Hello Martin,
On 22 June 2011 17:19, Noel O'Boyle <baoille...@gmail.com> wrote:
> On 22 June 2011 13:35, Martin Guetlein <martin.guetl...@googlemail.com>
> wrote:
> >
> > On Mon, Jun 20, 2011 at 2:28 PM, Martin Guetlein
> > <martin.guetl...@googlemail.com> wrote:
> >>
> >> Hello all,
> >>
> >> when converting a aromatic smiles to sdf, it does only contain single
> and
> >> double bonds (kekule notation).
> >>
> >> how can I have aromatic bonds in my sdf?
> >>
> >> (I tried openbabel-2.3.0, via command line and c++ api)
> >>
> >> Best regards,
> >> Martin
> >
> > Anybody?
> > Isn't possible to avoid the kekulization when printing the SDF?
>
> Looks like you're right.
>
>
Citing the SDF spec :
http://www.symyx.com/downloads/public/ctfile/ctfile.jsp
ctfile.pdf , page 16
Bond type
Integer:
1 = single
2 = double
3 = triple
4 = aromatic
5 = single or double
6 = single or aromatic
7 = double or aromatic
8 = any
Types 4 through 8 are for queries only.
Regards,
Nina Jeliazkova
> > Please help,
> > Martin
> >
> >
> >>
> >> --
> >> Dipl-Inf. Martin Gütlein
> >> Phone:
> >> +49 (0)761 203 7633 (office)
> >> +49 (0)177 623 9499 (mobile)
> >> Email:
> >> guetl...@informatik.uni-freiburg.de
> >
> >
> >
> > --
> > Dipl-Inf. Martin Gütlein
> > Phone:
> > +49 (0)761 203 7633 (office)
> > +49 (0)177 623 9499 (mobile)
> > Email:
> > guetl...@informatik.uni-freiburg.de
> >
> >
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>
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