Re: [OpenBabel-scripting] Unable to set molecule name in pybel?

[Noel O'B. <bao...@gm...>]

In the 'new' version, an exception is raised (thanks to Andrew Dalke
for the patch).

On 05/09/2008, Andrew Fant <fa...@po...> wrote:
> Fair enough.  I'll dig into the code and see.  If the title is immutable,
> shouldn't an attempt to change it raise some sort of exception though,
> rather than just silently dropping it on the floor?
>
>  Andy
>
>
>  Noel O'Boyle wrote:
>
> > I can't easily check at the moment (I'm on holidays), but earlier
> > versions of Pybel didn't allow the user to set the title, just read
> > the title. If it's not available in the latest Pybel (just look at the
> > source code of pybel.py in the Molecule class), for sure it's in the
> > pybel.py that's bundled with cinfony.
> >
> > Noel
> >
> > 2008/9/4 Andrew Fant <fa...@po...>:
> >
> > > OK.  I'm probably missing something really simple here, but I am
> > > converting a dataset from a bunch of grody old hyperchem files into an
> > > SD file. Along the way, I am using:
> > >
> > > mol.title=name
> > >
> > > to supposedly set the molecule's title to the value of name (just a
> > > hacked-up variant of the filename it came from).
> > >
> > > The problem is that the title doesn't get exported as I write the file
> > > to the new sd file.  I get a molblock header that looks like:
> > >
> > >  OpenBabel09030819443D
> > >
> > >  78 81  0  0  0  0  0  0  0  0999 V2000
> > >
> > > and then the molecular coordinates.  I didn't see anything obvious
> > > online about this behavior.  Am I doing something really stupid, or is
> > > this a known will-fix that I am jumping the gun on?
> > >
> > > Thanks,
> > >    Andy
> > >
> > >
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