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

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

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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