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.
On Wed, Nov 27, 2013 at 3:36 PM, Dimitri Maziuk <dmaz...@bmrb.wisc.edu>wrote:
> On 11/27/2013 02:03 PM, Igor Filippov wrote:
> > It doesn't have to be there, but it can be.
> > I believe according to the specs it's the "molecule name", similar to
> what
> > one gets at the top of the MDL mol file,
> > or in SD file property.
>
> Then I think it should be documented someplace to save naive users some
> WTF? moments. As in
>
> "you can *not* insert the output of pybel.Molecule.write(format=X) in a
> database as is and then expect to find X in there. It may work for some
> values of X, e.g. inchi. For smiles
> CC
> will not match
> CC\t/mirror/pdb/ftp/ligand_expo/EHN.pdb
> You have been warned."
>
> --
> Dimitri Maziuk
> Programmer/sysadmin
> BioMagResBank, UW-Madison -- http://www.bmrb.wisc.edu
>
>
------------------------------------------------------------------------------
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
