Re: [Open Babel] Re: Roadmap to 2.0 release

[Michael B. <mb...@gm...>]

On Sun, Mar 16, 2003 at 08:31:22PM -0600, Geoff Hutchison wrote:
> OK, I had a bit of free time the last week and I did some cleanup and 
> put in some features (most critically isotopes). And I pinned down some 
> bugs uncovered by a roundtrip program I whipped up.

great.
 
> So I thought a bit about the roadmap for the next release and 
> ultimately 2.0. (I think that from a software quality standpoint, we 
> want at least a feature-complete "preview" or "beta" before 2.0.0.)
 
yes, absolutely.

> Suggestions/questions on the roadmap would be greatly appreciated. If 
> needed, we can break out topics into separate e-mails.
> 
> * Build shared library support (via Automake, Libtool)

I can look into this.

> * Handle multi-structure files
>  - including files with 2D/3D "conformers"
  * Handle Reactions

What about this? CML can do this, as told by Peter. MDL molfiles are
capable of this, too.

On the other hand, perhaps having a second library especially for
dealing with reactions would be cleaner (after all, this is Object
orientated). We could also have other libraries for specific QC and
Crystal stuff.

> * Store/translate additional molecular information:
>  - Total Charge (Done)
>  - Molecule keywords
>  - Crystal Cell Parameters (Done)
>  - Custom atom information (Done)
>  - Custom bond information (Done)
>  - Isotopes (Done)
   - Multiplicity?
 
Other stuff from the top of my mind:

  * Change the source directory to 'openbabel' from 'src', will allow
  for easier handling of headers. I can do this.
  * Move all file-type code into openbabel/filetypes, or similar, to clean
  up a bit the flat source directory? Again, I'm volunteering[1] :)
  * Incorporate the symmetry stuff. I'm still not convinced we're allowed
  to use the code though. Is Stefan Kebekus MIA?
  * Rethink the CLI. Right now, only CML has got options. Should we make
  it possible for every filetype to have options? A common interface
  that can be used by graphical frontends would be nice
  * Let the filetypes to be incorporated into the library be chosing at
  build time. Right now, building openbabel takes a considerable amount
  of the time used for building xdrawchem and ghemical. OTOH, when we
  have a shared library, this won't be needed anymore, but still.


cheers,

Michael

-- 
[1] Sorry if I seem to only grasp the easy tasks, but I'm really short
in time right now :(