Re: [Rdkit-devel] Beta of Q2 2011 Release Available

[Gianluca S. <gi...@gm...>]

On Thu, Jul 7, 2011 at 3:35 PM, Greg Landrum <gre...@gm...> wrote:
> On Thu, Jul 7, 2011 at 9:53 AM, Gianluca Sforna <gi...@gm...> wrote:
>> I just tried to build the beta into RPM packages; I've read that inchi
>> support is optional, so I guess there is a new cmake switch to trigger
>> it. However, all py* tests are now failing because "from inchi import
>> *" gives an ImportError.
>
> That's defniitely not what's supposed to happen (and isn't what
> happens for me when doing the standard in-tree install).

Now I see. The problem is that I'd need some help from your side to
also support some alternate standards, otherwise building proper
packages for end users is increasingly painful.

>
>> Probably I'm missing something obvious here, but given that import
>> line is in rdkit/Chem/__init__.py  that means python bindings are
>> basically unusable right now unless you also activate Inchi support.
>
> If you don't do the inchi installation cmake should create a file
> $RDBASE/rdkit/Chem/inchi.py that is basically empty.

So, examined this part a bit more and unfortunately, the feature as is
makes packaging harder: the main issue is that we will need to use the
system's provided inchi library but right now the build lacks any
support for that. In practice, I think I'd suggest:

1. add an option to build or not inchi support
2. add an option to use system's provided inchi
3. ensure tests works also before the in-tree install
4. skip inchi feature tests if disabled

For reference, I found OpenBabel is doing something very similar:
https://openbabel.svn.sourceforge.net/svnroot/openbabel/openbabel/trunk/CMakeLists.txt
https://openbabel.svn.sourceforge.net/svnroot/openbabel/openbabel/trunk/cmake/modules/FindInchi.cmake

Of course, if you are ok with the plan, I am willing to provide
patches for the above.


-- 
Gianluca Sforna

http://morefedora.blogspot.com
http://identi.ca/giallu - http://twitter.com/giallu