[ghemical-devel] public inchi header files

[Michael Banck]

Hi,

right now, we install all the header files from
[openbabel]/src/formats/inchi into $(includedir)/inchi.  This means that
as soon as a new version of inchi is released which changes any of the
structs or functions calls, we will have to rev the includedir and the
library, as some 3rd party software we do not know of might use them.

I have not taken a close look at the inchi code yet, but I think only
the file inchi_api.h (and maybe inchi_dll*.h?) are supposed to be
exposed as the inchi API.  This seems to be confirmed on page 13 of the
InChI User guide:

  "The description of the InChI library interface is located in
   ``inchi_api.h'' file included in the package."

So, I suggest we only install that file into the includedir, but maybe
somebody more familiar with inchi can comment on this?

This issue is probably more pressing for people distributing the inchi
library (possibly along with openbabel) than ourselves, e.g. I have
exempted inchi in the Debian GNU/Linux openbabel2 package for the time
being.

Along these lines, I would also suggest maybe setting up an external
inchi (sourceforge? savannah? bioinformatics?) project, which aims to
provide the source code from IUPAC, but transforming it to a more
Unix-like automake/autoconf build system, as has been done by us
already.  Seeing how InChI is a IUPAC standard I understand this is a
delicate subject and great care should be taken not to introduce
incompatible changes which might corrupt the project.


Michael