov wrote:
> > It is documented in the Daylight specs (the main authority on SMILES):
> > http://www.daylight.com/dayhtml/doc/convert/
> >
> >
> > - When converting to SMILES, isomeric SMILES, SMARTS or SMIRKS
> formats,
> > the unique ID is written after the SMILES, isomeric SMILES, SMARTS or
> > SMIRKS, e.g, c1ccccc1 BENZENE or [C,Br][C;v4] QUERY1.
>
> So opensmiles folks are mistaken when they say on
> http://www.opensmiles.org/spec/open-smiles-4-output.html "The optional
> whitespace character and data that follows it are not part of the SMILES
> specification".
>
No, that's all wrong. The "opensmiles folks" is mostly me, and I also
wrote almost all of Daylight's original SMILES (and other) documentation
while I was there.
The Daylight document linked above has nothing to do with SMILES itself;
rather, it's the documentation for one of Daylight's application programs.
That particular program will write an identifier after the SMILES, which is
allowed by both Daylight's SMILES spec and by the OpenSMILES spec.
Likewise, OpenBabel can (optionally) write a name after the SMILES. But
that's just a feature of OpenBabel, not SMILES.
Craig
------------------------------------------------------------------------------
Rapidly troubleshoot problems before they affect your business. Most IT
organizations don't have a clear picture of how application performance
affects their revenue. With AppDynamics, you get 100% visibility into your
Java,.NET, & PHP application. Start your 15-day FREE TRIAL of AppDynamics Pro!
http://pubads.g.doubleclick.net/gampad/clk?id=84349351&iu=/4140/ostg.clktrk
_______________________________________________
OpenBabel-discuss mailing list
OpenBabel-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
