[Debichem-devel] Openbabel 2.1 ready?

[Michael Banck]

On Tue, Aug 14, 2007 at 06:22:33PM +0200, Michael Banck wrote:
> On Mon, Aug 13, 2007 at 07:14:39PM +0200, Daniel Leidert wrote:
> > What the current status of openbabel 2.1 in our repository? I think, it
> > was updated for the latest 2.1.1 release. Which things are on our TODO
> > list to update the Debian package?
> 
> Well, the remaining issue as far as I'm concerned is reverting the
> creation of the inchi packages.  We discussed this a bit already - I
> really think they don't belong in the openbabel source package as
> openbabel upstream is not going to maintain them, and we should have a
> seperate source package for it.  Plus 2.1.1 is definetely wrong as
> version number for them.  I asked on this list (MsgId:
> <20070721122911.GA12127 at nighthawk.chemicalconnection.dyndns.org> )
> about users of inchi besides openbabel, and nobody replied so far.

Egon Willighagen commented that CDK can use inchi, but it is not
packaged so far.

Anyway, I had another look at inchi, and read parts of the inchi-discuss
mailing list at sourceforge, and am even less leaning towards shipping
it now.  Andrew Dalke did a code review and commented that the API isn't
really that much suitable as a shared library, leaking a lot of
uncessary stuff etc.  Also, it got noted that the upstream zipfile
totally lacks copyright notices, OpenBabel put the COPYING.LIB into it
based on what is on the iupac homepage it seems, and what the upstream
authors said.

So I think we shouldn't ship inchi for now, but work towards getting a
proper unix-usable release out of upstream at some point.


Michael