Re: [Joelib-devel] Re: [Open Babel] Atom types and protonation models

On Mon, Feb 17, 2003 at 08:38:55AM +0100, Joerg K. Wegner wrote:
> Have a nice exam !:-)

Yeah!	

> >There's also the FSAtom project: http://www.fsatom.org/ which looks 
> >similar to what we're talking about.
> I will have a look ... i know that Ghemical uses OElib(OpenBabel) also.

xdrawchem/chemtool do, too. While chemtool calls the obabel-executable
via a pipe or something, xdrawchem includes the whole source-tree.

It sure would be nice to have a stable libopenbabel for 3rd parties to
use, but with the current rate of development, we're still far from
that, *kickmyself*

> >Open Babel loads most of these from text files, which has enabled 
> >workarounds for some bugs. They're all under the GPL and I'd be glad to 
> >set aside a separate CVS repository for just these data files.
> Perfect, that's what i thought !!!

I am not totally convinced that thoses text-files are appropriate for a
library. You are expected to be able to install different versions of a
library next to the other. Two thoughts on this:

1. Install the text-files in a per-version directory like
${sharedir}/openbabel/${version}, expanding to
/usr/share/openbabel/2.00 on GNU systems or something.

2. Have a library function to override all or specific files with a
locally provided one by the calling program, e.g.
/usr/share/xdrawchem/openbabel/extable.txt. Most programs don't need all
the extensions babel provides and their users might get confused at all
the options.

I didn't check the code, perhaps 2. is already there...

Michael